# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5503eb5d-f2fd-455e-a714-912e1c6842fe/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 Sm3Al5O12 / Ia-3d (230) / materials id 780370](https://mdr.nims.go.jp/datasets/7b1f5ae5-c1dc-47aa-bc45-fcf96568f6e5)

## 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:  - [    -6.071544465000000,     6.071544465000000,     6.071544465000000 ] # a  - [     6.071544465000000,    -6.071544465000000,     6.071544465000000 ] # b  - [     6.071544465000000,     6.071544465000000,    -6.071544465000000 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.750000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 150.360000  - symbol: Sm # 2    coordinates: [  0.375000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 3    coordinates: [  0.875000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 150.360000  - symbol: Sm # 4    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 150.360000  - symbol: Sm # 5    coordinates: [  0.375000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000  - symbol: Sm # 6    coordinates: [  0.125000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 150.360000  - symbol: Sm # 7    coordinates: [  0.875000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Sm # 8    coordinates: [  0.625000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 150.360000  - symbol: Sm # 9    coordinates: [  0.750000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 150.360000  - symbol: Sm # 10    coordinates: [  0.625000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 11    coordinates: [  0.125000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 150.360000  - symbol: Sm # 12    coordinates: [  0.250000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 150.360000  - symbol: Al # 13    coordinates: [  0.875000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.625000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.875000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.750000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.625000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 26    coordinates: [  0.375000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539  - symbol: Al # 27    coordinates: [  0.250000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 26.981539  - symbol: Al # 28    coordinates: [  0.250000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: Al # 29    coordinates: [  0.375000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 30    coordinates: [  0.125000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 32    coordinates: [  0.125000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539  - symbol: O  # 33    coordinates: [  0.901397720000000,  0.017569520000000,  0.320160060000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.883828200000000,  0.401397720000000,  0.081237660000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.918762340000000,  0.302590540000000,  0.320160060000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.982430480000000,  0.679839940000000,  0.098602280000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.918762340000000,  0.116171800000000,  0.598602280000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.581237660000000,  0.179839940000000,  0.197409460000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.616171800000000,  0.418762340000000,  0.098602280000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.197409460000000,  0.116171800000000,  0.017569520000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.697409460000000,  0.679839940000000,  0.081237660000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.598602280000000,  0.179839940000000,  0.482430480000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.901397720000000,  0.383828200000000,  0.581237660000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.116171800000000,  0.017569520000000,  0.197409460000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.820160060000000,  0.517569520000000,  0.401397720000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.679839940000000,  0.081237660000000,  0.697409460000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.482430480000000,  0.383828200000000,  0.302590540000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.482430480000000,  0.598602280000000,  0.179839940000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.418762340000000,  0.098602280000000,  0.616171800000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.017569520000000,  0.197409460000000,  0.116171800000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.820160060000000,  0.802590540000000,  0.418762340000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.383828200000000,  0.302590540000000,  0.482430480000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.679839940000000,  0.098602280000000,  0.982430480000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.697409460000000,  0.517569520000000,  0.616171800000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.802590540000000,  0.418762340000000,  0.820160060000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.598602280000000,  0.918762340000000,  0.116171800000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.302590540000000,  0.482430480000000,  0.383828200000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.401397720000000,  0.081237660000000,  0.883828200000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.197409460000000,  0.581237660000000,  0.179839940000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.179839940000000,  0.197409460000000,  0.581237660000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.616171800000000,  0.697409460000000,  0.517569520000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.320160060000000,  0.901397720000000,  0.017569520000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.581237660000000,  0.901397720000000,  0.383828200000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.517569520000000,  0.401397720000000,  0.820160060000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.982430480000000,  0.802590540000000,  0.883828200000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.517569520000000,  0.616171800000000,  0.697409460000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.320160060000000,  0.918762340000000,  0.302590540000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.179839940000000,  0.482430480000000,  0.598602280000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.883828200000000,  0.982430480000000,  0.802590540000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.401397720000000,  0.820160060000000,  0.517569520000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.302590540000000,  0.320160060000000,  0.918762340000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.098602280000000,  0.616171800000000,  0.418762340000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.802590540000000,  0.883828200000000,  0.982430480000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.383828200000000,  0.581237660000000,  0.901397720000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.418762340000000,  0.820160060000000,  0.802590540000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.017569520000000,  0.320160060000000,  0.901397720000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.081237660000000,  0.883828200000000,  0.401397720000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.081237660000000,  0.697409460000000,  0.679839940000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.116171800000000,  0.598602280000000,  0.918762340000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.098602280000000,  0.982430480000000,  0.679839940000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.082351369224470,     0.082351369224470 ] # a*  - [     0.082351369224470,     0.000000000000000,     0.082351369224470 ] # b*  - [     0.082351369224470,     0.082351369224470,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.143088929999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.143088929999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.143088929999999 ] # c  points:  - symbol: Sm # 1    coordinates: [  0.875000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 2    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 3    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 4    coordinates: [  0.125000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 5    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 6    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 7    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 8    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 9    coordinates: [  0.375000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 11    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 12    coordinates: [  0.625000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Sm # 13    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 1  - symbol: Sm # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 2  - symbol: Sm # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 3  - symbol: Sm # 16    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 4  - symbol: Sm # 17    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 5  - symbol: Sm # 18    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 6  - symbol: Sm # 19    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 150.360000    reduced_to: 7  - symbol: Sm # 20    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 150.360000    reduced_to: 8  - symbol: Sm # 21    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 9  - symbol: Sm # 22    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 10  - symbol: Sm # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 11  - symbol: Sm # 24    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 150.360000    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 28    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 32    coordinates: [  0.125000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 33    coordinates: [  0.125000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.375000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 40    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 41    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 42    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 44    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: Al # 45    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 47    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 27  - symbol: Al # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 28  - symbol: Al # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 29  - symbol: Al # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 30  - symbol: Al # 51    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 31  - symbol: Al # 52    coordinates: [  0.625000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 32  - symbol: Al # 53    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 54    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 57    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 58    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 59    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 39  - symbol: Al # 60    coordinates: [  0.875000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 40  - symbol: Al # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 26.981539    reduced_to: 41  - symbol: Al # 62    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 26.981539    reduced_to: 42  - symbol: Al # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 43  - symbol: Al # 64    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.718165930000000,  0.601994130000000,  0.299403590000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.799403590000000,  0.281834070000000,  0.601994130000000 ]    mass: 15.999400    reduced_to: 66  - symbol: O  # 67    coordinates: [  0.851994130000000,  0.468165930000000,  0.450596410000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.898005870000000,  0.200596410000000,  0.781834070000000 ]    mass: 15.999400    reduced_to: 68  - symbol: O  # 69    coordinates: [  0.898005870000000,  0.700596410000000,  0.218165930000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.898005870000000,  0.299403590000000,  0.281834070000000 ]    mass: 15.999400    reduced_to: 70  - symbol: O  # 71    coordinates: [  0.950596410000000,  0.148005870000000,  0.468165930000000 ]    mass: 15.999400    reduced_to: 71  - 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