# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/409639ce-ccf1-420a-988b-62da6c0660e3/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 Y3Al5O12 / Ia-3d (230) / materials id 3050](https://mdr.nims.go.jp/datasets/f100a92e-74a1-4050-95b9-974bef0ac861)

## 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:  - [    -5.996090460000000,     5.996090460000000,     5.996090460000000 ] # a  - [     5.996090460000000,    -5.996090460000000,     5.996090460000000 ] # b  - [     5.996090460000000,     5.996090460000000,    -5.996090460000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.978780340000000,  0.799682510000000,  0.881175090000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.700317490000000,  0.679097830000000,  0.081492580000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.679097830000000,  0.081492580000000,  0.700317490000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.081492580000000,  0.700317490000000,  0.679097830000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.618824910000000,  0.700317490000000,  0.521219660000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.097605250000000,  0.618824910000000,  0.418507420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.881175090000000,  0.402394750000000,  0.081492580000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.820902170000000,  0.521219660000000,  0.402394750000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.679097830000000,  0.097605250000000,  0.978780340000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.097605250000000,  0.978780340000000,  0.679097830000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.081492580000000,  0.881175090000000,  0.402394750000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.978780340000000,  0.679097830000000,  0.097605250000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.700317490000000,  0.521219660000000,  0.618824910000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.521219660000000,  0.618824910000000,  0.700317490000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.402394750000000,  0.081492580000000,  0.881175090000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.418507420000000,  0.820902170000000,  0.799682510000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.799682510000000,  0.418507420000000,  0.820902170000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.418507420000000,  0.097605250000000,  0.618824910000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.521219660000000,  0.402394750000000,  0.820902170000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.320902170000000,  0.902394750000000,  0.021219660000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.799682510000000,  0.881175090000000,  0.978780340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.618824910000000,  0.418507420000000,  0.097605250000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.881175090000000,  0.978780340000000,  0.799682510000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.820902170000000,  0.799682510000000,  0.418507420000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.021219660000000,  0.200317490000000,  0.118824910000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.299682510000000,  0.320902170000000,  0.918507420000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.320902170000000,  0.918507420000000,  0.299682510000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.918507420000000,  0.299682510000000,  0.320902170000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.381175090000000,  0.299682510000000,  0.478780340000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.902394750000000,  0.381175090000000,  0.581492580000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.118824910000000,  0.597605250000000,  0.918507420000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.179097830000000,  0.478780340000000,  0.597605250000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.179097830000000,  0.200317490000000,  0.581492580000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.118824910000000,  0.021219660000000,  0.200317490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.381175090000000,  0.581492580000000,  0.902394750000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.597605250000000,  0.179097830000000,  0.478780340000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.200317490000000,  0.118824910000000,  0.021219660000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.478780340000000,  0.597605250000000,  0.179097830000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.581492580000000,  0.902394750000000,  0.381175090000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.200317490000000,  0.581492580000000,  0.179097830000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.581492580000000,  0.179097830000000,  0.200317490000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.597605250000000,  0.918507420000000,  0.118824910000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.478780340000000,  0.381175090000000,  0.299682510000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.299682510000000,  0.478780340000000,  0.381175090000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.021219660000000,  0.320902170000000,  0.902394750000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.918507420000000,  0.118824910000000,  0.597605250000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.902394750000000,  0.021219660000000,  0.320902170000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.402394750000000,  0.820902170000000,  0.521219660000000 ]    mass: 15.999400  - symbol: Al # 49    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 50    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 51    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 52    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 53    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 54    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 55    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 56    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 57    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 58    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 60    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 67    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 68    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Y  # 69    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 88.905850  - symbol: Y  # 70    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 88.905850  - symbol: Y  # 71    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 72    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 73    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 74    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 88.905850  - symbol: Y  # 75    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 76    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 88.905850  - symbol: Y  # 77    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 88.905850  - symbol: Y  # 78    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 79    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 80    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.083387667903863,     0.083387667903863 ] # a*  - [     0.083387667903863,     0.000000000000000,     0.083387667903863 ] # b*  - [     0.083387667903863,     0.083387667903863,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    11.992180919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.992180919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.992180919999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.351038630000000,  0.530136460000000,  0.448643880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.530136460000000,  0.551356120000000,  0.148961370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.551356120000000,  0.148961370000000,  0.530136460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.648961370000000,  0.030136460000000,  0.051356120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.301356120000000,  0.219863540000000,  0.398961370000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.969863540000000,  0.448643880000000,  0.648961370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.801356120000000,  0.280136460000000,  0.601038630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.551356120000000,  0.851038630000000,  0.969863540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.698643880000000,  0.280136460000000,  0.398961370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.780136460000000,  0.898961370000000,  0.198643880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.101038630000000,  0.301356120000000,  0.780136460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.398961370000000,  0.698643880000000,  0.280136460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.219863540000000,  0.398961370000000,  0.301356120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.398961370000000,  0.301356120000000,  0.219863540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.780136460000000,  0.101038630000000,  0.301356120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.601038630000000,  0.198643880000000,  0.219863540000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.719863540000000,  0.101038630000000,  0.698643880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.648961370000000,  0.969863540000000,  0.448643880000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.851038630000000,  0.969863540000000,  0.551356120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.801356120000000,  0.219863540000000,  0.101038630000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.530136460000000,  0.448643880000000,  0.351038630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.948643880000000,  0.148961370000000,  0.469863540000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.448643880000000,  0.351038630000000,  0.530136460000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.698643880000000,  0.719863540000000,  0.101038630000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.148961370000000,  0.969863540000000,  0.051356120000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.969863540000000,  0.948643880000000,  0.351038630000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.948643880000000,  0.351038630000000,  0.969863540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.851038630000000,  0.469863540000000,  0.448643880000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.198643880000000,  0.280136460000000,  0.101038630000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.530136460000000,  0.051356120000000,  0.851038630000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.698643880000000,  0.219863540000000,  0.898961370000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.948643880000000,  0.648961370000000,  0.530136460000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.801356120000000,  0.780136460000000,  0.398961370000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.051356120000000,  0.148961370000000,  0.969863540000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.551356120000000,  0.351038630000000,  0.030136460000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.030136460000000,  0.448643880000000,  0.148961370000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.969863540000000,  0.051356120000000,  0.148961370000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.648961370000000,  0.530136460000000,  0.948643880000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.851038630000000,  0.530136460000000,  0.051356120000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.780136460000000,  0.398961370000000,  0.801356120000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.898961370000000,  0.301356120000000,  0.280136460000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.719863540000000,  0.398961370000000,  0.198643880000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.101038630000000,  0.198643880000000,  0.280136460000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.280136460000000,  0.101038630000000,  0.198643880000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.101038630000000,  0.801356120000000,  0.219863540000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.398961370000000,  0.198643880000000,  0.719863540000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.719863540000000,  0.601038630000000,  0.301356120000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.469863540000000,  0.051356120000000,  0.351038630000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.851038630000000,  0.030136460000000,  0.948643880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.030136460000000,  0.051356120000000,  0.648961370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 51    coordinates: [  0.051356120000000,  0.648961370000000,  0.030136460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.148961370000000,  0.530136460000000,  0.551356120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 53    coordinates: [  0.801356120000000,  0.719863540000000,  0.898961370000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.469863540000000,  0.948643880000000,  0.148961370000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 55    coordinates: [  0.301356120000000,  0.780136460000000,  0.101038630000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 56    coordinates: [  0.051356120000000,  0.351038630000000,  0.469863540000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 57    coordinates: [  0.198643880000000,  0.780136460000000,  0.898961370000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.280136460000000,  0.398961370000000,  0.698643880000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 59    coordinates: [  0.601038630000000,  0.801356120000000,  0.280136460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 60    coordinates: [  0.898961370000000,  0.198643880000000,  0.780136460000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 61    coordinates: [  0.719863540000000,  0.898961370000000,  0.801356120000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 62    coordinates: [  0.898961370000000,  0.801356120000000,  0.719863540000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 63    coordinates: [  0.280136460000000,  0.601038630000000,  0.801356120000000 ]    mass: 15.999400    reduced_to: 15  - 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symbol: Y  # 160    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 148supercell:  lattice:  - [    11.992180919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.992180919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.992180919999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.351038630000000,  0.530136460000000,  0.448643880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.530136460000000,  0.551356120000000,  0.148961370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.551356120000000,  0.148961370000000,  0.530136460000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.648961370000000,  0.030136460000000,  0.051356120000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.301356120000000,  0.219863540000000,  0.398961370000000 ]    mass: 15.999400    reduced_to: 5  - 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