# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0817aa7-3786-4c26-947d-67a025787957/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 BiOF / R-3m (166) / materials id 759883](https://mdr.nims.go.jp/datasets/35190e1a-ae79-4ad6-97fa-5f7341654712)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.979053030000002,     1.142606799999999,     6.709985826666660 ] # a  - [    -1.979053029999998,     1.142606799999999,     6.709985826666660 ] # b  - [     0.000000000000002,    -2.285213600000001,     6.709985826666660 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.760288570000000,  0.760288560000000,  0.760288570000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.239711440000000,  0.239711440000001,  0.239711440000000 ]    mass: 208.980400  - symbol: O  # 3    coordinates: [  0.127666410000000,  0.127666410000000,  0.127666410000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.872333600000000,  0.872333590000000,  0.872333600000000 ]    mass: 15.999400  - symbol: F  # 5    coordinates: [  0.377484280000000,  0.377484290000000,  0.377484280000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.622515710000000,  0.622515720000001,  0.622515710000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.252646084981361,     0.145865285124040,     0.049677203789106 ] # a*  - [    -0.252646084981361,     0.145865285124040,     0.049677203789106 ] # b*  - [    -0.000000000000000,    -0.291730570248079,     0.049677203789106 ] # c*unit_cell:  lattice:  - [     3.958106060000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.979053030000000,     3.427820400000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.129957480000002 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.093621900000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.239711440000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.426955230000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.573044770000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.760288560000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.906378100000000 ]    mass: 208.980400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.127666410000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.205666930000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.460999740000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.539000260000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.794333070000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.872333590000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.044150950000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.289182380000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.377484280000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.622515720000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.710817620000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.955849050000000 ]    mass: 18.998403    reduced_to: 14supercell:  lattice:  - [     7.916212120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.958106060000000,     6.855640800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.129957480000002 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.093621900000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.093621900000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.093621900000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.093621900000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.239711440000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.239711440000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.239711440000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.239711440000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.426955230000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.426955230000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.426955230000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.426955230000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.573044770000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.573044770000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.573044770000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.573044770000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.760288560000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.760288560000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.760288560000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.760288560000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.906378100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.906378100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.906378100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.906378100000000 ]    mass: 208.980400    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.127666410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.127666410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.127666410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.127666410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.333333335000000,  0.166666665000000,  0.205666930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.833333335000000,  0.166666665000000,  0.205666930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.333333335000000,  0.666666665000000,  0.205666930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.833333335000000,  0.666666665000000,  0.205666930000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.460999740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.460999740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.460999740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.460999740000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.539000260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.539000260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.539000260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.539000260000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.794333070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.794333070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.794333070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.794333070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.872333590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.872333590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.872333590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.872333590000000 ]    mass: 15.999400    reduced_to: 29  - symbol: F  # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.044150950000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.044150950000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.044150950000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.044150950000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.289182380000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.289182380000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.289182380000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.289182380000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.377484280000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.377484280000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.377484280000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.377484280000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.622515720000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.622515720000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.622515720000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.622515720000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.710817620000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.710817620000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.710817620000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.710817620000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 69    coordinates: [  0.333333335000000,  0.166666665000000,  0.955849050000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 70    coordinates: [  0.833333335000000,  0.166666665000000,  0.955849050000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 71    coordinates: [  0.333333335000000,  0.666666665000000,  0.955849050000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 72    coordinates: [  0.833333335000000,  0.666666665000000,  0.955849050000000 ]    mass: 18.998403    reduced_to: 53born_effective_charge:- # 1 (Bi)  - [  4.637286190000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.637286190000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.789071520000000 ]- # 2 (Bi)  - [  4.637286190000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  4.637286190000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.789071520000000 ]- # 3 (O)  - [ -2.669475570000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.669475570000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.970040140000000 ]- # 4 (O)  - [ -2.669475570000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -2.669475570000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.970040140000000 ]- # 5 (F)  - [ -1.967810620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.967810620000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.819031370000000 ]- # 6 (F)  - [ -1.967810620000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.967810620000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.819031370000000 ]dielectric_constant:  - [  4.981113080000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.981113080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.251478610000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0919930700000000,  0.0002414500000000, -0.0003239400000000 ]  - [   0.0571470900000000, -0.0000333300000000, -0.0000266500000000 ]  - [   0.0011559500000000, -0.0323643200000000, -0.0084215700000000 ]  - [   0.0010709000000000,  0.0323358200000000,  0.0083230700000000 ]  - [   0.0014274500000000,  0.0008825700000000, -0.0198305900000000 ]  - [   0.0013558400000000, -0.0008930800000000,  0.0201275800000000 ]  - [  -0.0010574800000000,  0.0000148000000000,  0.0000887500000000 ]  - [  -0.0001458000000000, -0.0000535000000000,  0.0000045300000000 ]  - [   0.0000090200000000, -0.0004206100000000, -0.0005530300000000 ]  - [   0.0000048000000000,  0.0004258800000000,  0.0004007900000000 ]  - [  -0.0007261100000000, -0.0000018600000000, -0.0000738800000000 ]  - [   0.0007447000000000, -0.0000042000000000, -0.0000757800000000 ]  - [  -0.0000926000000000, -0.0000004300000000,  0.0000682200000000 ]  - [   0.0000910700000000,  0.0000005500000000,  0.0000688400000000 ]  - [  -0.0000015000000000, -0.0000527000000000,  0.0000124900000000 ]  - [   0.0000001700000000,  0.0000532300000000,  0.0001246000000000 ]  - [   0.0000078300000000,  0.0004218100000000,  0.0002413600000000 ]  - [   0.0000058500000000, -0.0004254000000000, -0.0003870700000000 ]  - [   0.0007450300000000,  0.0000020200000000, -0.0000720200000000 ]  - [  -0.0007268700000000,  0.0000008700000000, -0.0000748700000000 ]  - [   0.0003187800000000, -0.0008286900000000,  0.0082620200000000 ]  - [   0.0002834800000000,  0.0008220000000000, -0.0081704700000000 ]  - [  -0.0011284900000000,  0.0000177900000000,  0.0000958300000000 ]  - [   0.0008410600000000, -0.0000044900000000,  0.0000640900000000 ]  - [   0.0025413700000000, -0.0036951800000000, -0.0008095100000000 ]  - [   0.0037123000000000,  0.0031410500000000,  0.0009577800000000 ]  - [   0.0007014200000000, -0.0000284000000000, -0.0001067400000000 ]  - [   0.0090498600000000,  0.0000807000000000, -0.0000622100000000 ]  - [   0.0149534700000000, -0.0000026600000000,  0.0000770900000000 ]  - [  -0.0068120400000000,  0.0000198200000000,  0.0000710900000000 ]  - [   0.0008297800000000,  0.0044414300000000, -0.0023165600000000 ]  - [   0.0008975000000000, -0.0044221000000000,  0.0024922700000000 ]  - [   0.0002038900000000, -0.0000007900000000, -0.0000969500000000 ]  - [  -0.0002088600000000,  0.0000012300000000, -0.0000974100000000 ]  - [  -0.0000025300000000,  0.0001209400000000, -0.0000371400000000 ]  - [   0.0000016300000000, -0.0001206300000000, -0.0001570300000000 ]  - [  -0.0000004900000000, -0.0000195800000000,  0.0002181400000000 ]  - [  -0.0000000900000000,  0.0000200500000000, -0.0000173900000000 ]  - [  -0.0000346000000000, -0.0000002900000000,  0.0000997500000000 ]  - [   0.0000345300000000, -0.0000005400000000,  0.0001031400000000 ]  - [  -0.0000203800000000,  0.0001648800000000, -0.0020831200000000 ]  - [  -0.0000196700000000, -0.0001652000000000,  0.0019008700000000 ]  - 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