# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9f14380-703e-47b8-bf6b-a64dbafa3d70/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 K2Be2PbF8 / R-3m (166) / materials id 7385](https://mdr.nims.go.jp/datasets/327f1232-2ce6-4490-b5e3-91d5d03a39e6)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.711940823333336,     1.565739759999998,     6.867149386666660 ] # a  - [    -2.711940816666664,     1.565739759999998,     6.867149386666660 ] # b  - [    -0.000000006666664,    -3.131479520000001,     6.867149386666660 ] # c  points:  - symbol: Be # 1    coordinates: [  0.401616450000000,  0.401616460000000,  0.401616450000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.598383540000000,  0.598383550000001,  0.598383540000000 ]    mass: 9.012182  - symbol: F  # 3    coordinates: [  0.740942580000000,  0.270150430000000,  0.270150420000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.270150420000000,  0.270150430000000,  0.740942580000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.270150420000000,  0.740942590000000,  0.270150420000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.673042440000000,  0.673042430000000,  0.673042440000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.326957560000000,  0.326957560000001,  0.326957560000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.729849570000000,  0.729849570000001,  0.259057420000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.729849570000000,  0.259057420000001,  0.729849570000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.259057420000000,  0.729849570000001,  0.729849570000000 ]    mass: 18.998403  - symbol: K  # 11    coordinates: [  0.797522860000000,  0.797522850000000,  0.797522860000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.202477150000000,  0.202477150000001,  0.202477150000000 ]    mass: 39.098300  - symbol: Pb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000  reciprocal_lattice: # without 2pi  - [     0.184369804942868,     0.106445956288484,     0.048540276986043 ] # a*  - [    -0.184369804942867,     0.106445957073500,     0.048540276986043 ] # b*  - [     0.000000000000000,    -0.212891913361984,     0.048540276986043 ] # c*unit_cell:  lattice:  - [     5.423881640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.711940810000000,     4.697219280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.601448160000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.068283120000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.265050210000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.401616460000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.598383540000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.734949790000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.931716880000000 ]    mass: 9.012182    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.647194770000000,  0.823597390000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.176402610000000,  0.352805230000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.176402610000000,  0.823597390000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.006375770000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.326957560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.490264050000000,  0.980528100000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.490264050000000,  0.509735950000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.019471900000000,  0.509735950000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.313861440000000,  0.156930720000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.843069280000000,  0.686138560000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.843069280000000,  0.156930720000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.339709100000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.660290900000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.156930720000000,  0.313861440000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.156930720000000,  0.843069280000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.686138560000000,  0.843069280000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 23    coordinates: [  0.980528100000000,  0.490264050000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.509735950000000,  0.019471900000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.509735950000000,  0.490264050000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.673042440000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.993624230000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.823597390000000,  0.647194770000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 29    coordinates: [  0.823597390000000,  0.176402610000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.352805230000000,  0.176402610000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 14  - symbol: K  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.130856190000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.202477150000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.464189520000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.535810480000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.797522850000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.869143810000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Pb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 37supercell:  lattice:  - [     5.423881640000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.711940810000000,     4.697219280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.601448160000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.068283120000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.265050210000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.401616460000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.598383540000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.734949790000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.931716880000000 ]    mass: 9.012182    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.647194770000000,  0.823597390000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.176402610000000,  0.352805230000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.176402610000000,  0.823597390000000,  0.093747810000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.006375770000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.326957560000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.490264050000000,  0.980528100000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.490264050000000,  0.509735950000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.019471900000000,  0.509735950000000,  0.239585520000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.313861440000000,  0.156930720000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 16    coordinates: [  0.843069280000000,  0.686138560000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 17    coordinates: [  0.843069280000000,  0.156930720000000,  0.427081140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 18    coordinates: [  0.333333330000000,  0.666666670000000,  0.339709100000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.660290900000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 20    coordinates: [  0.156930720000000,  0.313861440000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 21    coordinates: [  0.156930720000000,  0.843069280000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 22    coordinates: [  0.686138560000000,  0.843069280000000,  0.572918860000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 23    coordinates: [  0.980528100000000,  0.490264050000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 24    coordinates: [  0.509735950000000,  0.019471900000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 25    coordinates: [  0.509735950000000,  0.490264050000000,  0.760414480000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.673042440000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.993624230000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 28    coordinates: [  0.823597390000000,  0.647194770000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 29    coordinates: [  0.823597390000000,  0.176402610000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 30    coordinates: [  0.352805230000000,  0.176402610000000,  0.906252190000000 ]    mass: 18.998403    reduced_to: 14  - symbol: K  # 31    coordinates: [  0.666666670000000,  0.333333330000000,  0.130856190000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.202477150000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.333333330000000,  0.666666670000000,  0.464189520000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.333333330000000,  0.535810480000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.797522850000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 36    coordinates: [  0.333333330000000,  0.666666670000000,  0.869143810000000 ]    mass: 39.098300    reduced_to: 32  - symbol: Pb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 207.200000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1711128200000000, -0.0027155800000000, -0.0017698600000000 ]  - 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