# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/415628dd-ebe7-4d49-862e-27404abbb669/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 Er3Al5O12 / Ia-3d (230) / materials id 3384](https://mdr.nims.go.jp/datasets/a4c4ac84-791f-4b67-ad09-a116be9957fa)

## 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: "Ia-3d"  number: 230  Hall_symbol: "-I 4bd 2c 3"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,   1 ]primitive_cell:  lattice:  - [    -5.962694675000000,     5.962694675000000,     5.962694675000000 ] # a  - [     5.962694675000000,    -5.962694675000000,     5.962694675000000 ] # b  - [     5.962694675000000,     5.962694675000000,    -5.962694675000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.821102660000000,  0.798151000000000,  0.417803480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.977048340000000,  0.678897340000000,  0.096700820000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.403299180000000,  0.082196520000000,  0.880347520000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.619652480000000,  0.701849000000000,  0.522951660000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.082196520000000,  0.701849000000000,  0.678897340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.522951660000000,  0.619652480000000,  0.701849000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.522951660000000,  0.403299180000000,  0.821102660000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.701849000000000,  0.522951660000000,  0.619652480000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.417803480000000,  0.096700820000000,  0.619652480000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.880347520000000,  0.977048340000000,  0.798151000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.798151000000000,  0.880347520000000,  0.977048340000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.701849000000000,  0.678897340000000,  0.082196520000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.821102660000000,  0.522951660000000,  0.403299180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.096700820000000,  0.619652480000000,  0.417803480000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.678897340000000,  0.082196520000000,  0.701849000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.403299180000000,  0.821102660000000,  0.522951660000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.619652480000000,  0.417803480000000,  0.096700820000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.678897340000000,  0.096700820000000,  0.977048340000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.880347520000000,  0.403299180000000,  0.082196520000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.582196520000000,  0.903299180000000,  0.380347520000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.082196520000000,  0.880347520000000,  0.403299180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.798151000000000,  0.417803480000000,  0.821102660000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.096700820000000,  0.977048340000000,  0.678897340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.977048340000000,  0.798151000000000,  0.880347520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.178897340000000,  0.201849000000000,  0.582196520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.022951660000000,  0.321102660000000,  0.903299180000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.596700820000000,  0.917803480000000,  0.119652480000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.380347520000000,  0.298151000000000,  0.477048340000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.917803480000000,  0.298151000000000,  0.321102660000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.477048340000000,  0.380347520000000,  0.298151000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.477048340000000,  0.596700820000000,  0.178897340000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.298151000000000,  0.477048340000000,  0.380347520000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.022951660000000,  0.201849000000000,  0.119652480000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.903299180000000,  0.022951660000000,  0.321102660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.201849000000000,  0.582196520000000,  0.178897340000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.582196520000000,  0.178897340000000,  0.201849000000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.917803480000000,  0.119652480000000,  0.596700820000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.119652480000000,  0.596700820000000,  0.917803480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.321102660000000,  0.903299180000000,  0.022951660000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.380347520000000,  0.582196520000000,  0.903299180000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.596700820000000,  0.178897340000000,  0.477048340000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.321102660000000,  0.917803480000000,  0.298151000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.903299180000000,  0.380347520000000,  0.582196520000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.178897340000000,  0.477048340000000,  0.596700820000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.298151000000000,  0.321102660000000,  0.917803480000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.201849000000000,  0.119652480000000,  0.022951660000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.119652480000000,  0.022951660000000,  0.201849000000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.417803480000000,  0.821102660000000,  0.798151000000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Er # 69    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 167.259000  - symbol: Er # 70    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 71    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 72    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 167.259000  - symbol: Er # 73    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 167.259000  - symbol: Er # 74    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 167.259000  - symbol: Er # 75    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 167.259000  - symbol: Er # 76    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 78    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 167.259000  - symbol: Er # 79    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 167.259000  - symbol: Er # 80    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.083854704500696,     0.083854704500696 ] # a*  - [     0.083854704500696,     0.000000000000000,     0.083854704500696 ] # b*  - [     0.083854704500696,     0.083854704500696,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.925389350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.925389350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.925389350000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.697425910000000,  0.720377570000000,  0.100725090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.399274910000000,  0.697425910000000,  0.279622430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.279622430000000,  0.600725090000000,  0.802574090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.302574090000000,  0.220377570000000,  0.399274910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.149274910000000,  0.529622430000000,  0.552574090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.399274910000000,  0.302574090000000,  0.220377570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.850725090000000,  0.970377570000000,  0.552574090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.220377570000000,  0.399274910000000,  0.302574090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.149274910000000,  0.470377570000000,  0.947425910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.447425910000000,  0.350725090000000,  0.529622430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.529622430000000,  0.447425910000000,  0.350725090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.529622430000000,  0.552574090000000,  0.149274910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.552574090000000,  0.850725090000000,  0.970377570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.470377570000000,  0.947425910000000,  0.149274910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.552574090000000,  0.149274910000000,  0.529622430000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.970377570000000,  0.552574090000000,  0.850725090000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.947425910000000,  0.149274910000000,  0.470377570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.697425910000000,  0.279622430000000,  0.399274910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.802574090000000,  0.279622430000000,  0.600725090000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.850725090000000,  0.529622430000000,  0.052574090000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.600725090000000,  0.802574090000000,  0.279622430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.720377570000000,  0.100725090000000,  0.697425910000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.279622430000000,  0.399274910000000,  0.697425910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.350725090000000,  0.529622430000000,  0.447425910000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.302574090000000,  0.279622430000000,  0.899274910000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.600725090000000,  0.302574090000000,  0.720377570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.720377570000000,  0.399274910000000,  0.197425910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.697425910000000,  0.779622430000000,  0.600725090000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.850725090000000,  0.470377570000000,  0.447425910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.600725090000000,  0.697425910000000,  0.779622430000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.149274910000000,  0.029622430000000,  0.447425910000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.779622430000000,  0.600725090000000,  0.697425910000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.649274910000000,  0.470377570000000,  0.552574090000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.720377570000000,  0.600725090000000,  0.302574090000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.279622430000000,  0.899274910000000,  0.302574090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.899274910000000,  0.302574090000000,  0.279622430000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.399274910000000,  0.197425910000000,  0.720377570000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.197425910000000,  0.720377570000000,  0.399274910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.302574090000000,  0.720377570000000,  0.600725090000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.052574090000000,  0.850725090000000,  0.529622430000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.029622430000000,  0.447425910000000,  0.149274910000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.447425910000000,  0.850725090000000,  0.470377570000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.529622430000000,  0.052574090000000,  0.850725090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.447425910000000,  0.149274910000000,  0.029622430000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.470377570000000,  0.447425910000000,  0.850725090000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.470377570000000,  0.552574090000000,  0.649274910000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.552574090000000,  0.649274910000000,  0.470377570000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.100725090000000,  0.697425910000000,  0.720377570000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.197425910000000,  0.220377570000000,  0.600725090000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.899274910000000,  0.197425910000000,  0.779622430000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.779622430000000,  0.100725090000000,  0.302574090000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.802574090000000,  0.720377570000000,  0.899274910000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.649274910000000,  0.029622430000000,  0.052574090000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.899274910000000,  0.802574090000000,  0.720377570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.350725090000000,  0.470377570000000,  0.052574090000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.720377570000000,  0.899274910000000,  0.802574090000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.649274910000000,  0.970377570000000,  0.447425910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.947425910000000,  0.850725090000000,  0.029622430000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.029622430000000,  0.947425910000000,  0.850725090000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.029622430000000,  0.052574090000000,  0.649274910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.052574090000000,  0.350725090000000,  0.470377570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.970377570000000,  0.447425910000000,  0.649274910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.052574090000000,  0.649274910000000,  0.029622430000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 64    coordinates: [  0.470377570000000,  0.052574090000000,  0.350725090000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 65    coordinates: [  0.447425910000000,  0.649274910000000,  0.970377570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 66    coordinates: [  0.197425910000000,  0.779622430000000,  0.899274910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 67    coordinates: [  0.302574090000000,  0.779622430000000,  0.100725090000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 68    coordinates: [  0.350725090000000,  0.029622430000000,  0.552574090000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 69    coordinates: [  0.100725090000000,  0.302574090000000,  0.779622430000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 70    coordinates: [  0.220377570000000,  0.600725090000000,  0.197425910000000 ]    mass: 15.999400    reduced_to: 22  - 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