# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7366a5d8-cc3c-49da-860c-5f6a9aa1d0bb/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 K2Ga2B2O7 / P321 (150) / materials id 561525](https://mdr.nims.go.jp/datasets/49bcec36-da1b-4c2f-9327-aed3e38b2ace)

## 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,   1 ]primitive_cell:  lattice:  - [     8.600453829999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.300226920000000,     7.448211520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.772551569999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.678190300000000,  0.678190300000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.349957640000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.321809700000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.349957640000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.650042360000000,  0.650042360000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.321809700000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.814238540000000 ]    mass: 69.723000  - symbol: Ga # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.774725340000000 ]    mass: 69.723000  - symbol: Ga # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.225274660000000 ]    mass: 69.723000  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.704572020000000 ]    mass: 69.723000  - symbol: Ga # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.185761460000000 ]    mass: 69.723000  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.295427980000000 ]    mass: 69.723000  - symbol: B  # 13    coordinates: [  0.999954510000000,  0.665087110000000,  0.256581840000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.000045490000000,  0.665132600000000,  0.743418160000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.334867400000000,  0.334912890000000,  0.743418160000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.334912890000000,  0.334867400000000,  0.256581840000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.665132600000000,  0.000045490000000,  0.256581840000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.665087110000000,  0.999954510000000,  0.743418160000000 ]    mass: 10.811000  - symbol: O  # 19    coordinates: [  0.179976690000000,  0.743417300000000,  0.706131260000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.256582700000000,  0.436559400000000,  0.706131260000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.102175580000000,  0.582404600000000,  0.253262980000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.743417300000000,  0.179976690000000,  0.293868740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.154100050000000,  0.229785300000000,  0.224880090000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.582404600000000,  0.102175580000000,  0.746737020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.417595400000000,  0.519770990000000,  0.253262980000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.075685270000000,  0.845899950000000,  0.224880090000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.229785300000000,  0.154100050000000,  0.775119910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.436559400000000,  0.256582700000000,  0.293868740000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.480229010000000,  0.897824420000000,  0.253262980000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.770214700000000,  0.924314730000000,  0.224880090000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.563440600000000,  0.820023310000000,  0.706131260000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.845899950000000,  0.075685270000000,  0.775119910000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.980117460000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.519770990000000,  0.417595400000000,  0.746737020000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.924314730000000,  0.770214700000000,  0.775119910000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.019882540000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.820023310000000,  0.563440600000000,  0.293868740000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.897824420000000,  0.480229010000000,  0.746737020000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.116272933936557,     0.067130209613242,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.134260419070376,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.113991920368956 ] # c*unit_cell:  lattice:  - [     8.600453829999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.300226920000000,     7.448211520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.772551569999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.678190300000000,  0.678190300000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.349957640000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.321809700000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.349957640000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.650042360000000,  0.650042360000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.321809700000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.814238540000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.774725340000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.225274660000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.704572020000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.185761460000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.295427980000000 ]    mass: 69.723000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.999954510000000,  0.665087110000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.000045490000000,  0.665132600000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.334867400000000,  0.334912890000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.334912890000000,  0.334867400000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.665132600000000,  0.000045490000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.665087110000000,  0.999954510000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.179976690000000,  0.743417300000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.256582700000000,  0.436559400000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.102175580000000,  0.582404600000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.743417300000000,  0.179976690000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.154100050000000,  0.229785300000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.582404600000000,  0.102175580000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.417595400000000,  0.519770990000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.075685270000000,  0.845899950000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.229785300000000,  0.154100050000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.436559400000000,  0.256582700000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.480229010000000,  0.897824420000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.770214700000000,  0.924314730000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.563440600000000,  0.820023310000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.845899950000000,  0.075685270000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.980117460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.519770990000000,  0.417595400000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.924314730000000,  0.770214700000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.019882540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.820023310000000,  0.563440600000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.897824420000000,  0.480229010000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 39supercell:  lattice:  - [     8.600453829999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.300226920000000,     7.448211520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.772551569999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.678190300000000,  0.678190300000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.349957640000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.321809700000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.349957640000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.650042360000000,  0.650042360000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.321809700000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Ga # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.814238540000000 ]    mass: 69.723000    reduced_to: 7  - symbol: Ga # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.774725340000000 ]    mass: 69.723000    reduced_to: 8  - symbol: Ga # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.225274660000000 ]    mass: 69.723000    reduced_to: 9  - symbol: Ga # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.704572020000000 ]    mass: 69.723000    reduced_to: 10  - symbol: Ga # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.185761460000000 ]    mass: 69.723000    reduced_to: 11  - symbol: Ga # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.295427980000000 ]    mass: 69.723000    reduced_to: 12  - symbol: B  # 13    coordinates: [  0.999954510000000,  0.665087110000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 13  - symbol: B  # 14    coordinates: [  0.000045490000000,  0.665132600000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 14  - symbol: B  # 15    coordinates: [  0.334867400000000,  0.334912890000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 15  - symbol: B  # 16    coordinates: [  0.334912890000000,  0.334867400000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 16  - symbol: B  # 17    coordinates: [  0.665132600000000,  0.000045490000000,  0.256581840000000 ]    mass: 10.811000    reduced_to: 17  - symbol: B  # 18    coordinates: [  0.665087110000000,  0.999954510000000,  0.743418160000000 ]    mass: 10.811000    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.179976690000000,  0.743417300000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.256582700000000,  0.436559400000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.102175580000000,  0.582404600000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.743417300000000,  0.179976690000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.154100050000000,  0.229785300000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.582404600000000,  0.102175580000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.417595400000000,  0.519770990000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.075685270000000,  0.845899950000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.229785300000000,  0.154100050000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.436559400000000,  0.256582700000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.480229010000000,  0.897824420000000,  0.253262980000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.770214700000000,  0.924314730000000,  0.224880090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.563440600000000,  0.820023310000000,  0.706131260000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.845899950000000,  0.075685270000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333330000000,  0.666666670000000,  0.980117460000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.519770990000000,  0.417595400000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.924314730000000,  0.770214700000000,  0.775119910000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.019882540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.820023310000000,  0.563440600000000,  0.293868740000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.897824420000000,  0.480229010000000,  0.746737020000000 ]    mass: 15.999400    reduced_to: 39displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0236116500000000,  0.0012900100000000,  0.0094945200000000 ]  - [   0.0005325000000000,  0.0000831200000000, -0.0000311100000000 ]  - [   0.0017123200000000,  0.0000636700000000,  0.0000341700000000 ]  - [   0.0004715600000000, -0.0001006800000000, -0.0000863900000000 ]  - [  -0.0012296400000000, -0.0000171900000000, -0.0001675300000000 ]  - [   0.0010038300000000,  0.0003449800000000,  0.0001261700000000 ]  - [  -0.0009325500000000, -0.0056222000000000, -0.0042133100000000 ]  - [   0.0064971900000000,  0.0001600500000000,  0.0063562000000000 ]  - [  -0.0005980900000000, -0.0042267400000000,  0.0032758600000000 ]  - [  -0.0009967400000000,  0.0039308400000000, -0.0018366000000000 ]  - [   0.0098268300000000,  0.0004429100000000, -0.0068911700000000 ]  - [  -0.0018665500000000,  0.0029287100000000,  0.0011069500000000 ]  - [   0.0042820100000000, -0.0020412100000000,  0.0017072400000000 ]  - [   0.0064240100000000,  0.0001275300000000, -0.0025721300000000 ]  - [  -0.0019947500000000,  0.0026670700000000,  0.0010131300000000 ]  - [   0.0001220700000000,  0.0043953700000000, -0.0011711200000000 ]  - [  -0.0015519700000000, -0.0021951500000000, -0.0016870700000000 ]  - [  -0.0002559600000000, -0.0047856600000000,  0.0007813900000000 ]  - [  -0.0032813400000000, -0.0000127600000000, -0.0000611000000000 ]  - [  -0.0001772400000000, -0.0011799600000000, -0.0007711700000000 ]  - [  -0.0028993200000000,  0.0000547000000000,  0.0008215800000000 ]  - [  -0.0000695100000000,  0.0023626700000000, -0.0002915600000000 ]  - 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