# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0fa3434-50c2-4dc8-962f-9fcf017fde98/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 RbAl11O17 / P6_3/mmc (194) / materials id 766387](https://mdr.nims.go.jp/datasets/4b6024f4-ee29-4bf9-8657-316e226e656a)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.614523830000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.807261920000000,     4.862320260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.908558920000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Al # 3    coordinates: [  0.334504410000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539  - symbol: Al # 4    coordinates: [  0.334504410000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539  - symbol: Al # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.174869470000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.024998640000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.325130530000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.475001360000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.832747800000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.832747800000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539  - symbol: Al # 13    coordinates: [  0.832747800000000,  0.665495590000000,  0.605129570000000 ]    mass: 26.981539  - symbol: Al # 14    coordinates: [  0.832747800000000,  0.665495590000000,  0.894870430000000 ]    mass: 26.981539  - symbol: Al # 15    coordinates: [  0.167252200000000,  0.334504410000000,  0.394870430000000 ]    mass: 26.981539  - symbol: Al # 16    coordinates: [  0.167252200000000,  0.334504410000000,  0.105129570000000 ]    mass: 26.981539  - symbol: Al # 17    coordinates: [  0.167252200000000,  0.832747800000000,  0.394870430000000 ]    mass: 26.981539  - symbol: Al # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.674869470000000 ]    mass: 26.981539  - symbol: Al # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.825130530000000 ]    mass: 26.981539  - symbol: Al # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.524998640000000 ]    mass: 26.981539  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.975001360000000 ]    mass: 26.981539  - symbol: Al # 22    coordinates: [  0.167252200000000,  0.832747800000000,  0.105129570000000 ]    mass: 26.981539  - symbol: Al # 23    coordinates: [  0.665495590000000,  0.832747800000000,  0.394870430000000 ]    mass: 26.981539  - symbol: Al # 24    coordinates: [  0.665495590000000,  0.832747800000000,  0.105129570000000 ]    mass: 26.981539  - symbol: O  # 25    coordinates: [  0.313266460000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.313266460000000,  0.156633230000000,  0.450839390000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.501656080000000,  0.003312160000000,  0.856434920000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.501656080000000,  0.003312160000000,  0.643565080000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.843366770000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.140065750000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.945371560000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.554628440000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.359934250000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.859934250000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.640065750000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.501656080000000,  0.498343920000000,  0.643565080000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.501656080000000,  0.498343920000000,  0.856434920000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.843366770000000,  0.156633230000000,  0.450839390000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.156633230000000,  0.313266460000000,  0.549160610000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.156633230000000,  0.313266460000000,  0.950839390000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.996687840000000,  0.498343920000000,  0.856434920000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.996687840000000,  0.498343920000000,  0.643565080000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.003312160000000,  0.501656080000000,  0.143565080000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.003312160000000,  0.501656080000000,  0.356434920000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.843366770000000,  0.686733540000000,  0.049160610000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.843366770000000,  0.686733540000000,  0.450839390000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.156633230000000,  0.843366770000000,  0.950839390000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.156633230000000,  0.843366770000000,  0.549160610000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.498343920000000,  0.501656080000000,  0.356434920000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.445371560000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.498343920000000,  0.501656080000000,  0.143565080000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.054628440000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.498343920000000,  0.996687840000000,  0.143565080000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.498343920000000,  0.996687840000000,  0.356434920000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.686733540000000,  0.843366770000000,  0.950839390000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.686733540000000,  0.843366770000000,  0.549160610000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.178109494282795,     0.102831564799178,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.205663129232051,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.043651807321977 ] # c*unit_cell:  lattice:  - [     5.614523830000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.807261920000000,     4.862320260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.908558920000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.334504410000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.334504410000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.174869470000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.024998640000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.325130530000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.475001360000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.832747800000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.832747800000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.832747800000000,  0.665495590000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.832747800000000,  0.665495590000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.167252200000000,  0.334504410000000,  0.394870430000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.167252200000000,  0.334504410000000,  0.105129570000000 ]    mass: 26.981539    reduced_to: 16  - symbol: Al # 17    coordinates: [  0.167252200000000,  0.832747800000000,  0.394870430000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.674869470000000 ]    mass: 26.981539    reduced_to: 18  - symbol: Al # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.825130530000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.524998640000000 ]    mass: 26.981539    reduced_to: 20  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.975001360000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.167252200000000,  0.832747800000000,  0.105129570000000 ]    mass: 26.981539    reduced_to: 22  - symbol: Al # 23    coordinates: [  0.665495590000000,  0.832747800000000,  0.394870430000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.665495590000000,  0.832747800000000,  0.105129570000000 ]    mass: 26.981539    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.313266460000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.313266460000000,  0.156633230000000,  0.450839390000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.501656080000000,  0.003312160000000,  0.856434920000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.501656080000000,  0.003312160000000,  0.643565080000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.843366770000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.140065750000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.945371560000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.333333330000000,  0.554628440000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.359934250000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.859934250000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.640065750000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.501656080000000,  0.498343920000000,  0.643565080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.501656080000000,  0.498343920000000,  0.856434920000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.843366770000000,  0.156633230000000,  0.450839390000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.156633230000000,  0.313266460000000,  0.549160610000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.156633230000000,  0.313266460000000,  0.950839390000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.996687840000000,  0.498343920000000,  0.856434920000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.996687840000000,  0.498343920000000,  0.643565080000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.003312160000000,  0.501656080000000,  0.143565080000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.003312160000000,  0.501656080000000,  0.356434920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.843366770000000,  0.686733540000000,  0.049160610000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.843366770000000,  0.686733540000000,  0.450839390000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.156633230000000,  0.843366770000000,  0.950839390000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.156633230000000,  0.843366770000000,  0.549160610000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.498343920000000,  0.501656080000000,  0.356434920000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.445371560000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.498343920000000,  0.501656080000000,  0.143565080000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.666666670000000,  0.054628440000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.498343920000000,  0.996687840000000,  0.143565080000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.498343920000000,  0.996687840000000,  0.356434920000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.686733540000000,  0.843366770000000,  0.950839390000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.686733540000000,  0.843366770000000,  0.549160610000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [     5.614523830000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.807261920000000,     4.862320260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.908558920000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Al # 3    coordinates: [  0.334504410000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 3  - symbol: Al # 4    coordinates: [  0.334504410000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.174869470000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.024998640000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.325130530000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.475001360000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.832747800000000,  0.167252200000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.832747800000000,  0.167252200000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 12  - symbol: Al # 13    coordinates: [  0.832747800000000,  0.665495590000000,  0.605129570000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.832747800000000,  0.665495590000000,  0.894870430000000 ]    mass: 26.981539    reduced_to: 14  - symbol: Al # 15    coordinates: [  0.167252200000000,  0.334504410000000,  0.394870430000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.167252200000000,  0.334504410000000,  0.105129570000000 ]    mass: 26.981539    reduced_to: 16  - 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symbol: O  # 25    coordinates: [  0.313266460000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.313266460000000,  0.156633230000000,  0.450839390000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.501656080000000,  0.003312160000000,  0.856434920000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.501656080000000,  0.003312160000000,  0.643565080000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.843366770000000,  0.156633230000000,  0.049160610000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.140065750000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.666666670000000,  0.333333330000000,  0.945371560000000 ]    mass: 15.999400    reduced_to: 32  - 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