# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2183747a-39a2-4c21-bf47-42b09aa34ddd/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 Lu3Ga5O12 / Ia-3d (230) / materials id 14134](https://mdr.nims.go.jp/datasets/8a261715-b11b-4b99-8c8e-a2d87a05d29d)

## 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:  - [    -6.054843210000000,     6.054843210000000,     6.054843210000000 ] # a  - [     6.054843210000000,    -6.054843210000000,     6.054843210000000 ] # b  - [     6.054843210000000,     6.054843210000000,    -6.054843210000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.407555060000000,  0.823325890000000,  0.533124230000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.533124230000000,  0.407555060000000,  0.823325890000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.874430830000000,  0.966875770000000,  0.790201660000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.092444940000000,  0.625569170000000,  0.415770830000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.407555060000000,  0.084229170000000,  0.874430830000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.084229170000000,  0.709798340000000,  0.676674110000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.790201660000000,  0.415770830000000,  0.823325890000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.823325890000000,  0.533124230000000,  0.407555060000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.709798340000000,  0.533124230000000,  0.625569170000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.823325890000000,  0.790201660000000,  0.415770830000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.084229170000000,  0.874430830000000,  0.407555060000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.966875770000000,  0.676674110000000,  0.092444940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.676674110000000,  0.092444940000000,  0.966875770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.415770830000000,  0.823325890000000,  0.790201660000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.625569170000000,  0.709798340000000,  0.533124230000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.533124230000000,  0.625569170000000,  0.709798340000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.874430830000000,  0.407555060000000,  0.084229170000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.790201660000000,  0.874430830000000,  0.966875770000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.709798340000000,  0.676674110000000,  0.084229170000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.290201660000000,  0.466875770000000,  0.374430830000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.415770830000000,  0.092444940000000,  0.625569170000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.625569170000000,  0.415770830000000,  0.092444940000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.676674110000000,  0.084229170000000,  0.709798340000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.092444940000000,  0.966875770000000,  0.676674110000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.592444940000000,  0.176674110000000,  0.466875770000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.466875770000000,  0.592444940000000,  0.176674110000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.125569170000000,  0.033124230000000,  0.209798340000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.907555060000000,  0.374430830000000,  0.584229170000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.592444940000000,  0.915770830000000,  0.125569170000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.915770830000000,  0.290201660000000,  0.323325890000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.209798340000000,  0.584229170000000,  0.176674110000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.176674110000000,  0.466875770000000,  0.592444940000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.907555060000000,  0.033124230000000,  0.323325890000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.323325890000000,  0.915770830000000,  0.290201660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.374430830000000,  0.584229170000000,  0.907555060000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.033124230000000,  0.209798340000000,  0.125569170000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.584229170000000,  0.907555060000000,  0.374430830000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.290201660000000,  0.323325890000000,  0.915770830000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.209798340000000,  0.125569170000000,  0.033124230000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.125569170000000,  0.592444940000000,  0.915770830000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.466875770000000,  0.374430830000000,  0.290201660000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.374430830000000,  0.290201660000000,  0.466875770000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.584229170000000,  0.176674110000000,  0.209798340000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.323325890000000,  0.907555060000000,  0.033124230000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.033124230000000,  0.323325890000000,  0.907555060000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.915770830000000,  0.125569170000000,  0.592444940000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.176674110000000,  0.209798340000000,  0.584229170000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.966875770000000,  0.790201660000000,  0.874430830000000 ]    mass: 15.999400  - symbol: Ga # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Ga # 57    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 59    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 60    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 69.723000  - symbol: Ga # 61    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 62    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 69.723000  - symbol: Ga # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 69.723000  - symbol: Ga # 64    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 69.723000  - symbol: Ga # 65    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 69.723000  - symbol: Ga # 66    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 67    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 69.723000  - symbol: Ga # 68    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 69.723000  - 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,     0.082578521467610,     0.082578521467610 ] # a*  - [     0.082578521467610,     0.000000000000000,     0.082578521467610 ] # b*  - [     0.082578521467610,     0.082578521467610,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.109686419999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.109686419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.109686419999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.474447530000000,  0.058676700000000,  0.348878360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.348878360000000,  0.474447530000000,  0.058676700000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.441323300000000,  0.348878360000000,  0.525552470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.974447530000000,  0.441323300000000,  0.651121640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.275552470000000,  0.598878360000000,  0.808676700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.651121640000000,  0.025552470000000,  0.058676700000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.224447530000000,  0.598878360000000,  0.191323300000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.558676700000000,  0.848878360000000,  0.974447530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.224447530000000,  0.401121640000000,  0.308676700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.691323300000000,  0.724447530000000,  0.098878360000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.098878360000000,  0.308676700000000,  0.775552470000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.401121640000000,  0.691323300000000,  0.275552470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.191323300000000,  0.775552470000000,  0.901121640000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.598878360000000,  0.191323300000000,  0.224447530000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.308676700000000,  0.224447530000000,  0.401121640000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.401121640000000,  0.308676700000000,  0.224447530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.308676700000000,  0.775552470000000,  0.098878360000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.525552470000000,  0.441323300000000,  0.348878360000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.525552470000000,  0.558676700000000,  0.151121640000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.775552470000000,  0.598878360000000,  0.691323300000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.151121640000000,  0.474447530000000,  0.941323300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.441323300000000,  0.651121640000000,  0.974447530000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.058676700000000,  0.651121640000000,  0.025552470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.775552470000000,  0.901121640000000,  0.191323300000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.525552470000000,  0.941323300000000,  0.651121640000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.651121640000000,  0.525552470000000,  0.941323300000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.558676700000000,  0.651121640000000,  0.474447530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.025552470000000,  0.558676700000000,  0.348878360000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.724447530000000,  0.401121640000000,  0.191323300000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.348878360000000,  0.974447530000000,  0.941323300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.775552470000000,  0.401121640000000,  0.808676700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.441323300000000,  0.151121640000000,  0.025552470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.224447530000000,  0.098878360000000,  0.808676700000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.941323300000000,  0.348878360000000,  0.974447530000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.558676700000000,  0.348878360000000,  0.025552470000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.651121640000000,  0.474447530000000,  0.558676700000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.848878360000000,  0.525552470000000,  0.058676700000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.474447530000000,  0.441323300000000,  0.848878360000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.474447530000000,  0.558676700000000,  0.651121640000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.691323300000000,  0.224447530000000,  0.901121640000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.598878360000000,  0.691323300000000,  0.775552470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.691323300000000,  0.775552470000000,  0.598878360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.401121640000000,  0.808676700000000,  0.775552470000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.808676700000000,  0.224447530000000,  0.098878360000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.598878360000000,  0.308676700000000,  0.724447530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.901121640000000,  0.691323300000000,  0.224447530000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.308676700000000,  0.275552470000000,  0.901121640000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.348878360000000,  0.525552470000000,  0.441323300000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.974447530000000,  0.558676700000000,  0.848878360000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.848878360000000,  0.974447530000000,  0.558676700000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.941323300000000,  0.848878360000000,  0.025552470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.474447530000000,  0.941323300000000,  0.151121640000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.775552470000000,  0.098878360000000,  0.308676700000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.151121640000000,  0.525552470000000,  0.558676700000000 ]    mass: 15.999400    reduced_to: 6  - 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