# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b0733a9-4084-40d3-9cb1-723fe4000b1e/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 Y3Sc2Al3O12 / Ia-3d (230) / materials id 14678](https://mdr.nims.go.jp/datasets/f6e39e5a-42a4-4103-a70a-a2fdc2d9b0d2)

## 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:  - [    -6.148156405000000,     6.148156405000000,     6.148156405000000 ] # a  - [     6.148156405000000,    -6.148156405000000,     6.148156405000000 ] # b  - [     6.148156405000000,     6.148156405000000,    -6.148156405000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.187548230000000,  0.473184210000000,  0.598966960000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.285635980000000,  0.312451770000000,  0.911418730000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.473184210000000,  0.598966960000000,  0.187548230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.374217250000000,  0.588581270000000,  0.901033040000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.911418730000000,  0.125782750000000,  0.598966960000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.598966960000000,  0.187548230000000,  0.473184210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.588581270000000,  0.187548230000000,  0.214364020000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.026815790000000,  0.214364020000000,  0.125782750000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.473184210000000,  0.374217250000000,  0.285635980000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.598966960000000,  0.911418730000000,  0.125782750000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.374217250000000,  0.285635980000000,  0.473184210000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.187548230000000,  0.214364020000000,  0.588581270000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.285635980000000,  0.473184210000000,  0.374217250000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.312451770000000,  0.901033040000000,  0.026815790000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.901033040000000,  0.026815790000000,  0.312451770000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.125782750000000,  0.598966960000000,  0.911418730000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.214364020000000,  0.588581270000000,  0.187548230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.125782750000000,  0.026815790000000,  0.214364020000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.312451770000000,  0.911418730000000,  0.285635980000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.526815790000000,  0.625782750000000,  0.714364020000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.214364020000000,  0.125782750000000,  0.026815790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.911418730000000,  0.285635980000000,  0.312451770000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.588581270000000,  0.901033040000000,  0.374217250000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.026815790000000,  0.312451770000000,  0.901033040000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.812451770000000,  0.526815790000000,  0.401033040000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.714364020000000,  0.687548230000000,  0.088581270000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.526815790000000,  0.401033040000000,  0.812451770000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.625782750000000,  0.411418730000000,  0.098966960000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.088581270000000,  0.874217250000000,  0.401033040000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.401033040000000,  0.812451770000000,  0.526815790000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.411418730000000,  0.812451770000000,  0.785635980000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.973184210000000,  0.785635980000000,  0.874217250000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.973184210000000,  0.687548230000000,  0.098966960000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.411418730000000,  0.098966960000000,  0.625782750000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.088581270000000,  0.714364020000000,  0.687548230000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.098966960000000,  0.625782750000000,  0.411418730000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.785635980000000,  0.874217250000000,  0.973184210000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.687548230000000,  0.088581270000000,  0.714364020000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.874217250000000,  0.973184210000000,  0.785635980000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.785635980000000,  0.411418730000000,  0.812451770000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.874217250000000,  0.401033040000000,  0.088581270000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.098966960000000,  0.973184210000000,  0.687548230000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.687548230000000,  0.098966960000000,  0.973184210000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.714364020000000,  0.526815790000000,  0.625782750000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.812451770000000,  0.785635980000000,  0.411418730000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.625782750000000,  0.714364020000000,  0.526815790000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.401033040000000,  0.088581270000000,  0.874217250000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.901033040000000,  0.374217250000000,  0.588581270000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Sc # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 65    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912  - symbol: Sc # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Y  # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 70    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 71    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 72    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 88.905850  - symbol: Y  # 73    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 88.905850  - symbol: Y  # 74    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 75    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 77    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 78    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 79    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 88.905850  - symbol: Y  # 80    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.081325191986556,     0.081325191986556 ] # a*  - [     0.081325191986556,     0.000000000000000,     0.081325191986556 ] # b*  - [     0.081325191986556,     0.081325191986556,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.296312810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.296312810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.296312810000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.442301470000000,  0.156665490000000,  0.030882740000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.469117260000000,  0.442301470000000,  0.843334510000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.656665490000000,  0.530882740000000,  0.942301470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.557698530000000,  0.343334510000000,  0.030882740000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.906665490000000,  0.692301470000000,  0.219117260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.530882740000000,  0.942301470000000,  0.656665490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.406665490000000,  0.807698530000000,  0.780882740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.656665490000000,  0.469117260000000,  0.557698530000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.593334510000000,  0.692301470000000,  0.780882740000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.719117260000000,  0.406665490000000,  0.192301470000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.692301470000000,  0.780882740000000,  0.593334510000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.307698530000000,  0.280882740000000,  0.906665490000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.780882740000000,  0.593334510000000,  0.692301470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.807698530000000,  0.219117260000000,  0.093334510000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.219117260000000,  0.093334510000000,  0.807698530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.692301470000000,  0.219117260000000,  0.906665490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.780882740000000,  0.406665490000000,  0.807698530000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.557698530000000,  0.656665490000000,  0.469117260000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.942301470000000,  0.343334510000000,  0.969117260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.406665490000000,  0.307698530000000,  0.219117260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.469117260000000,  0.557698530000000,  0.656665490000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.343334510000000,  0.969117260000000,  0.942301470000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.843334510000000,  0.530882740000000,  0.057698530000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.593334510000000,  0.307698530000000,  0.719117260000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.557698530000000,  0.843334510000000,  0.969117260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.530882740000000,  0.557698530000000,  0.156665490000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.343334510000000,  0.469117260000000,  0.057698530000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.442301470000000,  0.656665490000000,  0.969117260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.093334510000000,  0.307698530000000,  0.780882740000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.469117260000000,  0.057698530000000,  0.343334510000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.593334510000000,  0.192301470000000,  0.219117260000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.343334510000000,  0.530882740000000,  0.442301470000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.406665490000000,  0.692301470000000,  0.280882740000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.156665490000000,  0.469117260000000,  0.942301470000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.656665490000000,  0.030882740000000,  0.057698530000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.969117260000000,  0.442301470000000,  0.656665490000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.530882740000000,  0.442301470000000,  0.343334510000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.057698530000000,  0.656665490000000,  0.030882740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.442301470000000,  0.343334510000000,  0.530882740000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.219117260000000,  0.593334510000000,  0.192301470000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.307698530000000,  0.780882740000000,  0.093334510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.780882740000000,  0.906665490000000,  0.192301470000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.192301470000000,  0.780882740000000,  0.906665490000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.219117260000000,  0.406665490000000,  0.307698530000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.692301470000000,  0.719117260000000,  0.093334510000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.307698530000000,  0.219117260000000,  0.406665490000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.280882740000000,  0.593334510000000,  0.807698530000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.030882740000000,  0.557698530000000,  0.343334510000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.942301470000000,  0.656665490000000,  0.530882740000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.969117260000000,  0.942301470000000,  0.343334510000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.156665490000000,  0.030882740000000,  0.442301470000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.057698530000000,  0.843334510000000,  0.530882740000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.406665490000000,  0.192301470000000,  0.719117260000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.030882740000000,  0.442301470000000,  0.156665490000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.906665490000000,  0.307698530000000,  0.280882740000000 ]    mass: 15.999400    reduced_to: 7  - 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