# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/831c0e06-ecb1-46e5-90da-b0b519959d7f/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 NaCaNb2O6F / Imma (74) / materials id 42255](https://mdr.nims.go.jp/datasets/444c7ed3-9728-4b41-9471-08f0eaeaa7d6)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 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:  - [    -3.677931815000000,     3.728927195000000,     5.236968330000000 ] # a  - [     3.677931815000000,    -3.728927195000000,     5.236968330000000 ] # b  - [     3.677931815000000,     3.728927195000000,    -5.236968330000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: F  # 3    coordinates: [  0.365779150000000,  0.615779150000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.634220850000000,  0.384220850000000,  0.250000000000000 ]    mass: 18.998403  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: O  # 11    coordinates: [  0.318063590000000,  0.678848250000000,  0.243167300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.314338740000000,  0.064338740000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.318063590000000,  0.074896290000000,  0.639215340000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.935680950000000,  0.678848250000000,  0.860784660000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.681936410000000,  0.321151750000000,  0.756832700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.685661260000000,  0.935661260000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.935680950000000,  0.074896290000000,  0.256832700000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.926761850000000,  0.676761850000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.681936410000000,  0.925103710000000,  0.360784660000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.064319050000000,  0.321151750000000,  0.139215340000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.064319050000000,  0.925103710000000,  0.743167300000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.073238150000000,  0.323238150000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.134086822791937,     0.095475085678053 ] # a*  - [     0.135945967774827,     0.000000000000000,     0.095475085678053 ] # b*  - [     0.135945967774827,     0.134086822791937,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.355863630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.457854390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.473936660000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: Ca # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 2  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.750000000000000,  0.615779150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.750000000000000,  0.884220850000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.115779150000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 8    coordinates: [  0.000000000000000,  0.250000000000000,  0.384220850000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Na # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Na # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Nb # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 18    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 20    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.301975980000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.750000000000000,  0.564338740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.698024020000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.301975980000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.698024020000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.935661260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.698024020000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.176761850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.301975980000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.698024020000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.301975980000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.750000000000000,  0.323238150000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.801975980000000,  0.441191320000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.250000000000000,  0.064338740000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.198024020000000,  0.441191320000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.801975980000000,  0.058808680000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.198024020000000,  0.558808680000000,  0.123127730000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.250000000000000,  0.435661260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.198024020000000,  0.058808680000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.250000000000000,  0.676761850000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.801975980000000,  0.558808680000000,  0.123127730000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.198024020000000,  0.941191320000000,  0.123127730000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.801975980000000,  0.941191320000000,  0.123127730000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.250000000000000,  0.823238150000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    14.711727260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.457854390000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.473936660000000 ] # c  points:  - symbol: Ca # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 1  - symbol: Ca # 7    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: Ca # 8    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000    reduced_to: 3  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.750000000000000,  0.615779150000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.615779150000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.884220850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.884220850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.115779150000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.115779150000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.250000000000000,  0.384220850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 16    coordinates: [  0.500000000000000,  0.250000000000000,  0.384220850000000 ]    mass: 18.998403    reduced_to: 11  - symbol: Na # 17    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 18    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 19    coordinates: [  0.125000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 20    coordinates: [  0.625000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 21    coordinates: [  0.125000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 22    coordinates: [  0.625000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 17  - symbol: Na # 23    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Na # 24    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 19  - symbol: Nb # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.375000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.875000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 35    coordinates: [  0.375000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 36    coordinates: [  0.875000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 39    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 40    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.150987990000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.650987990000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.564338740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.564338740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.349012010000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.849012010000000,  0.941191320000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.150987990000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.650987990000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.349012010000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.849012010000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.935661260000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.935661260000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.349012010000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.849012010000000,  0.558808680000000,  0.376872270000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.176761850000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.176761850000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.150987990000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.650987990000000,  0.058808680000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.349012010000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.849012010000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.150987990000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.650987990000000,  0.441191320000000,  0.623127730000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.323238150000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.323238150000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.400987990000000,  0.441191320000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.900987990000000,  0.441191320000000,  0.876872270000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.250000000000000,  0.064338740000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.250000000000000,  0.064338740000000 ]    mass: 15.999400    reduced_to: 43  - 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