# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75ac68ae-7b56-43d4-b014-eda7b6fff715/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 KBO2 / R-3c (167) / materials id 3919](https://mdr.nims.go.jp/datasets/6b6ad468-6155-43de-a209-396c0f9aba8a)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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,   2 ]primitive_cell:  lattice:  - [     6.402583286666673,     3.696533183333330,     2.447294793333331 ] # a  - [    -6.402583283333327,     3.696533183333330,     2.447294793333331 ] # b  - [    -0.000000003333328,    -7.393066366666670,     2.447294793333331 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.363162000000001,  0.136838000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.636838000000002,  0.863162000000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.636838000000000,  0.863162010000001,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.863162000000000,  0.750000000000000,  0.636837990000000 ]    mass: 10.811000  - symbol: B  # 5    coordinates: [  0.363162000000000,  0.136837990000002,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.136838000000000,  0.250000000000003,  0.363162010000000 ]    mass: 10.811000  - symbol: O  # 7    coordinates: [  0.358346880000000,  0.249999990000002,  0.141653120000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.141653120000000,  0.358346890000003,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.858346880000002,  0.641653120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.250000000000000,  0.141653120000001,  0.358346880000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.641653120000000,  0.750000010000001,  0.858346880000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.858346880000000,  0.641653110000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.033555990000000,  0.250000000000003,  0.466444020000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.466444010000000,  0.033555980000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.466444010000001,  0.033555990000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.966444010000000,  0.750000000000000,  0.533555980000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.533555990000000,  0.966444020000001,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.533555990000002,  0.966444010000000 ]    mass: 15.999400  - symbol: K  # 19    coordinates: [  0.750000000000000,  0.310354800000002,  0.189645200000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.310354800000000,  0.189645210000001,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.189645200000000,  0.750000000000000,  0.310354790000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.250000000000000,  0.689645200000001,  0.810354800000000 ]    mass: 39.098300  - symbol: K  # 23    coordinates: [  0.689645200000000,  0.810354790000002,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 24    coordinates: [  0.810354800000000,  0.250000000000003,  0.689645210000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.078093478482568,     0.045087290785855,     0.136204814492053 ] # a*  - [    -0.078093478482568,     0.045087290856275,     0.136204814492053 ] # b*  - [     0.000000000000000,    -0.090174581642130,     0.136204814492053 ] # c*unit_cell:  lattice:  - [    12.805166570000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.402583280000000,    11.089599550000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.341884380000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.113162000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.886838000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.220171330000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.779828670000000,  0.446495340000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.779828670000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.220171330000000,  0.553504660000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 7    coordinates: [  0.666666670000000,  0.446495340000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.666666670000000,  0.220171330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 9    coordinates: [  0.886838000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 10    coordinates: [  0.446495340000000,  0.779828670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 11    coordinates: [  0.446495340000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 12    coordinates: [  0.886838000000000,  0.886838000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: B  # 13    coordinates: [  0.333333330000000,  0.779828670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.333333330000000,  0.553504660000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 15    coordinates: [  0.553504660000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.113162000000000,  0.113162000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 17    coordinates: [  0.113162000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.553504660000000,  0.220171330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.775013550000000,  0.441680210000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.224986450000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.108346880000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.891653120000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.224986450000000,  0.558319790000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.775013550000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.116889320000000,  0.450222650000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.883110680000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.216444010000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.883110680000000,  0.549777350000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.116889320000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.783555990000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.441680210000000,  0.775013550000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.891653120000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.666666670000000,  0.441680210000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.666666670000000,  0.224986450000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.891653120000000,  0.891653120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.441680210000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.783555990000000,  0.783555990000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.549777350000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.666666670000000,  0.549777350000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.549777350000000,  0.883110680000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.783555990000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.666666670000000,  0.116889320000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.108346880000000,  0.108346880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.558319790000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.333333330000000,  0.775013550000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.333333330000000,  0.558319790000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.558319790000000,  0.224986450000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.108346880000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.450222650000000,  0.116889320000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.216444010000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.333333330000000,  0.883110680000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.216444010000000,  0.216444010000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.450222650000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.333333330000000,  0.450222650000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 30  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.560354800000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.893688130000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.106311870000000,  0.772978540000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.439645200000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.106311870000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.893688130000000,  0.227021460000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.666666670000000,  0.893688130000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.560354800000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 63    coordinates: [  0.772978540000000,  0.106311870000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 64    coordinates: [  0.666666670000000,  0.772978540000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 65    coordinates: [  0.772978540000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 66    coordinates: [  0.560354800000000,  0.560354800000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 67    coordinates: [  0.333333330000000,  0.227021460000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.227021460000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 69    coordinates: [  0.439645200000000,  0.439645200000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 70    coordinates: [  0.333333330000000,  0.106311870000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 71    coordinates: [  0.439645200000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 72    coordinates: [  0.227021460000000,  0.893688130000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 60supercell:  lattice:  - [    12.805166570000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.402583280000000,    11.089599550000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.683768760000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.113162000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.000000000000000,  0.113162000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.886838000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.000000000000000,  0.886838000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.220171330000000,  0.666666670000000,  0.208333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.220171330000000,  0.666666670000000,  0.708333335000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.779828670000000,  0.446495340000000,  0.041666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.779828670000000,  0.446495340000000,  0.541666665000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.779828670000000,  0.333333330000000,  0.291666665000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.779828670000000,  0.333333330000000,  0.791666665000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.220171330000000,  0.553504660000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.220171330000000,  0.553504660000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 13    coordinates: [  0.666666670000000,  0.446495340000000,  0.291666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 14    coordinates: [  0.666666670000000,  0.446495340000000,  0.791666665000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 15    coordinates: [  0.666666670000000,  0.220171330000000,  0.041666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 16    coordinates: [  0.666666670000000,  0.220171330000000,  0.541666665000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 17    coordinates: [  0.886838000000000,  0.000000000000000,  0.375000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 18    coordinates: [  0.886838000000000,  0.000000000000000,  0.875000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 19    coordinates: [  0.446495340000000,  0.779828670000000,  0.208333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 20    coordinates: [  0.446495340000000,  0.779828670000000,  0.708333335000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 21    coordinates: [  0.446495340000000,  0.666666670000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 22    coordinates: [  0.446495340000000,  0.666666670000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 23    coordinates: [  0.886838000000000,  0.886838000000000,  0.125000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 24    coordinates: [  0.886838000000000,  0.886838000000000,  0.625000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 25    coordinates: [  0.333333330000000,  0.779828670000000,  0.458333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 26    coordinates: [  0.333333330000000,  0.779828670000000,  0.958333335000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 27    coordinates: [  0.333333330000000,  0.553504660000000,  0.208333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 28    coordinates: [  0.333333330000000,  0.553504660000000,  0.708333335000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 29    coordinates: [  0.553504660000000,  0.333333330000000,  0.041666665000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 30    coordinates: [  0.553504660000000,  0.333333330000000,  0.541666665000000 ]    mass: 10.811000    reduced_to: 5  - 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