# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d93d9072-b7cd-4841-9766-ce4fdb771a35/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 Mg(GaO2)2 / Fd-3m (227) / materials id 4590](https://mdr.nims.go.jp/datasets/a29f591a-aefd-46d2-8791-295fdb762186)

## 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,     4.184242320000000,     4.184242320000000 ] # a  - [     4.184242320000000,     0.000000000000000,     4.184242320000000 ] # b  - [     4.184242320000000,     4.184242320000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.363751290000000,  0.908746130000000,  0.363751290000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.886248710000000,  0.886248710000000,  0.886248710000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.886248710000000,  0.886248710000000,  0.341253870000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.341253870000000,  0.886248710000000,  0.886248710000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.363751290000000,  0.363751290000000,  0.908746130000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.908746130000000,  0.363751290000000,  0.363751290000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.886248710000000,  0.341253870000000,  0.886248710000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.363751290000000,  0.363751290000000,  0.363751290000000 ]    mass: 15.999400  - symbol: Mg # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: Ga # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 13    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [    -0.119495947357083,     0.119495947357083,     0.119495947357083 ] # a*  - [     0.119495947357083,    -0.119495947357083,     0.119495947357083 ] # b*  - [     0.119495947357083,     0.119495947357083,    -0.119495947357083 ] # c*unit_cell:  lattice:  - [     8.368484640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.368484640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.368484640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136248710000000,  0.363751290000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.886248710000000,  0.386248710000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.113751290000000,  0.613751290000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.886248710000000,  0.613751290000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.636248710000000,  0.636248710000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.863751290000000,  0.636248710000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.613751290000000,  0.886248710000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.863751290000000,  0.863751290000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.136248710000000,  0.863751290000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.886248710000000,  0.886248710000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.113751290000000,  0.113751290000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.886248710000000,  0.113751290000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.636248710000000,  0.136248710000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.863751290000000,  0.136248710000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.613751290000000,  0.386248710000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.863751290000000,  0.363751290000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.636248710000000,  0.363751290000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.386248710000000,  0.386248710000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.613751290000000,  0.613751290000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.386248710000000,  0.613751290000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.136248710000000,  0.636248710000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.363751290000000,  0.636248710000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.113751290000000,  0.886248710000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.363751290000000,  0.863751290000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.636248710000000,  0.863751290000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.386248710000000,  0.886248710000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.613751290000000,  0.113751290000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.386248710000000,  0.113751290000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.136248710000000,  0.136248710000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.363751290000000,  0.136248710000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.113751290000000,  0.386248710000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.363751290000000,  0.363751290000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Ga # 41    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 49    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 50    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 51    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 52    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 55    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 56    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 44supercell:  lattice:  - [     8.368484640000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.368484640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.368484640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.136248710000000,  0.363751290000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.886248710000000,  0.386248710000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.113751290000000,  0.613751290000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.886248710000000,  0.613751290000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.636248710000000,  0.636248710000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.863751290000000,  0.636248710000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.613751290000000,  0.886248710000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.863751290000000,  0.863751290000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.136248710000000,  0.863751290000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.886248710000000,  0.886248710000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.113751290000000,  0.113751290000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.886248710000000,  0.113751290000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.636248710000000,  0.136248710000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.863751290000000,  0.136248710000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.613751290000000,  0.386248710000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.863751290000000,  0.363751290000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.636248710000000,  0.363751290000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.386248710000000,  0.386248710000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.613751290000000,  0.613751290000000,  0.886248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.386248710000000,  0.613751290000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.136248710000000,  0.636248710000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.363751290000000,  0.636248710000000,  0.636248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.113751290000000,  0.886248710000000,  0.113751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.363751290000000,  0.863751290000000,  0.863751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.636248710000000,  0.863751290000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.386248710000000,  0.886248710000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.613751290000000,  0.113751290000000,  0.386248710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.386248710000000,  0.113751290000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.136248710000000,  0.136248710000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.363751290000000,  0.136248710000000,  0.136248710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.113751290000000,  0.386248710000000,  0.613751290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.363751290000000,  0.363751290000000,  0.363751290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Mg # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Mg # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 34  - symbol: Ga # 41    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 43    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 49    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 50    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 51    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 52    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 54    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 42  - symbol: Ga # 55    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 56    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 69.723000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1352423900000000,  0.0266203300000000, -0.0266203300000000 ]  - [   0.0071378100000000, -0.0015085100000000, -0.0118223900000000 ]  - [  -0.0036807700000000, -0.0013819100000000, -0.0015212100000000 ]  - [  -0.0001206200000000, -0.0014315200000000, -0.0007417800000000 ]  - [   0.0029949800000000,  0.0001177900000000,  0.0000739900000000 ]  - [   0.0047980700000000, -0.0058792600000000, -0.0003761700000000 ]  - [   0.0010700200000000, -0.0000912800000000,  0.0000912800000000 ]  - [   0.0007062600000000, -0.0000923900000000, -0.0011681700000000 ]  - [  -0.0013070500000000, -0.0000362200000000,  0.0000362200000000 ]  - [  -0.0001206200000000,  0.0007417800000000,  0.0014315200000000 ]  - [  -0.0036807700000000,  0.0015212100000000,  0.0013819100000000 ]  - 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