# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ab0dc15-814e-408b-bbee-99fe2bca350b/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 Bi6O5F8 / P2_1/c (14) / materials id 760370](https://mdr.nims.go.jp/datasets/a9ee00ad-beb5-4b11-b5a2-687051883de5)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.818135440000000,     0.000000000000000,    -0.002372580000000 ] # a  - [     0.000000000000000,     5.648289210000000,     0.000000000000000 ] # b  - [    -0.102028050000000,     0.000000000000000,    33.854250530000002 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.279833640000000,  0.252235260000000,  0.000385250000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.279833640000000,  0.247764740000000,  0.500385250000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.272329000000000,  0.713613340000000,  0.250750750000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.272329000000000,  0.786386660000000,  0.750750750000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.284213440000000,  0.269105380000000,  0.334615360000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.292888800000000,  0.204324790000000,  0.665592440000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.284213440000000,  0.230894620000000,  0.834615360000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.292888800000000,  0.295675210000000,  0.165592440000000 ]    mass: 208.980400  - symbol: Bi # 9    coordinates: [  0.291559250000000,  0.730054640000000,  0.082494890000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.290685020000000,  0.721601650000000,  0.416768100000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.291559250000000,  0.769945360000000,  0.582494890000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.290685020000000,  0.778398350000000,  0.916768100000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.709314980000000,  0.221601650000000,  0.083231900000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.708440750000000,  0.269945360000000,  0.917505110000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.709314980000000,  0.278398350000000,  0.583231900000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.708440750000000,  0.230054640000000,  0.417505110000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.715786560000000,  0.769105380000000,  0.165384640000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.707111200000000,  0.704324790000000,  0.834407560000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.715786560000000,  0.730894620000000,  0.665384640000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.707111200000000,  0.795675210000000,  0.334407560000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.727671000000000,  0.286386660000000,  0.749249250000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.727671000000000,  0.213613340000000,  0.249249250000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.720166360000000,  0.752235260000000,  0.499614750000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.720166360000000,  0.747764740000000,  0.999614750000000 ]    mass: 208.980400  - symbol: O  # 25    coordinates: [  0.478328440000000,  0.992183300000000,  0.288858260000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.478328440000000,  0.507816700000000,  0.788858260000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.477646750000000,  0.489307020000000,  0.873509810000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.484493040000000,  0.487378140000000,  0.627908520000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.477646750000000,  0.010692980000000,  0.373509810000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.484493040000000,  0.012621860000000,  0.127908520000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.493181740000000,  0.511992020000000,  0.542120330000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.493181740000000,  0.988007980000000,  0.042120330000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.490821330000000,  0.986034120000000,  0.457547080000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.490821330000000,  0.513965880000000,  0.957547080000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.509178670000000,  0.013965880000000,  0.542452920000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.506818260000000,  0.488007980000000,  0.457879670000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.509178670000000,  0.486034120000000,  0.042452920000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.506818260000000,  0.011992020000000,  0.957879670000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.515506960000000,  0.987378140000000,  0.872091480000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.522353250000000,  0.989307020000000,  0.626490190000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.515506960000000,  0.512621860000000,  0.372091480000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.522353250000000,  0.510692980000000,  0.126490190000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.521671560000000,  0.492183300000000,  0.211141740000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.521671560000000,  0.007816700000000,  0.711141740000000 ]    mass: 15.999400  - symbol: F  # 45    coordinates: [  0.036912580000000,  0.558434500000000,  0.036119260000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.020373030000000,  0.553722780000000,  0.462164910000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.036912580000000,  0.941565500000000,  0.536119260000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.020373030000000,  0.946277220000000,  0.962164910000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.089863970000000,  0.373534230000000,  0.108866520000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.095272960000000,  0.354217470000000,  0.391780630000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.089863970000000,  0.126465770000000,  0.608866520000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.095272960000000,  0.145782530000000,  0.891780630000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.122789280000000,  0.668901980000000,  0.179212020000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.133524630000000,  0.662036830000000,  0.316689920000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.133524630000000,  0.837963170000000,  0.816689920000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.122789280000000,  0.831098020000000,  0.679212020000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.126102080000000,  0.330881730000000,  0.253146660000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.126102080000000,  0.169118270000000,  0.753146660000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.465494390000000,  0.506158630000000,  0.709369010000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.465494390000000,  0.993841370000000,  0.209369010000000 ]    mass: 18.998403  - symbol: F  # 61    coordinates: [  0.534505610000000,  0.493841370000000,  0.290630990000000 ]    mass: 18.998403  - symbol: F  # 62    coordinates: [  0.534505610000000,  0.006158630000000,  0.790630990000000 ]    mass: 18.998403  - symbol: F  # 63    coordinates: [  0.873897920000000,  0.669118270000000,  0.746853340000000 ]    mass: 18.998403  - symbol: F  # 64    coordinates: [  0.873897920000000,  0.830881730000000,  0.246853340000000 ]    mass: 18.998403  - symbol: F  # 65    coordinates: [  0.866475370000000,  0.162036830000000,  0.183310080000000 ]    mass: 18.998403  - symbol: F  # 66    coordinates: [  0.877210720000000,  0.331098020000000,  0.820787980000000 ]    mass: 18.998403  - symbol: F  # 67    coordinates: [  0.877210720000000,  0.168901980000000,  0.320787980000000 ]    mass: 18.998403  - symbol: F  # 68    coordinates: [  0.866475370000000,  0.337963170000000,  0.683310080000000 ]    mass: 18.998403  - symbol: F  # 69    coordinates: [  0.904727040000000,  0.645782530000000,  0.608219370000000 ]    mass: 18.998403  - symbol: F  # 70    coordinates: [  0.904727040000000,  0.854217470000000,  0.108219370000000 ]    mass: 18.998403  - symbol: F  # 71    coordinates: [  0.910136030000000,  0.626465770000000,  0.891133480000000 ]    mass: 18.998403  - symbol: F  # 72    coordinates: [  0.910136030000000,  0.873534230000000,  0.391133480000000 ]    mass: 18.998403  - symbol: F  # 73    coordinates: [  0.979626970000000,  0.053722780000000,  0.037835090000000 ]    mass: 18.998403  - symbol: F  # 74    coordinates: [  0.963087420000000,  0.058434500000000,  0.463880740000000 ]    mass: 18.998403  - symbol: F  # 75    coordinates: [  0.979626970000000,  0.446277220000000,  0.537835090000000 ]    mass: 18.998403  - symbol: F  # 76    coordinates: [  0.963087420000000,  0.441565500000000,  0.963880740000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.171876581301717,     0.000000000000000,     0.000517992044022 ] # a*  - [     0.000000000000000,     0.177044758655338,     0.000000000000000 ] # b*  - [     0.000012045487136,     0.000000000000000,     0.029538424668164 ] # c*unit_cell:  lattice:  - [     5.818135440000000,     0.000000000000000,    -0.002372580000000 ] # a  - [     0.000000000000000,     5.648289210000000,     0.000000000000000 ] # b  - [    -0.102028050000000,     0.000000000000000,    33.854250530000002 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.279833640000000,  0.252235260000000,  0.000385250000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.279833640000000,  0.247764740000000,  0.500385250000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.272329000000000,  0.713613340000000,  0.250750750000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.272329000000000,  0.786386660000000,  0.750750750000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.284213440000000,  0.269105380000000,  0.334615360000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.292888800000000,  0.204324790000000,  0.665592440000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.284213440000000,  0.230894620000000,  0.834615360000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.292888800000000,  0.295675210000000,  0.165592440000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.291559250000000,  0.730054640000000,  0.082494890000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.290685020000000,  0.721601650000000,  0.416768100000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.291559250000000,  0.769945360000000,  0.582494890000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.290685020000000,  0.778398350000000,  0.916768100000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.709314980000000,  0.221601650000000,  0.083231900000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.708440750000000,  0.269945360000000,  0.917505110000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.709314980000000,  0.278398350000000,  0.583231900000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.708440750000000,  0.230054640000000,  0.417505110000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.715786560000000,  0.769105380000000,  0.165384640000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.707111200000000,  0.704324790000000,  0.834407560000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.715786560000000,  0.730894620000000,  0.665384640000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.707111200000000,  0.795675210000000,  0.334407560000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.727671000000000,  0.286386660000000,  0.749249250000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.727671000000000,  0.213613340000000,  0.249249250000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.720166360000000,  0.752235260000000,  0.499614750000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.720166360000000,  0.747764740000000,  0.999614750000000 ]    mass: 208.980400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.478328440000000,  0.992183300000000,  0.288858260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.478328440000000,  0.507816700000000,  0.788858260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.477646750000000,  0.489307020000000,  0.873509810000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.484493040000000,  0.487378140000000,  0.627908520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.477646750000000,  0.010692980000000,  0.373509810000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.484493040000000,  0.012621860000000,  0.127908520000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.493181740000000,  0.511992020000000,  0.542120330000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.493181740000000,  0.988007980000000,  0.042120330000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.490821330000000,  0.986034120000000,  0.457547080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.490821330000000,  0.513965880000000,  0.957547080000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.509178670000000,  0.013965880000000,  0.542452920000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.506818260000000,  0.488007980000000,  0.457879670000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.509178670000000,  0.486034120000000,  0.042452920000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.506818260000000,  0.011992020000000,  0.957879670000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.515506960000000,  0.987378140000000,  0.872091480000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.522353250000000,  0.989307020000000,  0.626490190000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.515506960000000,  0.512621860000000,  0.372091480000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.522353250000000,  0.510692980000000,  0.126490190000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.521671560000000,  0.492183300000000,  0.211141740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.521671560000000,  0.007816700000000,  0.711141740000000 ]    mass: 15.999400    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.036912580000000,  0.558434500000000,  0.036119260000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.020373030000000,  0.553722780000000,  0.462164910000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.036912580000000,  0.941565500000000,  0.536119260000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.020373030000000,  0.946277220000000,  0.962164910000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.089863970000000,  0.373534230000000,  0.108866520000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.095272960000000,  0.354217470000000,  0.391780630000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.089863970000000,  0.126465770000000,  0.608866520000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.095272960000000,  0.145782530000000,  0.891780630000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.122789280000000,  0.668901980000000,  0.179212020000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.133524630000000,  0.662036830000000,  0.316689920000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.133524630000000,  0.837963170000000,  0.816689920000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.122789280000000,  0.831098020000000,  0.679212020000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.126102080000000,  0.330881730000000,  0.253146660000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.126102080000000,  0.169118270000000,  0.753146660000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.465494390000000,  0.506158630000000,  0.709369010000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.465494390000000,  0.993841370000000,  0.209369010000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 61    coordinates: [  0.534505610000000,  0.493841370000000,  0.290630990000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.534505610000000,  0.006158630000000,  0.790630990000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 63    coordinates: [  0.873897920000000,  0.669118270000000,  0.746853340000000 ]    mass: 18.998403    reduced_to: 63  - symbol: F  # 64    coordinates: [  0.873897920000000,  0.830881730000000,  0.246853340000000 ]    mass: 18.998403    reduced_to: 64  - symbol: F  # 65    coordinates: [  0.866475370000000,  0.162036830000000,  0.183310080000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.877210720000000,  0.331098020000000,  0.820787980000000 ]    mass: 18.998403    reduced_to: 66  - symbol: F  # 67    coordinates: [  0.877210720000000,  0.168901980000000,  0.320787980000000 ]    mass: 18.998403    reduced_to: 67  - symbol: F  # 68    coordinates: [  0.866475370000000,  0.337963170000000,  0.683310080000000 ]    mass: 18.998403    reduced_to: 68  - symbol: F  # 69    coordinates: [  0.904727040000000,  0.645782530000000,  0.608219370000000 ]    mass: 18.998403    reduced_to: 69  - symbol: F  # 70    coordinates: [  0.904727040000000,  0.854217470000000,  0.108219370000000 ]    mass: 18.998403    reduced_to: 70  - symbol: F  # 71    coordinates: [  0.910136030000000,  0.626465770000000,  0.891133480000000 ]    mass: 18.998403    reduced_to: 71  - symbol: F  # 72    coordinates: [  0.910136030000000,  0.873534230000000,  0.391133480000000 ]    mass: 18.998403    reduced_to: 72  - symbol: F  # 73    coordinates: [  0.979626970000000,  0.053722780000000,  0.037835090000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.963087420000000,  0.058434500000000,  0.463880740000000 ]    mass: 18.998403    reduced_to: 74  - symbol: F  # 75    coordinates: [  0.979626970000000,  0.446277220000000,  0.537835090000000 ]    mass: 18.998403    reduced_to: 75  - symbol: F  # 76    coordinates: [  0.963087420000000,  0.441565500000000,  0.963880740000000 ]    mass: 18.998403    reduced_to: 76supercell:  lattice:  - 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