# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b821fa7b-b49a-4c4f-9075-8013f080ea69/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 KSrNb2O6F / Immm (71) / materials id 579086](https://mdr.nims.go.jp/datasets/2b1209a7-2191-4d85-9280-441a5b2a3ce6)

## 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: "Immm"  number: 71  Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.940663045000000,     3.859569595000000,    11.222882165000000 ] # a  - [     1.940663045000000,    -3.859569595000000,    11.222882165000000 ] # b  - [     1.940663045000000,     3.859569595000000,   -11.222882165000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.235989850000000,  0.735989850000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.764010150000000,  0.264010150000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Nb # 5    coordinates: [  0.352667240000000,  0.106358030000000,  0.246309210000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.860048820000000,  0.106358030000000,  0.753690790000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.647332760000000,  0.893641970000000,  0.753690790000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.139951180000000,  0.893641970000000,  0.246309210000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.035980760000000,  0.814390830000000,  0.221589930000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.077029860000000,  0.077029860000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.668717680000000,  0.416429670000000,  0.252288010000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.407199100000000,  0.185609170000000,  0.221589930000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.835858340000000,  0.583570330000000,  0.252288010000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.964019240000000,  0.185609170000000,  0.778410070000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.922970140000000,  0.922970140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.407864160000000,  0.907864160000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.592800900000000,  0.814390830000000,  0.778410070000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.164141660000000,  0.416429670000000,  0.747711990000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.331282320000000,  0.583570330000000,  0.747711990000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.592135840000000,  0.092135840000000,  0.500000000000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.274336710000000,  0.000000000000000,  0.274336710000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.725663290000000,  0.000000000000000,  0.725663290000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.129548123875714,     0.044551835495459 ] # a*  - [     0.257643902318962,     0.000000000000000,     0.044551835495459 ] # b*  - [     0.257643902318962,     0.129548123875714,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.881326090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.719139190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.445764329999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.735989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.764010150000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.235989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.264010150000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.746309210000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.253690790000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.753690790000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.246309210000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.246309210000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.753690790000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.253690790000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.746309210000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.221589930000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.577029860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.752288010000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.721589930000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.252288010000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.278410070000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.922970140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.907864160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.778410070000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.247711990000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.747711990000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.592135840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.721589930000000,  0.314390830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.077029860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.252288010000000,  0.416429670000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.221589930000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.752288010000000,  0.083570330000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.778410070000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.422970140000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.407864160000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.278410070000000,  0.314390830000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.747711990000000,  0.416429670000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.247711990000000,  0.083570330000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.092135840000000 ]    mass: 15.999400    reduced_to: 28  - symbol: F  # 41    coordinates: [  0.500000000000000,  0.774336710000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.000000000000000,  0.725663290000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.000000000000000,  0.274336710000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.225663290000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 42supercell:  lattice:  - [     7.762652180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.719139190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.445764329999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.735989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.735989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.000000000000000,  0.764010150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.764010150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.235989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.235989850000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.264010150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.264010150000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Sr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 13    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 14    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 9  - symbol: Sr # 15    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Sr # 16    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 11  - symbol: Nb # 17    coordinates: [  0.250000000000000,  0.746309210000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.750000000000000,  0.746309210000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.250000000000000,  0.253690790000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.750000000000000,  0.253690790000000,  0.606358030000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.753690790000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.753690790000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.000000000000000,  0.246309210000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.500000000000000,  0.246309210000000,  0.893641970000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.000000000000000,  0.246309210000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.246309210000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.753690790000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.753690790000000,  0.106358030000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 29    coordinates: [  0.250000000000000,  0.253690790000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 30    coordinates: [  0.750000000000000,  0.253690790000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 31    coordinates: [  0.250000000000000,  0.746309210000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 32    coordinates: [  0.750000000000000,  0.746309210000000,  0.393641970000000 ]    mass: 92.906380    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.221589930000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.221589930000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.577029860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.577029860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.752288010000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.752288010000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.721589930000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.721589930000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.252288010000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.252288010000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.278410070000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.278410070000000,  0.685609170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.922970140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.922970140000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.907864160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.907864160000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.778410070000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.778410070000000,  0.814390830000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.250000000000000,  0.247711990000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.750000000000000,  0.247711990000000,  0.916429670000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.747711990000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.747711990000000,  0.583570330000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.000000000000000,  0.592135840000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.000000000000000,  0.592135840000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.721589930000000,  0.314390830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.721589930000000,  0.314390830000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.077029860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.077029860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.252288010000000,  0.416429670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.252288010000000,  0.416429670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.221589930000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.221589930000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.752288010000000,  0.083570330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.752288010000000,  0.083570330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.778410070000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.778410070000000,  0.185609170000000 ]    mass: 15.999400    reduced_to: 43  - 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