# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e0a98d8-8c4c-43f0-8959-b6423d00d714/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 Sr4Al6SO16 / I-43m (217) / materials id 14161](https://mdr.nims.go.jp/datasets/912848a9-1dc2-4853-b350-d12ca1d3e7f7)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 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:  - [    -4.664954920000000,     4.664954920000000,     4.664954920000000 ] # a  - [     4.664954920000000,    -4.664954920000000,     4.664954920000000 ] # b  - [     4.664954920000000,     4.664954920000000,    -4.664954920000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.702779610000000,  0.397616530000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.297220390000000,  0.297220390000000,  0.694836920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.397616530000000,  0.702779610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.602383470000000,  0.305163080000000,  0.602383470000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.305163080000000,  0.602383470000000,  0.602383470000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.000000000000000,  0.702779610000000,  0.397616530000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.297220390000000,  0.694836920000000,  0.297220390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.397616530000000,  0.702779610000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.397616530000000,  0.000000000000000,  0.702779610000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.694836920000000,  0.297220390000000,  0.297220390000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.702779610000000,  0.000000000000000,  0.397616530000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.815532120000000,  0.815532120000000,  0.815532120000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.184467880000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.184467880000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.184467880000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.602383470000000,  0.602383470000000,  0.305163080000000 ]    mass: 15.999400  - symbol: Al # 17    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Sr # 24    coordinates: [  0.611452700000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.611452700000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.611452700000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.388547300000000,  0.388547300000000,  0.388547300000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.107182171869734,     0.107182171869734 ] # a*  - [     0.107182171869734,     0.000000000000000,     0.107182171869734 ] # b*  - [     0.107182171869734,     0.107182171869734,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     9.329909839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.329909839999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.329909839999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.847418460000000,  0.152581540000000,  0.550198070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.347418460000000,  0.347418460000000,  0.949801930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.152581540000000,  0.847418460000000,  0.550198070000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.152581540000000,  0.449801930000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.449801930000000,  0.152581540000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.050198070000000,  0.347418460000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.347418460000000,  0.949801930000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.050198070000000,  0.652581540000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.652581540000000,  0.050198070000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.949801930000000,  0.347418460000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.347418460000000,  0.050198070000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.407766060000000,  0.407766060000000,  0.407766060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.092233940000000,  0.092233940000000,  0.907766060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.907766060000000,  0.092233940000000,  0.092233940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.092233940000000,  0.907766060000000,  0.092233940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.152581540000000,  0.152581540000000,  0.449801930000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.347418460000000,  0.652581540000000,  0.050198070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.847418460000000,  0.847418460000000,  0.449801930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.652581540000000,  0.347418460000000,  0.050198070000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.652581540000000,  0.949801930000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.949801930000000,  0.652581540000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.550198070000000,  0.847418460000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.847418460000000,  0.449801930000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.550198070000000,  0.152581540000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.152581540000000,  0.550198070000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.449801930000000,  0.847418460000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.847418460000000,  0.550198070000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.907766060000000,  0.907766060000000,  0.907766060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.592233940000000,  0.592233940000000,  0.407766060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.407766060000000,  0.592233940000000,  0.592233940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.592233940000000,  0.407766060000000,  0.592233940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.652581540000000,  0.652581540000000,  0.949801930000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Al # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: Sr # 47    coordinates: [  0.694273650000000,  0.305726350000000,  0.305726350000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.305726350000000,  0.694273650000000,  0.305726350000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.305726350000000,  0.305726350000000,  0.694273650000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.194273650000000,  0.194273650000000,  0.194273650000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 51    coordinates: [  0.194273650000000,  0.805726350000000,  0.805726350000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 52    coordinates: [  0.805726350000000,  0.194273650000000,  0.805726350000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 53    coordinates: [  0.805726350000000,  0.805726350000000,  0.194273650000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.694273650000000,  0.694273650000000,  0.694273650000000 ]    mass: 87.620000    reduced_to: 50supercell:  lattice:  - [     9.329909839999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.329909839999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.329909839999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.847418460000000,  0.152581540000000,  0.550198070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.347418460000000,  0.347418460000000,  0.949801930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.152581540000000,  0.847418460000000,  0.550198070000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.152581540000000,  0.449801930000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.449801930000000,  0.152581540000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.050198070000000,  0.347418460000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.347418460000000,  0.949801930000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.050198070000000,  0.652581540000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.652581540000000,  0.050198070000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.949801930000000,  0.347418460000000,  0.347418460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.347418460000000,  0.050198070000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.407766060000000,  0.407766060000000,  0.407766060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.092233940000000,  0.092233940000000,  0.907766060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.907766060000000,  0.092233940000000,  0.092233940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.092233940000000,  0.907766060000000,  0.092233940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.152581540000000,  0.152581540000000,  0.449801930000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.347418460000000,  0.652581540000000,  0.050198070000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.847418460000000,  0.847418460000000,  0.449801930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.652581540000000,  0.347418460000000,  0.050198070000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.652581540000000,  0.949801930000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.949801930000000,  0.652581540000000,  0.652581540000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.550198070000000,  0.847418460000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.847418460000000,  0.449801930000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.550198070000000,  0.152581540000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.152581540000000,  0.550198070000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.449801930000000,  0.847418460000000,  0.847418460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 27    coordinates: [  0.847418460000000,  0.550198070000000,  0.152581540000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.907766060000000,  0.907766060000000,  0.907766060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 29    coordinates: [  0.592233940000000,  0.592233940000000,  0.407766060000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.407766060000000,  0.592233940000000,  0.592233940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 31    coordinates: [  0.592233940000000,  0.407766060000000,  0.592233940000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.652581540000000,  0.652581540000000,  0.949801930000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Al # 33    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 34    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 36    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 38    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: Al # 39    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 33  - symbol: Al # 40    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 34  - symbol: Al # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 35  - symbol: Al # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 36  - symbol: Al # 43    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 26.981539    reduced_to: 37  - symbol: Al # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 38  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: Sr # 47    coordinates: [  0.694273650000000,  0.305726350000000,  0.305726350000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 48    coordinates: [  0.305726350000000,  0.694273650000000,  0.305726350000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 49    coordinates: [  0.305726350000000,  0.305726350000000,  0.694273650000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 50    coordinates: [  0.194273650000000,  0.194273650000000,  0.194273650000000 ]    mass: 87.620000    reduced_to: 50  - symbol: Sr # 51    coordinates: [  0.194273650000000,  0.805726350000000,  0.805726350000000 ]    mass: 87.620000    reduced_to: 47  - symbol: Sr # 52    coordinates: [  0.805726350000000,  0.194273650000000,  0.805726350000000 ]    mass: 87.620000    reduced_to: 48  - symbol: Sr # 53    coordinates: [  0.805726350000000,  0.805726350000000,  0.194273650000000 ]    mass: 87.620000    reduced_to: 49  - symbol: Sr # 54    coordinates: [  0.694273650000000,  0.694273650000000,  0.694273650000000 ]    mass: 87.620000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2121707900000000, -0.1606535700000000,  0.0184868900000000 ]  - [   0.0016563100000000, -0.0005413900000000,  0.0005072200000000 ]  - [   0.0009646900000000, -0.0021807600000000,  0.0002213700000000 ]  - [   0.0008729600000000,  0.0008606000000000, -0.0008425700000000 ]  - [   0.0028374300000000, -0.0009803700000000,  0.0006369500000000 ]  - [   0.0085956500000000,  0.0149974200000000,  0.0078905800000000 ]  - [   0.0041930900000000, -0.0012610800000000, -0.0011770300000000 ]  - [  -0.0002206100000000,  0.0011737100000000, -0.0003715900000000 ]  - [   0.0100794800000000,  0.0076117000000000,  0.0148606700000000 ]  - [  -0.0024372200000000,  0.0073911300000000, -0.0078484300000000 ]  - [   0.0047234500000000, -0.0015903400000000,  0.0017548300000000 ]  - 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