# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5da2359b-f197-41c7-8bcd-727e85233940/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 LaGaO3 / Imma (74) / materials id 556983](https://mdr.nims.go.jp/datasets/f35e5b19-4273-464e-b4b2-b5c03a044412)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.733858105000000,     3.868940390000000,     2.766897885000000 ] # a  - [     2.733858105000000,    -3.868940390000000,     2.766897885000000 ] # b  - [     2.733858105000000,     3.868940390000000,    -2.766897885000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.742749040000000,  0.992749040000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.257250960000000,  0.007250960000000,  0.250000000000000 ]    mass: 138.905470  - symbol: Ga # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: O  # 5    coordinates: [  0.706674960000000,  0.500000000000000,  0.706674960000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.293325040000000,  0.500000000000000,  0.293325040000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.706674960000000,  0.000000000000000,  0.206674960000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.293325040000000,  0.000000000000000,  0.793325040000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.828521000000000,  0.578521000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.171479000000000,  0.421479000000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.129234350907123,     0.180707789293785 ] # a*  - [     0.182891715954658,     0.000000000000000,     0.180707789293785 ] # b*  - [     0.182891715954658,     0.129234350907123,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.467716210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.737880780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.533795770000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.492749040000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.507250960000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.992749040000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.000000000000000,  0.250000000000000,  0.007250960000000 ]    mass: 138.905470    reduced_to: 2  - symbol: Ga # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 5  - symbol: Ga # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 6  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.956674960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.250000000000000,  0.043325040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.956674960000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.043325040000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.578521000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.750000000000000,  0.421479000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.456674960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.543325040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.750000000000000,  0.456674960000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.250000000000000,  0.543325040000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.750000000000000,  0.078521000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.921479000000000 ]    mass: 15.999400    reduced_to: 14supercell:  lattice:  - [     5.467716210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.475761560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.067591540000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.500000000000000,  0.125000000000000,  0.246374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.500000000000000,  0.625000000000000,  0.246374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.500000000000000,  0.125000000000000,  0.746374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 4    coordinates: [  0.500000000000000,  0.625000000000000,  0.746374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 5    coordinates: [  0.500000000000000,  0.375000000000000,  0.253625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.500000000000000,  0.875000000000000,  0.253625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.500000000000000,  0.375000000000000,  0.753625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 8    coordinates: [  0.500000000000000,  0.875000000000000,  0.753625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 9    coordinates: [  0.000000000000000,  0.375000000000000,  0.496374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 10    coordinates: [  0.000000000000000,  0.875000000000000,  0.496374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 11    coordinates: [  0.000000000000000,  0.375000000000000,  0.996374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 12    coordinates: [  0.000000000000000,  0.875000000000000,  0.996374520000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 13    coordinates: [  0.000000000000000,  0.125000000000000,  0.003625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 14    coordinates: [  0.000000000000000,  0.625000000000000,  0.003625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 15    coordinates: [  0.000000000000000,  0.125000000000000,  0.503625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 16    coordinates: [  0.000000000000000,  0.625000000000000,  0.503625480000000 ]    mass: 138.905470    reduced_to: 5  - symbol: Ga # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 69.723000    reduced_to: 17  - symbol: Ga # 29    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 30    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 31    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: Ga # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 21  - symbol: O  # 33    coordinates: [  0.750000000000000,  0.478337480000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.978337480000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.750000000000000,  0.478337480000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.978337480000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.021662520000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.250000000000000,  0.521662520000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.021662520000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.521662520000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.478337480000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.250000000000000,  0.978337480000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.478337480000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.978337480000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.021662520000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.521662520000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.750000000000000,  0.021662520000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.750000000000000,  0.521662520000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.125000000000000,  0.289260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.000000000000000,  0.625000000000000,  0.289260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.125000000000000,  0.789260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.625000000000000,  0.789260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.375000000000000,  0.210739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.875000000000000,  0.210739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.375000000000000,  0.710739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.875000000000000,  0.710739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.228337480000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.250000000000000,  0.728337480000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.250000000000000,  0.228337480000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.250000000000000,  0.728337480000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.750000000000000,  0.271662520000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.750000000000000,  0.771662520000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.750000000000000,  0.271662520000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.771662520000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.750000000000000,  0.228337480000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.728337480000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.750000000000000,  0.228337480000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.750000000000000,  0.728337480000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.250000000000000,  0.271662520000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.250000000000000,  0.771662520000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.250000000000000,  0.271662520000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.250000000000000,  0.771662520000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.500000000000000,  0.375000000000000,  0.039260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.875000000000000,  0.039260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.500000000000000,  0.375000000000000,  0.539260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.875000000000000,  0.539260500000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 77    coordinates: [  0.500000000000000,  0.125000000000000,  0.460739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.625000000000000,  0.460739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.500000000000000,  0.125000000000000,  0.960739500000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.625000000000000,  0.960739500000000 ]    mass: 15.999400    reduced_to: 53born_effective_charge:- # 1 (La)  - [  4.228225860000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.950368340000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.619724610000000 ]- # 2 (La)  - [  4.228225860000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.950368340000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.619724610000000 ]- # 3 (Ga)  - [  3.243529760000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.333302460000000,  0.163290070000000 ]  - [ -0.000000000000000, -0.031619070000000,  3.306354330000000 ]- # 4 (Ga)  - [  3.243529760000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.333302460000000, -0.163290070000000 ]  - [  0.000000000000000,  0.031619070000000,  3.306354330000000 ]- # 5 (O)  - [ -2.627666960000000,  0.000000000000000,  0.096618550000000 ]  - [  0.000000000000000, -2.303721720000000, -0.000000000000000 ]  - [  0.100258820000000, -0.000000000000000, -2.605706030000000 ]- # 6 (O)  - [ -2.627666960000000,  0.000000000000000,  0.096618550000000 ]  - [  0.000000000000000, -2.303721720000000, -0.000000000000000 ]  - [  0.100258820000000, -0.000000000000000, -2.605706030000000 ]- # 7 (O)  - [ -2.627666960000000,  0.000000000000000, -0.096618550000000 ]  - [  0.000000000000000, -2.303721720000000,  0.000000000000000 ]  - [ -0.100258820000000, -0.000000000000000, -2.605706030000000 ]- # 8 (O)  - [ -2.627666960000000,  0.000000000000000, -0.096618550000000 ]  - [  0.000000000000000, -2.303721720000000,  0.000000000000000 ]  - [ -0.100258820000000, -0.000000000000000, -2.605706030000000 ]- # 9 (O)  - [ -2.216421710000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.676227360000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.714666870000000 ]- # 10 (O)  - [ -2.216421710000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.676227360000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.714666870000000 ]dielectric_constant:  - [  4.999730910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.907427880000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.152283910000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0814808800000000,  0.0000000000000000,  0.0003347300000000 ]  - [   0.0000709800000000,  0.0000000000000000, -0.0001793200000000 ]  - [  -0.0004637400000000,  0.0000000000000000, -0.0002098500000000 ]  - [   0.0000788600000000,  0.0000000000000000, -0.0001710200000000 ]  - [  -0.0054915500000000, -0.0000113100000000,  0.0001902200000000 ]  - [  -0.0054915500000000,  0.0000113100000000,  0.0001902200000000 ]  - 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