# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/722e5a14-1dd5-4437-ad72-518818913fe9/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 LiNbO2 / P6_3/mmc (194) / materials id 3924](https://mdr.nims.go.jp/datasets/1ba30bec-a79a-4b91-8d64-e7fab7ac2af5)

## 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: "P6_3/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.907470270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.453735140000000,     2.517943120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.421520030000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.122307250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.377692750000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.622307250000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.877692750000000 ]    mass: 15.999400  - symbol: Nb # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.343941608042651,     0.198574780243530,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.397149559121097,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095955292233891 ] # c*unit_cell:  lattice:  - [     2.907470270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.453735140000000,     2.517943120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.421520030000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.877692750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 8supercell:  lattice:  - [    11.629881080000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.814940560000000,    10.071772480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.421520030000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.083333332500000,  0.166666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.333333332500000,  0.166666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.583333332500000,  0.166666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.833333332500000,  0.166666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.083333332500000,  0.416666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.333333332500000,  0.416666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.583333332500000,  0.416666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.833333332500000,  0.416666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.083333332500000,  0.666666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.333333332500000,  0.666666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.583333332500000,  0.666666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.833333332500000,  0.666666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.083333332500000,  0.916666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.333333332500000,  0.916666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.583333332500000,  0.916666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.833333332500000,  0.916666667500000,  0.122307250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.083333332500000,  0.166666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.333333332500000,  0.166666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.583333332500000,  0.166666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833333332500000,  0.166666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.083333332500000,  0.416666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.333333332500000,  0.416666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.583333332500000,  0.416666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.833333332500000,  0.416666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.083333332500000,  0.666666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.333333332500000,  0.666666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.583333332500000,  0.666666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.833333332500000,  0.666666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.083333332500000,  0.916666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.333333332500000,  0.916666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 63    coordinates: [  0.583333332500000,  0.916666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.833333332500000,  0.916666667500000,  0.377692750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 65    coordinates: [  0.166666667500000,  0.083333332500000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.416666667500000,  0.083333332500000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.666666667500000,  0.083333332500000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.916666667500000,  0.083333332500000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.166666667500000,  0.333333332500000,  0.622307250000000 ]    mass: 15.999400    reduced_to: 65  - 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symbol: Nb # 126    coordinates: [  0.416666667500000,  0.833333332500000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 127    coordinates: [  0.666666667500000,  0.833333332500000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 128    coordinates: [  0.916666667500000,  0.833333332500000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113born_effective_charge:- # 1 (Li)  - [  1.123177300000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.123177300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.736196390000000 ]- # 2 (Li)  - [  1.123177300000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.123177300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.736196390000000 ]- # 3 (O)  - [ -1.815707830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.815707830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.555252900000000 ]- # 4 (O)  - [ -1.815707830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.815707830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.555252900000000 ]- # 5 (O)  - [ -1.815707830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.815707830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.555252900000000 ]- # 6 (O)  - [ -1.815707830000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.815707830000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.555252900000000 ]- # 7 (Nb)  - [  2.508238360000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.508238360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.374309400000000 ]- # 8 (Nb)  - [  2.508238360000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.508238360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.374309400000000 ]dielectric_constant:  - 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