# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/807b3d52-acea-4829-82d0-081bf6a51370/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 KNbO3 / Pm-3m (221) / materials id 935811](https://mdr.nims.go.jp/datasets/e79cc7fa-8dce-4746-8b6f-765e961b4a9e)

## 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: "Pm-3m"  number: 221  Hall_symbol: "-P 4 2 3"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.025405720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.025405720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.025405720000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.248422164014811,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.248422164014811,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.248422164014811 ] # c*unit_cell:  lattice:  - [     4.025405720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.025405720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.025405720000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    12.076217160000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.076217160000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.076217160000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 1  - 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