# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11ca8fc5-0b04-4762-91c9-d22fa8b682e0/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 La3GaO6 / Cmc2_1 (36) / materials id 754150](https://mdr.nims.go.jp/datasets/5de5c737-f2af-482c-b917-9ff892705824)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.663102910000000,    -5.866787710000000,     0.000000000000000 ] # a  - [     4.663102910000000,     5.866787710000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.642960340000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.086671020000000,  0.300415440000000,  0.466629950000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.300415440000000,  0.086671020000000,  0.966629950000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.605313830000000,  0.394686170000000,  0.428454550000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.394686170000000,  0.605313830000000,  0.928454550000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.699584560000000,  0.913328980000000,  0.466629950000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.913328980000000,  0.699584560000000,  0.966629950000000 ]    mass: 138.905470  - symbol: Ga # 7    coordinates: [  0.808876570000000,  0.191123430000000,  0.004155670000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.191123430000000,  0.808876570000000,  0.504155670000000 ]    mass: 69.723000  - symbol: O  # 9    coordinates: [  0.330018720000000,  0.352445720000000,  0.200368440000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.352445720000000,  0.330018720000000,  0.700368440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.107394520000000,  0.586951380000000,  0.668120620000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.586951380000000,  0.107394520000000,  0.168120620000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.956577880000000,  0.043422120000000,  0.131143750000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.785722300000000,  0.214277700000000,  0.679954990000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.214277700000000,  0.785722300000000,  0.179954990000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.043422120000000,  0.956577880000000,  0.631143750000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.413048620000000,  0.892605480000000,  0.668120620000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.892605480000000,  0.413048620000000,  0.168120620000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.647554280000000,  0.669981280000000,  0.200368440000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.669981280000000,  0.647554280000000,  0.700368440000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.107224740618045,    -0.085225514321533,     0.000000000000000 ] # a*  - [     0.107224740618045,     0.085225514321533,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.177211949003349 ] # c*unit_cell:  lattice:  - [     9.326205820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.733575419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.642960340000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.693543230000000,  0.606872210000000,  0.466629950000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.693543230000000,  0.393127790000000,  0.966629950000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.000000000000000,  0.394686170000000,  0.428454550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.605313830000000,  0.928454550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.306456770000000,  0.606872210000000,  0.466629950000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.306456770000000,  0.393127790000000,  0.966629950000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.193543230000000,  0.106872210000000,  0.466629950000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.193543230000000,  0.893127790000000,  0.966629950000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 9    coordinates: [  0.500000000000000,  0.894686170000000,  0.428454550000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 10    coordinates: [  0.500000000000000,  0.105313830000000,  0.928454550000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 11    coordinates: [  0.806456770000000,  0.106872210000000,  0.466629950000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 12    coordinates: [  0.806456770000000,  0.893127790000000,  0.966629950000000 ]    mass: 138.905470    reduced_to: 6  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.191123430000000,  0.004155670000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.808876570000000,  0.504155670000000 ]    mass: 69.723000    reduced_to: 14  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.691123430000000,  0.004155670000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.308876570000000,  0.504155670000000 ]    mass: 69.723000    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.841232220000000,  0.511213500000000,  0.200368440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.841232220000000,  0.488786500000000,  0.700368440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.847172950000000,  0.739778430000000,  0.668120620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.847172950000000,  0.260221570000000,  0.168120620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.043422120000000,  0.131143750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.214277700000000,  0.679954990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.785722300000000,  0.179954990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.956577880000000,  0.631143750000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.152827050000000,  0.739778430000000,  0.668120620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.152827050000000,  0.260221570000000,  0.168120620000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.158767780000000,  0.511213500000000,  0.200368440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.158767780000000,  0.488786500000000,  0.700368440000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.341232220000000,  0.011213500000000,  0.200368440000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.341232220000000,  0.988786500000000,  0.700368440000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.347172950000000,  0.239778430000000,  0.668120620000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.347172950000000,  0.760221570000000,  0.168120620000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.543422120000000,  0.131143750000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.714277700000000,  0.679954990000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.285722300000000,  0.179954990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.456577880000000,  0.631143750000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.652827050000000,  0.239778430000000,  0.668120620000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.652827050000000,  0.760221570000000,  0.168120620000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.658767780000000,  0.011213500000000,  0.200368440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.658767780000000,  0.988786500000000,  0.700368440000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     9.326205820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.733575419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.285920680000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.693543230000000,  0.606872210000000,  0.233314975000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.693543230000000,  0.606872210000000,  0.733314975000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.693543230000000,  0.393127790000000,  0.483314975000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.693543230000000,  0.393127790000000,  0.983314975000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.000000000000000,  0.394686170000000,  0.214227275000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.000000000000000,  0.394686170000000,  0.714227275000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.000000000000000,  0.605313830000000,  0.464227275000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.000000000000000,  0.605313830000000,  0.964227275000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.306456770000000,  0.606872210000000,  0.233314975000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.306456770000000,  0.606872210000000,  0.733314975000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.306456770000000,  0.393127790000000,  0.483314975000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.306456770000000,  0.393127790000000,  0.983314975000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 13    coordinates: [  0.193543230000000,  0.106872210000000,  0.233314975000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.193543230000000,  0.106872210000000,  0.733314975000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 15    coordinates: [  0.193543230000000,  0.893127790000000,  0.483314975000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 16    coordinates: [  0.193543230000000,  0.893127790000000,  0.983314975000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 17    coordinates: [  0.500000000000000,  0.894686170000000,  0.214227275000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 18    coordinates: [  0.500000000000000,  0.894686170000000,  0.714227275000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 19    coordinates: [  0.500000000000000,  0.105313830000000,  0.464227275000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 20    coordinates: [  0.500000000000000,  0.105313830000000,  0.964227275000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 21    coordinates: [  0.806456770000000,  0.106872210000000,  0.233314975000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 22    coordinates: [  0.806456770000000,  0.106872210000000,  0.733314975000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 23    coordinates: [  0.806456770000000,  0.893127790000000,  0.483314975000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 24    coordinates: [  0.806456770000000,  0.893127790000000,  0.983314975000000 ]    mass: 138.905470    reduced_to: 11  - symbol: Ga # 25    coordinates: [  0.000000000000000,  0.191123430000000,  0.002077835000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 26    coordinates: [  0.000000000000000,  0.191123430000000,  0.502077835000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 27    coordinates: [  0.000000000000000,  0.808876570000000,  0.252077835000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 28    coordinates: [  0.000000000000000,  0.808876570000000,  0.752077835000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 29    coordinates: [  0.500000000000000,  0.691123430000000,  0.002077835000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 30    coordinates: [  0.500000000000000,  0.691123430000000,  0.502077835000000 ]    mass: 69.723000    reduced_to: 25  - symbol: Ga # 31    coordinates: [  0.500000000000000,  0.308876570000000,  0.252077835000000 ]    mass: 69.723000    reduced_to: 27  - symbol: Ga # 32    coordinates: [  0.500000000000000,  0.308876570000000,  0.752077835000000 ]    mass: 69.723000    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.841232220000000,  0.511213500000000,  0.100184220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.841232220000000,  0.511213500000000,  0.600184220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.841232220000000,  0.488786500000000,  0.350184220000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.841232220000000,  0.488786500000000,  0.850184220000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.847172950000000,  0.739778430000000,  0.334060310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.847172950000000,  0.739778430000000,  0.834060310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.847172950000000,  0.260221570000000,  0.084060310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.847172950000000,  0.260221570000000,  0.584060310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.043422120000000,  0.065571875000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.043422120000000,  0.565571875000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.214277700000000,  0.339977495000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.214277700000000,  0.839977495000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.785722300000000,  0.089977495000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.785722300000000,  0.589977495000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.956577880000000,  0.315571875000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.956577880000000,  0.815571875000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.152827050000000,  0.739778430000000,  0.334060310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.152827050000000,  0.739778430000000,  0.834060310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.152827050000000,  0.260221570000000,  0.084060310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.152827050000000,  0.260221570000000,  0.584060310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.158767780000000,  0.511213500000000,  0.100184220000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.158767780000000,  0.511213500000000,  0.600184220000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.158767780000000,  0.488786500000000,  0.350184220000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.158767780000000,  0.488786500000000,  0.850184220000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.341232220000000,  0.011213500000000,  0.100184220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.341232220000000,  0.011213500000000,  0.600184220000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.341232220000000,  0.988786500000000,  0.350184220000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.341232220000000,  0.988786500000000,  0.850184220000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.347172950000000,  0.239778430000000,  0.334060310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.347172950000000,  0.239778430000000,  0.834060310000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.347172950000000,  0.760221570000000,  0.084060310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.347172950000000,  0.760221570000000,  0.584060310000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.543422120000000,  0.065571875000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.500000000000000,  0.543422120000000,  0.565571875000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.500000000000000,  0.714277700000000,  0.339977495000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.714277700000000,  0.839977495000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.500000000000000,  0.285722300000000,  0.089977495000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.285722300000000,  0.589977495000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.456577880000000,  0.315571875000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.456577880000000,  0.815571875000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.652827050000000,  0.239778430000000,  0.334060310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.652827050000000,  0.239778430000000,  0.834060310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 75    coordinates: [  0.652827050000000,  0.760221570000000,  0.084060310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 76    coordinates: [  0.652827050000000,  0.760221570000000,  0.584060310000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 77    coordinates: [  0.658767780000000,  0.011213500000000,  0.100184220000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 78    coordinates: [  0.658767780000000,  0.011213500000000,  0.600184220000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 79    coordinates: [  0.658767780000000,  0.988786500000000,  0.350184220000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.658767780000000,  0.988786500000000,  0.850184220000000 ]    mass: 15.999400    reduced_to: 55displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1284199400000000,  0.0367678600000000, -0.0066097400000000 ]  - 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