# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/30f91dae-980a-41db-a5e3-88b32c1e63e9/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 NbO2F / Imma (74) / materials id 673845](https://mdr.nims.go.jp/datasets/b481ffc5-c44b-4138-b6a9-9164bef035c2)

## 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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.846119370000000,     8.516145545000001,     2.854460455000000 ] # a  - [     3.846119370000000,    -8.516145545000001,     2.854460455000000 ] # b  - [     3.846119370000000,     8.516145545000001,    -2.854460455000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.852898860000000,  0.270243160000000,  0.582655700000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.812412540000000,  0.729756840000000,  0.082655700000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.187587460000000,  0.270243160000000,  0.917344300000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.147101140000000,  0.729756840000000,  0.417344300000000 ]    mass: 92.906380  - symbol: Nb # 5    coordinates: [  0.432041920000000,  0.182041920000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.567958080000000,  0.817958080000000,  0.750000000000000 ]    mass: 92.906380  - symbol: O  # 7    coordinates: [  0.829513510000000,  0.000000000000000,  0.329513510000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.829513510000000,  0.500000000000000,  0.829513510000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.170486490000000,  0.000000000000000,  0.670486490000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.306682870000000,  0.973235580000000,  0.333447290000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.170486490000000,  0.500000000000000,  0.170486490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.860211710000000,  0.026764420000000,  0.833447290000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.693317130000000,  0.026764420000000,  0.666552710000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.139788290000000,  0.973235580000000,  0.166552710000000 ]    mass: 15.999400  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.819131440000000,  0.484002110000000,  0.335129330000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.351127220000000,  0.515997890000000,  0.835129330000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.180868560000000,  0.515997890000000,  0.664870670000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.648872780000000,  0.484002110000000,  0.164870670000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.058712007369761,     0.175164451525043 ] # a*  - [     0.130001165304446,     0.000000000000000,     0.175164451525043 ] # b*  - [     0.130001165304446,     0.058712007369761,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.692238740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.032291090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.708920910000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.500000000000000,  0.082655700000000,  0.770243160000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.000000000000000,  0.082655700000000,  0.729756840000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.917344300000000,  0.270243160000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.500000000000000,  0.917344300000000,  0.229756840000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.500000000000000,  0.750000000000000,  0.682041920000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.817958080000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.000000000000000,  0.582655700000000,  0.270243160000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 8    coordinates: [  0.500000000000000,  0.582655700000000,  0.229756840000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.417344300000000,  0.770243160000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 10    coordinates: [  0.000000000000000,  0.417344300000000,  0.729756840000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.250000000000000,  0.182041920000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.250000000000000,  0.317958080000000 ]    mass: 92.906380    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.079513510000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.079513510000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.920486490000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.833447290000000,  0.473235580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.920486490000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.833447290000000,  0.026764420000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.666552710000000,  0.026764420000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.666552710000000,  0.473235580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.750000000000000,  0.579513510000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.579513510000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.420486490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.333447290000000,  0.973235580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.750000000000000,  0.420486490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.333447290000000,  0.526764420000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.166552710000000,  0.526764420000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.166552710000000,  0.973235580000000 ]    mass: 15.999400    reduced_to: 24  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.835129330000000,  0.984002110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.000000000000000,  0.835129330000000,  0.515997890000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.000000000000000,  0.664870670000000,  0.515997890000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.664870670000000,  0.984002110000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 45    coordinates: [  0.000000000000000,  0.335129330000000,  0.484002110000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.335129330000000,  0.015997890000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 47    coordinates: [  0.500000000000000,  0.164870670000000,  0.015997890000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.000000000000000,  0.164870670000000,  0.484002110000000 ]    mass: 18.998403    reduced_to: 42supercell:  lattice:  - [     7.692238740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.032291090000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.417841820000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.500000000000000,  0.082655700000000,  0.385121580000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.082655700000000,  0.885121580000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.000000000000000,  0.082655700000000,  0.364878420000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.000000000000000,  0.082655700000000,  0.864878420000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 5    coordinates: [  0.000000000000000,  0.917344300000000,  0.135121580000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.000000000000000,  0.917344300000000,  0.635121580000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 7    coordinates: [  0.500000000000000,  0.917344300000000,  0.114878420000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.500000000000000,  0.917344300000000,  0.614878420000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.750000000000000,  0.341020960000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.841020960000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.408979040000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.000000000000000,  0.750000000000000,  0.908979040000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.582655700000000,  0.135121580000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.582655700000000,  0.635121580000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.582655700000000,  0.114878420000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.582655700000000,  0.614878420000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 17    coordinates: [  0.500000000000000,  0.417344300000000,  0.385121580000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 18    coordinates: [  0.500000000000000,  0.417344300000000,  0.885121580000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 19    coordinates: [  0.000000000000000,  0.417344300000000,  0.364878420000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 20    coordinates: [  0.000000000000000,  0.417344300000000,  0.864878420000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.091020960000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 22    coordinates: [  0.000000000000000,  0.250000000000000,  0.591020960000000 ]    mass: 92.906380    reduced_to: 9  - 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symbol: O  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.833447290000000,  0.013382210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.833447290000000,  0.513382210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666552710000000,  0.013382210000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.666552710000000,  0.513382210000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 45  - 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