# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3907c45f-f001-40b1-9067-088e6fb77972/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 K2Al2B2O7 / P321 (150) / materials id 560217](https://mdr.nims.go.jp/datasets/3dd17050-88b7-45d2-b99b-4002fe2dff7e)

## 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: "P321"  number: 150  Hall_symbol: "P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.597293199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.298646590000000,     7.445474300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.525989350000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.355389900000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.313665090000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.313665090000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.644610100000000,  0.644610100000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.686334910000000,  0.686334910000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.355389900000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.701628680000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.220473320000000 ]    mass: 26.981539  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.779526680000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.298371320000000 ]    mass: 26.981539  - symbol: Al # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.184659240000000 ]    mass: 26.981539  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.815340760000000 ]    mass: 26.981539  - symbol: B  # 13    coordinates: [  0.334875480000000,  0.333954530000000,  0.256543610000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.333954530000000,  0.334875480000000,  0.743456390000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.000920960000000,  0.666045470000000,  0.743456390000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.999079040000000,  0.665124520000000,  0.256543610000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.666045470000000,  0.000920960000000,  0.256543610000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.665124520000000,  0.999079040000000,  0.743456390000000 ]    mass: 10.811000  - symbol: O  # 19    coordinates: [  0.729596580000000,  0.179709970000000,  0.290842150000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.270403420000000,  0.450113400000000,  0.709157850000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.155966650000000,  0.215527750000000,  0.226386940000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.450113400000000,  0.270403420000000,  0.290842150000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.215527750000000,  0.155966650000000,  0.773613060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.884197230000000,  0.483506210000000,  0.746279190000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.400691020000000,  0.516493790000000,  0.253720810000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.982089280000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.115802770000000,  0.599308980000000,  0.253720810000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.820290030000000,  0.549886600000000,  0.290842150000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.179709970000000,  0.729596580000000,  0.709157850000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.483506210000000,  0.884197230000000,  0.253720810000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.940438890000000,  0.784472250000000,  0.773613060000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.516493790000000,  0.400691020000000,  0.746279190000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.059561110000000,  0.844033350000000,  0.226386940000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.784472250000000,  0.940438890000000,  0.226386940000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.549886600000000,  0.820290030000000,  0.709157850000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.017910720000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.844033350000000,  0.059561110000000,  0.773613060000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.599308980000000,  0.115802770000000,  0.746279190000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.116315679451295,     0.067154888821098,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134309777954643,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.117288441135573 ] # c*unit_cell:  lattice:  - [     8.597293199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.298646590000000,     7.445474300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.525989350000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.355389900000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.313665090000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.313665090000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.644610100000000,  0.644610100000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.686334910000000,  0.686334910000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.355389900000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.701628680000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.220473320000000 ]    mass: 26.981539    reduced_to: 8  - symbol: Al # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.779526680000000 ]    mass: 26.981539    reduced_to: 9  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.298371320000000 ]    mass: 26.981539    reduced_to: 10  - symbol: Al # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.184659240000000 ]    mass: 26.981539    reduced_to: 11  - symbol: Al # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.815340760000000 ]    mass: 26.981539    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.334875480000000,  0.333954530000000,  0.256543610000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.333954530000000,  0.334875480000000,  0.743456390000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.000920960000000,  0.666045470000000,  0.743456390000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.999079040000000,  0.665124520000000,  0.256543610000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.666045470000000,  0.000920960000000,  0.256543610000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.665124520000000,  0.999079040000000,  0.743456390000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.729596580000000,  0.179709970000000,  0.290842150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.270403420000000,  0.450113400000000,  0.709157850000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.155966650000000,  0.215527750000000,  0.226386940000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.450113400000000,  0.270403420000000,  0.290842150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.215527750000000,  0.155966650000000,  0.773613060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.884197230000000,  0.483506210000000,  0.746279190000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.400691020000000,  0.516493790000000,  0.253720810000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.982089280000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.115802770000000,  0.599308980000000,  0.253720810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.820290030000000,  0.549886600000000,  0.290842150000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.179709970000000,  0.729596580000000,  0.709157850000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.483506210000000,  0.884197230000000,  0.253720810000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.940438890000000,  0.784472250000000,  0.773613060000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.516493790000000,  0.400691020000000,  0.746279190000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.059561110000000,  0.844033350000000,  0.226386940000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.784472250000000,  0.940438890000000,  0.226386940000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.549886600000000,  0.820290030000000,  0.709157850000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.666666670000000,  0.333333330000000,  0.017910720000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.844033350000000,  0.059561110000000,  0.773613060000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.599308980000000,  0.115802770000000,  0.746279190000000 ]    mass: 15.999400    reduced_to: 39supercell:  lattice:  - [     8.597293199999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.298646590000000,     7.445474300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.051978699999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.355389900000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.355389900000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.313665090000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.313665090000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.313665090000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.313665090000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.644610100000000,  0.644610100000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.644610100000000,  0.644610100000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.686334910000000,  0.686334910000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.686334910000000,  0.686334910000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.355389900000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.355389900000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: Al # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.350814340000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.850814340000000 ]    mass: 26.981539    reduced_to: 13  - symbol: Al # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.110236660000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.610236660000000 ]    mass: 26.981539    reduced_to: 15  - symbol: Al # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.389763340000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.889763340000000 ]    mass: 26.981539    reduced_to: 17  - symbol: Al # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.149185660000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.649185660000000 ]    mass: 26.981539    reduced_to: 19  - symbol: Al # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.092329620000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.592329620000000 ]    mass: 26.981539    reduced_to: 21  - symbol: Al # 23    coordinates: [  0.666666670000000,  0.333333330000000,  0.407670380000000 ]    mass: 26.981539    reduced_to: 23  - symbol: Al # 24    coordinates: [  0.666666670000000,  0.333333330000000,  0.907670380000000 ]    mass: 26.981539    reduced_to: 23  - symbol: B  # 25    coordinates: [  0.334875480000000,  0.333954530000000,  0.128271805000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.334875480000000,  0.333954530000000,  0.628271805000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 27    coordinates: [  0.333954530000000,  0.334875480000000,  0.371728195000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.333954530000000,  0.334875480000000,  0.871728195000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 29    coordinates: [  0.000920960000000,  0.666045470000000,  0.371728195000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.000920960000000,  0.666045470000000,  0.871728195000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 31    coordinates: [  0.999079040000000,  0.665124520000000,  0.128271805000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 32    coordinates: [  0.999079040000000,  0.665124520000000,  0.628271805000000 ]    mass: 10.811000    reduced_to: 31  - symbol: B  # 33    coordinates: [  0.666045470000000,  0.000920960000000,  0.128271805000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 34    coordinates: [  0.666045470000000,  0.000920960000000,  0.628271805000000 ]    mass: 10.811000    reduced_to: 33  - symbol: B  # 35    coordinates: [  0.665124520000000,  0.999079040000000,  0.371728195000000 ]    mass: 10.811000    reduced_to: 35  - symbol: B  # 36    coordinates: [  0.665124520000000,  0.999079040000000,  0.871728195000000 ]    mass: 10.811000    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.729596580000000,  0.179709970000000,  0.145421075000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.729596580000000,  0.179709970000000,  0.645421075000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.270403420000000,  0.450113400000000,  0.354578925000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.270403420000000,  0.450113400000000,  0.854578925000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.155966650000000,  0.215527750000000,  0.113193470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.155966650000000,  0.215527750000000,  0.613193470000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.450113400000000,  0.270403420000000,  0.145421075000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.450113400000000,  0.270403420000000,  0.645421075000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.215527750000000,  0.155966650000000,  0.386806530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.215527750000000,  0.155966650000000,  0.886806530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.884197230000000,  0.483506210000000,  0.373139595000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.884197230000000,  0.483506210000000,  0.873139595000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.400691020000000,  0.516493790000000,  0.126860405000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.400691020000000,  0.516493790000000,  0.626860405000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.666666670000000,  0.491044640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.333333330000000,  0.666666670000000,  0.991044640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.115802770000000,  0.599308980000000,  0.126860405000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.115802770000000,  0.599308980000000,  0.626860405000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.820290030000000,  0.549886600000000,  0.145421075000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.820290030000000,  0.549886600000000,  0.645421075000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.179709970000000,  0.729596580000000,  0.354578925000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.179709970000000,  0.729596580000000,  0.854578925000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.483506210000000,  0.884197230000000,  0.126860405000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.483506210000000,  0.884197230000000,  0.626860405000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.940438890000000,  0.784472250000000,  0.386806530000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.940438890000000,  0.784472250000000,  0.886806530000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.516493790000000,  0.400691020000000,  0.373139595000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.516493790000000,  0.400691020000000,  0.873139595000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.059561110000000,  0.844033350000000,  0.113193470000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.059561110000000,  0.844033350000000,  0.613193470000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.784472250000000,  0.940438890000000,  0.113193470000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.784472250000000,  0.940438890000000,  0.613193470000000 ]    mass: 15.999400    reduced_to: 67  - 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