# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d7d54db-efe4-4951-bf6d-def5d7b8c76a/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 AlH4NF4 / P4_2/mbc (135) / materials id 696815](https://mdr.nims.go.jp/datasets/8e1340bc-fcdb-406b-a16c-98f8e057454c)

## 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: "P4_2/mbc"  number: 135  Hall_symbol: "-P 4c 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.040699610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.040699610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.696379260000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: H  # 5    coordinates: [  0.670062050000000,  0.498803280000000,  0.703139920000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.498803280000000,  0.329937950000000,  0.203139920000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.829937950000000,  0.998803280000000,  0.703139920000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.998803280000000,  0.170062050000000,  0.203139920000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.670062050000000,  0.498803280000000,  0.296860080000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.498803280000000,  0.329937950000000,  0.796860080000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.829937950000000,  0.998803280000000,  0.296860080000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.998803280000000,  0.170062050000000,  0.796860080000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.329937950000000,  0.501196720000000,  0.296860080000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.501196720000000,  0.670062050000000,  0.796860080000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.170062050000000,  0.001196720000000,  0.296860080000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.001196720000000,  0.829937950000000,  0.796860080000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.329937950000000,  0.501196720000000,  0.703139920000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.501196720000000,  0.670062050000000,  0.203139920000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.170062050000000,  0.001196720000000,  0.703139920000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.001196720000000,  0.829937950000000,  0.203139920000000 ]    mass: 1.007940  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.640829610000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.140829610000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.640829610000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.140829610000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.359170390000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.859170390000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.359170390000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.859170390000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.198365730000000,  0.197989000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.197989000000000,  0.801634270000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.301634270000000,  0.697989000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.697989000000000,  0.698365730000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.801634270000000,  0.802011000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.802011000000000,  0.198365730000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.698365730000000,  0.302011000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.302011000000000,  0.301634270000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.198385160269449,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.198385160269449,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.078762612515090 ] # c*unit_cell:  lattice:  - [     5.040699610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.040699610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.696379260000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.670062050000000,  0.498803280000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.498803280000000,  0.329937950000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.829937950000000,  0.998803280000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.998803280000000,  0.170062050000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.670062050000000,  0.498803280000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.498803280000000,  0.329937950000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.829937950000000,  0.998803280000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.998803280000000,  0.170062050000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.329937950000000,  0.501196720000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.501196720000000,  0.670062050000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.170062050000000,  0.001196720000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.001196720000000,  0.829937950000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.329937950000000,  0.501196720000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.501196720000000,  0.670062050000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.170062050000000,  0.001196720000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.001196720000000,  0.829937950000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.640829610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.140829610000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.640829610000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.140829610000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.359170390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.859170390000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.359170390000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.859170390000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.198365730000000,  0.197989000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.197989000000000,  0.801634270000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.301634270000000,  0.697989000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.697989000000000,  0.698365730000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.801634270000000,  0.802011000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.802011000000000,  0.198365730000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.698365730000000,  0.302011000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.302011000000000,  0.301634270000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 40supercell:  lattice:  - [     5.040699610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.040699610000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.696379260000000 ] # c  points:  - symbol: Al # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 1  - symbol: Al # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.670062050000000,  0.498803280000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.498803280000000,  0.329937950000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.829937950000000,  0.998803280000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.998803280000000,  0.170062050000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.670062050000000,  0.498803280000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.498803280000000,  0.329937950000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.829937950000000,  0.998803280000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.998803280000000,  0.170062050000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.329937950000000,  0.501196720000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.501196720000000,  0.670062050000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.170062050000000,  0.001196720000000,  0.296860080000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.001196720000000,  0.829937950000000,  0.796860080000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.329937950000000,  0.501196720000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.501196720000000,  0.670062050000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.170062050000000,  0.001196720000000,  0.703139920000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.001196720000000,  0.829937950000000,  0.203139920000000 ]    mass: 1.007940    reduced_to: 20  - symbol: N  # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 21  - symbol: N  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 22  - symbol: N  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 23  - symbol: N  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.640829610000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.140829610000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.640829610000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.140829610000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.359170390000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.859170390000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.359170390000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.859170390000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.198365730000000,  0.197989000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.197989000000000,  0.801634270000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.301634270000000,  0.697989000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.697989000000000,  0.698365730000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.801634270000000,  0.802011000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.802011000000000,  0.198365730000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.698365730000000,  0.302011000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.302011000000000,  0.301634270000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 40displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.2117978700000000, -0.0016316400000000,  0.0000000000000000 ]  - [  -0.0000055400000000,  0.0000000300000000,  0.0000000000000000 ]  - [   0.0648133900000000,  0.0184901000000000,  0.0000000000000000 ]  - [   0.0000002600000000,  0.0000004100000000,  0.0000000000000000 ]  - [  -0.0004255400000000, -0.0002585200000000, -0.0018969400000000 ]  - [  -0.0002406500000000,  0.0001501900000000,  0.0008115100000000 ]  - [   0.0002623700000000, -0.0000031200000000, -0.0005469700000000 ]  - [   0.0001074300000000, -0.0001675500000000,  0.0007728100000000 ]  - [  -0.0004255400000000, -0.0002585200000000,  0.0018969400000000 ]  - [  -0.0002406500000000,  0.0001501900000000, -0.0008115100000000 ]  - [   0.0002623700000000, -0.0000031200000000,  0.0005469700000000 ]  - [   0.0001074300000000, -0.0001675500000000, -0.0007728100000000 ]  - [  -0.0001297300000000, -0.0002298400000000, -0.0034610500000000 ]  - [  -0.0002107200000000, -0.0001882600000000, -0.0007344700000000 ]  - [  -0.0001022300000000,  0.0000279200000000, -0.0020970200000000 ]  - [   0.0001367500000000,  0.0001723600000000, -0.0007799500000000 ]  - [  -0.0001297300000000, -0.0002298400000000,  0.0034610500000000 ]  - [  -0.0002107200000000, -0.0001882600000000,  0.0007344700000000 ]  - [  -0.0001022300000000,  0.0000279200000000,  0.0020970200000000 ]  - [   0.0001367500000000,  0.0001723600000000,  0.0007799500000000 ]  - [   0.0019699100000000,  0.0001613000000000,  0.0000033500000000 ]  - [   0.0019699100000000,  0.0001613000000000, -0.0000033500000000 ]  - [  -0.0007800300000000,  0.0000363700000000,  0.0000027200000000 ]  - [  -0.0007800300000000,  0.0000363700000000, -0.0000027200000000 ]  - [   0.0175913000000000,  0.0000674400000000, -0.0012059300000000 ]  - [   0.0000110100000000,  0.0000126300000000, -0.0008620700000000 ]  - [  -0.0100377500000000, -0.0032112500000000, -0.0008672100000000 ]  - [  -0.0000351700000000,  0.0000022800000000, -0.0008683400000000 ]  - [   0.0175913000000000,  0.0000674400000000,  0.0012059300000000 ]  - [   0.0000110100000000,  0.0000126300000000,  0.0008620700000000 ]  - [  -0.0100377500000000, -0.0032112500000000,  0.0008672100000000 ]  - 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