# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f817b0b-1f12-4b6e-b1e0-b0ca3970ba38/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 TiAl2O5 / Cmcm (63) / materials id 4930](https://mdr.nims.go.jp/datasets/b86ac4d8-7e8b-473b-9983-a3141c48d017)

## 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: "Cmcm"  number: 63  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:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.803047315000000,    -4.684545495000000,     0.000000000000000 ] # a  - [     1.803047315000000,     4.684545495000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.647744310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.687648380000000,  0.312351620000000,  0.066491690000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.312351620000000,  0.687648380000000,  0.933508310000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.312351620000000,  0.687648380000000,  0.566491690000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.687648380000000,  0.312351620000000,  0.433508310000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.955344060000000,  0.044655940000000,  0.117447340000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.044655940000000,  0.955344060000000,  0.882552660000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.234898390000000,  0.765101610000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.765101610000000,  0.234898390000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.955344060000000,  0.044655940000000,  0.382552660000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.044655940000000,  0.955344060000000,  0.617447340000000 ]    mass: 15.999400  - symbol: Al # 11    coordinates: [  0.859265730000000,  0.140734270000000,  0.943707960000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.140734270000000,  0.859265730000000,  0.056292040000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.859265730000000,  0.140734270000000,  0.556292040000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.140734270000000,  0.859265730000000,  0.443707960000000 ]    mass: 26.981539  - symbol: Ti # 15    coordinates: [  0.814811530000000,  0.185188470000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.185188470000000,  0.814811530000000,  0.750000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.277308307907605,    -0.106733940471636,     0.000000000000000 ] # a*  - [     0.277308307907605,     0.106733940471636,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103651171493371 ] # c*unit_cell:  lattice:  - [     3.606094630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.369090990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.647744310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.812351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.687648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.687648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.812351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.544655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.955344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.765101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.734898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.544655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.955344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.312351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.187648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.187648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.312351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.044655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.455344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.265101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.234898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.044655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.455344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Al # 21    coordinates: [  0.500000000000000,  0.640734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.000000000000000,  0.859265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.500000000000000,  0.640734270000000,  0.556292040000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.859265730000000,  0.443707960000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.140734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 26    coordinates: [  0.500000000000000,  0.359265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.140734270000000,  0.556292040000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 28    coordinates: [  0.500000000000000,  0.359265730000000,  0.443707960000000 ]    mass: 26.981539    reduced_to: 24  - symbol: Ti # 29    coordinates: [  0.500000000000000,  0.685188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 29  - symbol: Ti # 30    coordinates: [  0.000000000000000,  0.814811530000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 30  - symbol: Ti # 31    coordinates: [  0.000000000000000,  0.185188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 29  - symbol: Ti # 32    coordinates: [  0.500000000000000,  0.314811530000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 30supercell:  lattice:  - [    10.818283890000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.369090990000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.647744310000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.166666666666667,  0.812351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.812351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.833333333333333,  0.812351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.687648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.687648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.687648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.687648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.687648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.687648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.812351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.812351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.812351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.544655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.544655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.544655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.955344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.955344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.955344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.765101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.333333333333333,  0.765101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.666666666666667,  0.765101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.734898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.734898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.734898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.544655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.544655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.544655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.955344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333333333333,  0.955344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.666666666666667,  0.955344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.312351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.333333333333333,  0.312351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.666666666666667,  0.312351620000000,  0.066491690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.187648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.187648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.187648380000000,  0.933508310000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.187648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.187648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.187648380000000,  0.566491690000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.312351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.312351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.312351620000000,  0.433508310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.044655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.044655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.044655940000000,  0.117447340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.455344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.455344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.455344060000000,  0.882552660000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.265101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.265101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.265101610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.234898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.234898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.234898390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.044655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.044655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.044655940000000,  0.382552660000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.455344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.455344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.455344060000000,  0.617447340000000 ]    mass: 15.999400    reduced_to: 28  - symbol: Al # 61    coordinates: [  0.166666666666667,  0.640734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 62    coordinates: [  0.500000000000000,  0.640734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 63    coordinates: [  0.833333333333333,  0.640734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 64    coordinates: [  0.000000000000000,  0.859265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 65    coordinates: [  0.333333333333333,  0.859265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 66    coordinates: [  0.666666666666667,  0.859265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 67    coordinates: [  0.166666666666667,  0.640734270000000,  0.556292040000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 68    coordinates: [  0.500000000000000,  0.640734270000000,  0.556292040000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 69    coordinates: [  0.833333333333333,  0.640734270000000,  0.556292040000000 ]    mass: 26.981539    reduced_to: 67  - symbol: Al # 70    coordinates: [  0.000000000000000,  0.859265730000000,  0.443707960000000 ]    mass: 26.981539    reduced_to: 70  - symbol: Al # 71    coordinates: [  0.333333333333333,  0.859265730000000,  0.443707960000000 ]    mass: 26.981539    reduced_to: 70  - symbol: Al # 72    coordinates: [  0.666666666666667,  0.859265730000000,  0.443707960000000 ]    mass: 26.981539    reduced_to: 70  - symbol: Al # 73    coordinates: [  0.000000000000000,  0.140734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 74    coordinates: [  0.333333333333333,  0.140734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 75    coordinates: [  0.666666666666667,  0.140734270000000,  0.943707960000000 ]    mass: 26.981539    reduced_to: 61  - symbol: Al # 76    coordinates: [  0.166666666666667,  0.359265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 64  - symbol: Al # 77    coordinates: [  0.500000000000000,  0.359265730000000,  0.056292040000000 ]    mass: 26.981539    reduced_to: 64  - 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symbol: Ti # 86    coordinates: [  0.500000000000000,  0.685188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 87    coordinates: [  0.833333333333333,  0.685188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 88    coordinates: [  0.000000000000000,  0.814811530000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 89    coordinates: [  0.333333333333333,  0.814811530000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 90    coordinates: [  0.666666666666667,  0.814811530000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 88  - symbol: Ti # 91    coordinates: [  0.000000000000000,  0.185188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 92    coordinates: [  0.333333333333333,  0.185188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 85  - symbol: Ti # 93    coordinates: [  0.666666666666667,  0.185188470000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 85  - 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