# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e1d8a254-6ce0-4499-abf0-a06ef004018f/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 Lu3Al5O12 / Ia-3d (230) / materials id 14132](https://mdr.nims.go.jp/datasets/86203988-485f-4589-8b82-5b9bd399ee25)

## 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:  - [    -5.919698825000000,     5.919698825000000,     5.919698825000000 ] # a  - [     5.919698825000000,    -5.919698825000000,     5.919698825000000 ] # b  - [     5.919698825000000,     5.919698825000000,    -5.919698825000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.404031510000000,  0.821454120000000,  0.525114270000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.525114270000000,  0.404031510000000,  0.821454120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.878917240000000,  0.974885730000000,  0.796339850000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.095968490000000,  0.621082760000000,  0.417422610000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.404031510000000,  0.082577390000000,  0.878917240000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.082577390000000,  0.703660150000000,  0.678545880000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.796339850000000,  0.417422610000000,  0.821454120000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.821454120000000,  0.525114270000000,  0.404031510000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.703660150000000,  0.525114270000000,  0.621082760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.821454120000000,  0.796339850000000,  0.417422610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.082577390000000,  0.878917240000000,  0.404031510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.974885730000000,  0.678545880000000,  0.095968490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.678545880000000,  0.095968490000000,  0.974885730000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.417422610000000,  0.821454120000000,  0.796339850000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.621082760000000,  0.703660150000000,  0.525114270000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.525114270000000,  0.621082760000000,  0.703660150000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.878917240000000,  0.404031510000000,  0.082577390000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.796339850000000,  0.878917240000000,  0.974885730000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.703660150000000,  0.678545880000000,  0.082577390000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.296339850000000,  0.474885730000000,  0.378917240000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.417422610000000,  0.095968490000000,  0.621082760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.621082760000000,  0.417422610000000,  0.095968490000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.678545880000000,  0.082577390000000,  0.703660150000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.095968490000000,  0.974885730000000,  0.678545880000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.595968490000000,  0.178545880000000,  0.474885730000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.474885730000000,  0.595968490000000,  0.178545880000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.121082760000000,  0.025114270000000,  0.203660150000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.904031510000000,  0.378917240000000,  0.582577390000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.595968490000000,  0.917422610000000,  0.121082760000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.917422610000000,  0.296339850000000,  0.321454120000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.203660150000000,  0.582577390000000,  0.178545880000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.178545880000000,  0.474885730000000,  0.595968490000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.904031510000000,  0.025114270000000,  0.321454120000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.321454120000000,  0.917422610000000,  0.296339850000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.378917240000000,  0.582577390000000,  0.904031510000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.025114270000000,  0.203660150000000,  0.121082760000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.582577390000000,  0.904031510000000,  0.378917240000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.296339850000000,  0.321454120000000,  0.917422610000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.203660150000000,  0.121082760000000,  0.025114270000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.121082760000000,  0.595968490000000,  0.917422610000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.474885730000000,  0.378917240000000,  0.296339850000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.378917240000000,  0.296339850000000,  0.474885730000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.582577390000000,  0.178545880000000,  0.203660150000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.321454120000000,  0.904031510000000,  0.025114270000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.025114270000000,  0.321454120000000,  0.904031510000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.917422610000000,  0.121082760000000,  0.595968490000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.178545880000000,  0.203660150000000,  0.582577390000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.974885730000000,  0.796339850000000,  0.878917240000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 61    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Lu # 69    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 174.966800  - symbol: Lu # 70    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 71    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Lu # 72    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 174.966800  - symbol: Lu # 73    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 74    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 174.966800  - symbol: Lu # 75    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 174.966800  - symbol: Lu # 77    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 174.966800  - symbol: Lu # 78    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 174.966800  - symbol: Lu # 79    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 174.966800  - symbol: Lu # 80    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 174.966800  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.084463756481733,     0.084463756481733 ] # a*  - [     0.084463756481733,     0.000000000000000,     0.084463756481733 ] # b*  - [     0.084463756481733,     0.084463756481733,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.839397650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.839397650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.839397650000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.471268440000000,  0.053845830000000,  0.350185680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.350185680000000,  0.471268440000000,  0.053845830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.446154170000000,  0.350185680000000,  0.528731560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.971268440000000,  0.446154170000000,  0.649814320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.278731560000000,  0.600185680000000,  0.803845830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.649814320000000,  0.028731560000000,  0.053845830000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.221268440000000,  0.600185680000000,  0.196154170000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.553845830000000,  0.850185680000000,  0.971268440000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.221268440000000,  0.399814320000000,  0.303845830000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.696154170000000,  0.721268440000000,  0.100185680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.100185680000000,  0.303845830000000,  0.778731560000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.399814320000000,  0.696154170000000,  0.278731560000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.196154170000000,  0.778731560000000,  0.899814320000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.600185680000000,  0.196154170000000,  0.221268440000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.303845830000000,  0.221268440000000,  0.399814320000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.399814320000000,  0.303845830000000,  0.221268440000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.303845830000000,  0.778731560000000,  0.100185680000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.528731560000000,  0.446154170000000,  0.350185680000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.528731560000000,  0.553845830000000,  0.149814320000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.778731560000000,  0.600185680000000,  0.696154170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.149814320000000,  0.471268440000000,  0.946154170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.446154170000000,  0.649814320000000,  0.971268440000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.053845830000000,  0.649814320000000,  0.028731560000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.778731560000000,  0.899814320000000,  0.196154170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.528731560000000,  0.946154170000000,  0.649814320000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.649814320000000,  0.528731560000000,  0.946154170000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.553845830000000,  0.649814320000000,  0.471268440000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.028731560000000,  0.553845830000000,  0.350185680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.721268440000000,  0.399814320000000,  0.196154170000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.350185680000000,  0.971268440000000,  0.946154170000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.778731560000000,  0.399814320000000,  0.803845830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.446154170000000,  0.149814320000000,  0.028731560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.221268440000000,  0.100185680000000,  0.803845830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.946154170000000,  0.350185680000000,  0.971268440000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.553845830000000,  0.350185680000000,  0.028731560000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.649814320000000,  0.471268440000000,  0.553845830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.850185680000000,  0.528731560000000,  0.053845830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.471268440000000,  0.446154170000000,  0.850185680000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.471268440000000,  0.553845830000000,  0.649814320000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.696154170000000,  0.221268440000000,  0.899814320000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.600185680000000,  0.696154170000000,  0.778731560000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.696154170000000,  0.778731560000000,  0.600185680000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.399814320000000,  0.803845830000000,  0.778731560000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.803845830000000,  0.221268440000000,  0.100185680000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.600185680000000,  0.303845830000000,  0.721268440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.899814320000000,  0.696154170000000,  0.221268440000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.303845830000000,  0.278731560000000,  0.899814320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.350185680000000,  0.528731560000000,  0.446154170000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.971268440000000,  0.553845830000000,  0.850185680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.850185680000000,  0.971268440000000,  0.553845830000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.946154170000000,  0.850185680000000,  0.028731560000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.471268440000000,  0.946154170000000,  0.149814320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.778731560000000,  0.100185680000000,  0.303845830000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.149814320000000,  0.528731560000000,  0.553845830000000 ]    mass: 15.999400    reduced_to: 6  - 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