# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/303a9cae-6068-42ac-bd54-17cb1256cad4/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 Li3BiO4 / P4_2/mnm (136) / materials id 557738](https://mdr.nims.go.jp/datasets/f893c68e-a3e3-4c06-8dac-7d751a10d9ce)

## 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/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     8.716124660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.716124660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.258628029999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.130082970000000,  0.869917030000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.630082970000000,  0.630082970000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.888001180000000,  0.395975170000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.895975170000000,  0.611998820000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.869917030000000,  0.130082970000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.388001180000000,  0.104024830000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.395975170000000,  0.888001180000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.111998820000000,  0.604024830000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.611998820000000,  0.895975170000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.369917030000000,  0.369917030000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 11    coordinates: [  0.604024830000000,  0.111998820000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 12    coordinates: [  0.104024830000000,  0.388001180000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Bi # 13    coordinates: [  0.634225520000000,  0.365774480000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.365774480000000,  0.634225520000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.865774480000000,  0.865774480000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.134225520000000,  0.134225520000000,  0.000000000000000 ]    mass: 208.980400  - symbol: O  # 17    coordinates: [  0.113935260000000,  0.886064740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.386064740000000,  0.386064740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.130214300000000,  0.621679180000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.378320820000000,  0.869785700000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.876336220000000,  0.876336220000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.123663780000000,  0.123663780000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.621679180000000,  0.130214300000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.613935260000000,  0.613935260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.878320820000000,  0.630214300000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.369785700000000,  0.121679180000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.623663780000000,  0.376336220000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.376336220000000,  0.623663780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.630214300000000,  0.878320820000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.869785700000000,  0.378320820000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.886064740000000,  0.113935260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.121679180000000,  0.369785700000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.114729887307509,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.114729887307509,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.234817409023629 ] # c*unit_cell:  lattice:  - [     8.716124660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.716124660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.258628030000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.130082970000000,  0.869917030000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.630082970000000,  0.630082970000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.888001180000000,  0.395975170000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.895975170000000,  0.611998820000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.869917030000000,  0.130082970000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.388001180000000,  0.104024830000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.395975170000000,  0.888001180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.111998820000000,  0.604024830000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.611998820000000,  0.895975170000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.369917030000000,  0.369917030000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.604024830000000,  0.111998820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.104024830000000,  0.388001180000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.634225520000000,  0.365774480000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.365774480000000,  0.634225520000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.865774480000000,  0.865774480000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.134225520000000,  0.134225520000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.113935260000000,  0.886064740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.386064740000000,  0.386064740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.130214300000000,  0.621679180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.378320820000000,  0.869785700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.876336220000000,  0.876336220000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.123663780000000,  0.123663780000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.621679180000000,  0.130214300000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.613935260000000,  0.613935260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.878320820000000,  0.630214300000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.369785700000000,  0.121679180000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.623663780000000,  0.376336220000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.376336220000000,  0.623663780000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.630214300000000,  0.878320820000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.869785700000000,  0.378320820000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.886064740000000,  0.113935260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.121679180000000,  0.369785700000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.716124660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.716124660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.775884089999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.130082970000000,  0.869917030000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.130082970000000,  0.869917030000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.130082970000000,  0.869917030000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.630082970000000,  0.630082970000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.630082970000000,  0.630082970000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 6    coordinates: [  0.630082970000000,  0.630082970000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 7    coordinates: [  0.888001180000000,  0.395975170000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.888001180000000,  0.395975170000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.888001180000000,  0.395975170000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 10    coordinates: [  0.895975170000000,  0.611998820000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.895975170000000,  0.611998820000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 12    coordinates: [  0.895975170000000,  0.611998820000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 13    coordinates: [  0.869917030000000,  0.130082970000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.869917030000000,  0.130082970000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.869917030000000,  0.130082970000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 16    coordinates: [  0.388001180000000,  0.104024830000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 17    coordinates: [  0.388001180000000,  0.104024830000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 18    coordinates: [  0.388001180000000,  0.104024830000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 16  - symbol: Li # 19    coordinates: [  0.395975170000000,  0.888001180000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.395975170000000,  0.888001180000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.395975170000000,  0.888001180000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.111998820000000,  0.604024830000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 23    coordinates: [  0.111998820000000,  0.604024830000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 24    coordinates: [  0.111998820000000,  0.604024830000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 22  - symbol: Li # 25    coordinates: [  0.611998820000000,  0.895975170000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.611998820000000,  0.895975170000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.611998820000000,  0.895975170000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.369917030000000,  0.369917030000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.369917030000000,  0.369917030000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 30    coordinates: [  0.369917030000000,  0.369917030000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 31    coordinates: [  0.604024830000000,  0.111998820000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 32    coordinates: [  0.604024830000000,  0.111998820000000,  0.333333333333333 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 33    coordinates: [  0.604024830000000,  0.111998820000000,  0.666666666666667 ]    mass: 6.941000    reduced_to: 31  - symbol: Li # 34    coordinates: [  0.104024830000000,  0.388001180000000,  0.166666666666667 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 35    coordinates: [  0.104024830000000,  0.388001180000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 34  - symbol: Li # 36    coordinates: [  0.104024830000000,  0.388001180000000,  0.833333333333333 ]    mass: 6.941000    reduced_to: 34  - symbol: Bi # 37    coordinates: [  0.634225520000000,  0.365774480000000,  0.166666666666667 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.634225520000000,  0.365774480000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.634225520000000,  0.365774480000000,  0.833333333333333 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.365774480000000,  0.634225520000000,  0.166666666666667 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 41    coordinates: [  0.365774480000000,  0.634225520000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 42    coordinates: [  0.365774480000000,  0.634225520000000,  0.833333333333333 ]    mass: 208.980400    reduced_to: 40  - symbol: Bi # 43    coordinates: [  0.865774480000000,  0.865774480000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.865774480000000,  0.865774480000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 45    coordinates: [  0.865774480000000,  0.865774480000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 46    coordinates: [  0.134225520000000,  0.134225520000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 47    coordinates: [  0.134225520000000,  0.134225520000000,  0.333333333333333 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 48    coordinates: [  0.134225520000000,  0.134225520000000,  0.666666666666667 ]    mass: 208.980400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.113935260000000,  0.886064740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.113935260000000,  0.886064740000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.113935260000000,  0.886064740000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.386064740000000,  0.386064740000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.386064740000000,  0.386064740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.386064740000000,  0.386064740000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.130214300000000,  0.621679180000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.130214300000000,  0.621679180000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.130214300000000,  0.621679180000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.378320820000000,  0.869785700000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.378320820000000,  0.869785700000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.378320820000000,  0.869785700000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.876336220000000,  0.876336220000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.876336220000000,  0.876336220000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.876336220000000,  0.876336220000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.123663780000000,  0.123663780000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.123663780000000,  0.123663780000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 64  - 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