# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52de7930-8c3a-415a-b176-0ee15c771333/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 Y(AlCl4)3 / P3_112 (151) / materials id 570857](https://mdr.nims.go.jp/datasets/00f6dcd2-6457-4896-af46-6b20aa814744)

## 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: "P3_112"  number: 151  Hall_symbol: "P 31 2c (0 0 1)"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.621340860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.310670440000000,     9.198351020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.790934040000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.507815540000000,  0.492184460000000,  0.333333330000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.984368910000000,  0.492184460000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.507815540000000,  0.015631090000000,  0.666666670000000 ]    mass: 88.905850  - symbol: Al # 4    coordinates: [  0.635455860000000,  0.767129060000000,  0.731089520000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.728642920000000,  0.271357080000000,  0.833333330000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.635455860000000,  0.868326770000000,  0.268910480000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.232870940000000,  0.364544140000000,  0.935577150000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.232870940000000,  0.868326770000000,  0.064422850000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.131673230000000,  0.364544140000000,  0.397756180000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.542714120000000,  0.271357080000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.131673230000000,  0.767129060000000,  0.602243820000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.728642920000000,  0.457285880000000,  0.166666670000000 ]    mass: 26.981539  - symbol: Cl # 13    coordinates: [  0.658514590000000,  0.886092170000000,  0.611624690000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.413072080000000,  0.206012500000000,  0.613613980000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.836465290000000,  0.843078910000000,  0.790812410000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.832328910000000,  0.330440660000000,  0.147503430000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.506724500000000,  0.850227370000000,  0.796990510000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.006613600000000,  0.843078910000000,  0.542520920000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.156921090000000,  0.993386400000000,  0.124145740000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.669559340000000,  0.167671090000000,  0.519163230000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.037068540000000,  0.542763190000000,  0.623658100000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.505694610000000,  0.542763190000000,  0.709675230000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.149772630000000,  0.493275500000000,  0.869676160000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.836465290000000,  0.993386400000000,  0.209187590000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.498111730000000,  0.167671090000000,  0.814170100000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.658514590000000,  0.772422420000000,  0.388375310000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.669559340000000,  0.501888270000000,  0.480836770000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.006613600000000,  0.163534710000000,  0.457479080000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.792940370000000,  0.206012500000000,  0.719719360000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.832328910000000,  0.501888270000000,  0.852496570000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.343502880000000,  0.850227370000000,  0.536342830000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.227577580000000,  0.886092170000000,  0.721708640000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.457236810000000,  0.962931460000000,  0.043008570000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.113907830000000,  0.341485410000000,  0.055041970000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.793987500000000,  0.586927920000000,  0.053052690000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.227577580000000,  0.341485410000000,  0.278291360000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.156921090000000,  0.163534710000000,  0.875854260000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.498111730000000,  0.330440660000000,  0.185829900000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.149772630000000,  0.656497120000000,  0.130323840000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.113907830000000,  0.772422420000000,  0.944958030000000 ]    mass: 35.453000  - symbol: Cl # 41    coordinates: [  0.793987500000000,  0.207059630000000,  0.946947310000000 ]    mass: 35.453000  - symbol: Cl # 42    coordinates: [  0.792940370000000,  0.586927920000000,  0.280280640000000 ]    mass: 35.453000  - symbol: Cl # 43    coordinates: [  0.457236810000000,  0.494305390000000,  0.956991430000000 ]    mass: 35.453000  - symbol: Cl # 44    coordinates: [  0.505694610000000,  0.962931460000000,  0.290324770000000 ]    mass: 35.453000  - symbol: Cl # 45    coordinates: [  0.413072080000000,  0.207059630000000,  0.386386020000000 ]    mass: 35.453000  - symbol: Cl # 46    coordinates: [  0.343502880000000,  0.493275500000000,  0.463657170000000 ]    mass: 35.453000  - symbol: Cl # 47    coordinates: [  0.037068540000000,  0.494305390000000,  0.376341900000000 ]    mass: 35.453000  - symbol: Cl # 48    coordinates: [  0.506724500000000,  0.656497120000000,  0.203009490000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.094150071368673,     0.054357569074538,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.108715137944366,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.063327476225719 ] # c*unit_cell:  lattice:  - [    10.621340860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.310670440000000,     9.198351020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.790934040000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.507815540000000,  0.492184460000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.984368910000000,  0.492184460000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.507815540000000,  0.015631090000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.635455860000000,  0.767129060000000,  0.731089520000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.728642920000000,  0.271357080000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.635455860000000,  0.868326770000000,  0.268910480000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.232870940000000,  0.364544140000000,  0.935577150000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.232870940000000,  0.868326770000000,  0.064422850000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.131673230000000,  0.364544140000000,  0.397756180000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.542714120000000,  0.271357080000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.131673230000000,  0.767129060000000,  0.602243820000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.728642920000000,  0.457285880000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.658514590000000,  0.886092170000000,  0.611624690000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.413072080000000,  0.206012500000000,  0.613613980000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.836465290000000,  0.843078910000000,  0.790812410000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.832328910000000,  0.330440660000000,  0.147503430000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.506724500000000,  0.850227370000000,  0.796990510000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.006613600000000,  0.843078910000000,  0.542520920000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.156921090000000,  0.993386400000000,  0.124145740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.669559340000000,  0.167671090000000,  0.519163230000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.037068540000000,  0.542763190000000,  0.623658100000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.505694610000000,  0.542763190000000,  0.709675230000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.149772630000000,  0.493275500000000,  0.869676160000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.836465290000000,  0.993386400000000,  0.209187590000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.498111730000000,  0.167671090000000,  0.814170100000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.658514590000000,  0.772422420000000,  0.388375310000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.669559340000000,  0.501888270000000,  0.480836770000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.006613600000000,  0.163534710000000,  0.457479080000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.792940370000000,  0.206012500000000,  0.719719360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.832328910000000,  0.501888270000000,  0.852496570000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.343502880000000,  0.850227370000000,  0.536342830000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.227577580000000,  0.886092170000000,  0.721708640000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.457236810000000,  0.962931460000000,  0.043008570000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.113907830000000,  0.341485410000000,  0.055041970000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.793987500000000,  0.586927920000000,  0.053052690000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.227577580000000,  0.341485410000000,  0.278291360000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.156921090000000,  0.163534710000000,  0.875854260000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.498111730000000,  0.330440660000000,  0.185829900000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.149772630000000,  0.656497120000000,  0.130323840000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.113907830000000,  0.772422420000000,  0.944958030000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.793987500000000,  0.207059630000000,  0.946947310000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.792940370000000,  0.586927920000000,  0.280280640000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.457236810000000,  0.494305390000000,  0.956991430000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.505694610000000,  0.962931460000000,  0.290324770000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.413072080000000,  0.207059630000000,  0.386386020000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.343502880000000,  0.493275500000000,  0.463657170000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.037068540000000,  0.494305390000000,  0.376341900000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.506724500000000,  0.656497120000000,  0.203009490000000 ]    mass: 35.453000    reduced_to: 48supercell:  lattice:  - [    10.621340860000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.310670440000000,     9.198351020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.790934040000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.507815540000000,  0.492184460000000,  0.333333330000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.984368910000000,  0.492184460000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.507815540000000,  0.015631090000000,  0.666666670000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.635455860000000,  0.767129060000000,  0.731089520000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.728642920000000,  0.271357080000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.635455860000000,  0.868326770000000,  0.268910480000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.232870940000000,  0.364544140000000,  0.935577150000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.232870940000000,  0.868326770000000,  0.064422850000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.131673230000000,  0.364544140000000,  0.397756180000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.542714120000000,  0.271357080000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.131673230000000,  0.767129060000000,  0.602243820000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.728642920000000,  0.457285880000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.658514590000000,  0.886092170000000,  0.611624690000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.413072080000000,  0.206012500000000,  0.613613980000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.836465290000000,  0.843078910000000,  0.790812410000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.832328910000000,  0.330440660000000,  0.147503430000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.506724500000000,  0.850227370000000,  0.796990510000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.006613600000000,  0.843078910000000,  0.542520920000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.156921090000000,  0.993386400000000,  0.124145740000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.669559340000000,  0.167671090000000,  0.519163230000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.037068540000000,  0.542763190000000,  0.623658100000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.505694610000000,  0.542763190000000,  0.709675230000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.149772630000000,  0.493275500000000,  0.869676160000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.836465290000000,  0.993386400000000,  0.209187590000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.498111730000000,  0.167671090000000,  0.814170100000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.658514590000000,  0.772422420000000,  0.388375310000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.669559340000000,  0.501888270000000,  0.480836770000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.006613600000000,  0.163534710000000,  0.457479080000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.792940370000000,  0.206012500000000,  0.719719360000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.832328910000000,  0.501888270000000,  0.852496570000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.343502880000000,  0.850227370000000,  0.536342830000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.227577580000000,  0.886092170000000,  0.721708640000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.457236810000000,  0.962931460000000,  0.043008570000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.113907830000000,  0.341485410000000,  0.055041970000000 ]    mass: 35.453000    reduced_to: 34  - 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