# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a3eaad5-bcf1-49f5-aa67-20fbba1ed113/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 LiNb7O12 / P2_1/c (14) / materials id 772147](https://mdr.nims.go.jp/datasets/75912aec-6838-4902-a72e-075f170f5d6c)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.738688560000000,     0.000000000000000,     0.003654920000000 ] # a  - [     0.000000000000000,     9.458050589999999,     0.000000000000000 ] # b  - [    -2.616285560000000,     0.000000000000000,     9.960732600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.413595060000000,  0.064774060000000,  0.030943690000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.413595060000000,  0.435225940000000,  0.530943690000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.586404940000000,  0.564774060000000,  0.469056310000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.586404940000000,  0.935225940000000,  0.969056310000000 ]    mass: 6.941000  - symbol: Nb # 5    coordinates: [  0.000248930000000,  0.891237540000000,  0.159175540000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.142219710000000,  0.867409130000000,  0.461324740000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.000248930000000,  0.608762460000000,  0.659175540000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.150486570000000,  0.367925000000000,  0.118362250000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.142219710000000,  0.632590870000000,  0.961324740000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.279597050000000,  0.119223250000000,  0.407080290000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.285510270000000,  0.622877600000000,  0.246307870000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.150486570000000,  0.132075000000000,  0.618362250000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.279597050000000,  0.380776750000000,  0.907080290000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.285510270000000,  0.877122400000000,  0.746307870000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.421613420000000,  0.380403120000000,  0.188007100000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.413582820000000,  0.631499980000000,  0.037450120000000 ]    mass: 92.906380  - symbol: Nb # 17    coordinates: [  0.586417180000000,  0.131499980000000,  0.462549880000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.421613420000000,  0.119596880000000,  0.688007100000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.578386580000000,  0.880403120000000,  0.311992900000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.413582820000000,  0.868500020000000,  0.537450120000000 ]    mass: 92.906380  - symbol: Nb # 21    coordinates: [  0.586417180000000,  0.368500020000000,  0.962549880000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.578386580000000,  0.619596880000000,  0.811992900000000 ]    mass: 92.906380  - symbol: Nb # 23    coordinates: [  0.714489730000000,  0.122877600000000,  0.253692130000000 ]    mass: 92.906380  - symbol: Nb # 24    coordinates: [  0.720402950000000,  0.619223250000000,  0.092919710000000 ]    mass: 92.906380  - symbol: Nb # 25    coordinates: [  0.849513430000000,  0.867925000000000,  0.381637750000000 ]    mass: 92.906380  - symbol: Nb # 26    coordinates: [  0.714489730000000,  0.377122400000000,  0.753692130000000 ]    mass: 92.906380  - symbol: Nb # 27    coordinates: [  0.720402950000000,  0.880776750000000,  0.592919710000000 ]    mass: 92.906380  - symbol: Nb # 28    coordinates: [  0.857780290000000,  0.367409130000000,  0.038675260000000 ]    mass: 92.906380  - symbol: Nb # 29    coordinates: [  0.849513430000000,  0.632075000000000,  0.881637750000000 ]    mass: 92.906380  - symbol: Nb # 30    coordinates: [  0.999751070000000,  0.391237540000000,  0.340824460000000 ]    mass: 92.906380  - symbol: Nb # 31    coordinates: [  0.857780290000000,  0.132590870000000,  0.538675260000000 ]    mass: 92.906380  - symbol: Nb # 32    coordinates: [  0.999751070000000,  0.108762460000000,  0.840824460000000 ]    mass: 92.906380  - symbol: O  # 33    coordinates: [  0.002988120000000,  0.261718200000000,  0.177127610000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.140750240000000,  0.250114040000000,  0.446853520000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.137486740000000,  0.995249460000000,  0.285315020000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.002988120000000,  0.238281800000000,  0.677127610000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.141048580000000,  0.493214080000000,  0.288741080000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.133805630000000,  0.747253190000000,  0.127229670000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.140750240000000,  0.249885960000000,  0.946853520000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.278737570000000,  0.747833580000000,  0.413500070000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.137486740000000,  0.504750540000000,  0.785315020000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.141048580000000,  0.006785920000000,  0.788741080000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.133805630000000,  0.752746810000000,  0.627229670000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.287919550000000,  0.247632960000000,  0.233917920000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.278737570000000,  0.752166420000000,  0.913500070000000 ]    mass: 15.999400  - 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symbol: O  # 59    coordinates: [  0.576546250000000,  0.250893810000000,  0.297702190000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.429297350000000,  0.240863910000000,  0.517554660000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.570515090000000,  0.497104160000000,  0.134977960000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.575892340000000,  0.998644720000000,  0.142997840000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.570702650000000,  0.740863910000000,  0.982445340000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.576546250000000,  0.249106190000000,  0.797702190000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.712080450000000,  0.747632960000000,  0.266082080000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.570515090000000,  0.002895840000000,  0.634977960000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.575892340000000,  0.501355280000000,  0.642997840000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.721262430000000,  0.247833580000000,  0.086499930000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.712080450000000,  0.752367040000000,  0.766082080000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.866194370000000,  0.247253190000000,  0.372770330000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.858951420000000,  0.993214080000000,  0.211258920000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.862513260000000,  0.495249460000000,  0.214684980000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.721262430000000,  0.252166420000000,  0.586499930000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.859249760000000,  0.750114040000000,  0.053146480000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.866194370000000,  0.252746810000000,  0.872770330000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.858951420000000,  0.506785920000000,  0.711258920000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.997011880000000,  0.761718200000000,  0.322872390000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.862513260000000,  0.004750540000000,  0.714684980000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.859249760000000,  0.749885960000000,  0.553146480000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.997011880000000,  0.738281800000000,  0.822872390000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.093112916526947,     0.000000000000000,     0.024457034310803 ] # a*  - [     0.000000000000000,     0.105730032894654,     0.000000000000000 ] # b*  - [    -0.000034166187824,     0.000000000000000,     0.100385247918025 ] # c*unit_cell:  lattice:  - [    10.738688560000000,     0.000000000000000,     0.003654920000000 ] # a  - [     0.000000000000000,     9.458050589999999,     0.000000000000000 ] # b  - [    -2.616285560000000,     0.000000000000000,     9.960732600000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.413595060000000,  0.064774060000000,  0.030943690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.413595060000000,  0.435225940000000,  0.530943690000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.586404940000000,  0.564774060000000,  0.469056310000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.586404940000000,  0.935225940000000,  0.969056310000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.000248930000000,  0.891237540000000,  0.159175540000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.142219710000000,  0.867409130000000,  0.461324740000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.000248930000000,  0.608762460000000,  0.659175540000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.150486570000000,  0.367925000000000,  0.118362250000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.142219710000000,  0.632590870000000,  0.961324740000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.279597050000000,  0.119223250000000,  0.407080290000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.285510270000000,  0.622877600000000,  0.246307870000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.150486570000000,  0.132075000000000,  0.618362250000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.279597050000000,  0.380776750000000,  0.907080290000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.285510270000000,  0.877122400000000,  0.746307870000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.421613420000000,  0.380403120000000,  0.188007100000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.413582820000000,  0.631499980000000,  0.037450120000000 ]    mass: 92.906380    reduced_to: 16  - 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