# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9e14a5ba-819e-4e36-91f7-94b826ec176a/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 Li5NbO5 / C2/c (15) / materials id 770799](https://mdr.nims.go.jp/datasets/29058a5d-1350-4dcf-8ef4-02704b97a0f5)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.834826465000000,    -4.605823315000000,     0.002815125000000 ] # a  - [     2.834826465000000,     4.605823315000000,     0.002815125000000 ] # b  - [    -2.240337660000000,     0.000000000000000,     8.675564039999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.951074490000000,  0.299161690000000,  0.560565690000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.227070980000000,  0.454952080000000,  0.956493170000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.667638670000000,  0.332361330000000,  0.750000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.299161690000000,  0.951074490000000,  0.060565690000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.454952080000000,  0.227070980000000,  0.456493170000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.545047920000000,  0.772929020000000,  0.543506830000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.700838310000000,  0.048925510000000,  0.939434310000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.332361330000000,  0.667638670000000,  0.250000000000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.772929020000000,  0.545047920000000,  0.043506830000000 ]    mass: 6.941000  - symbol: Li # 10    coordinates: [  0.048925510000000,  0.700838310000000,  0.439434310000000 ]    mass: 6.941000  - symbol: Nb # 11    coordinates: [  0.086806860000000,  0.913193140000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.913193140000000,  0.086806860000000,  0.250000000000000 ]    mass: 92.906380  - symbol: O  # 13    coordinates: [  0.010176810000000,  0.670246570000000,  0.894306970000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.796729970000000,  0.572474730000000,  0.586442040000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.670246570000000,  0.010176810000000,  0.394306970000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.572474730000000,  0.796729970000000,  0.086442040000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.882896800000000,  0.117103200000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.117103200000000,  0.882896800000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.427525270000000,  0.203270030000000,  0.913557960000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.329753430000000,  0.989823190000000,  0.605693030000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.203270030000000,  0.427525270000000,  0.413557960000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.989823190000000,  0.329753430000000,  0.105693030000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.176332420587618,    -0.108558224187981,     0.045535271332214 ] # a*  - [     0.176332420587618,     0.108558224187981,     0.045535271332214 ] # b*  - [    -0.000114435857592,     0.000000000000000,     0.115236729327236 ] # c*unit_cell:  lattice:  - [     5.669652930000000,     0.000000000000000,     0.005630250000000 ] # a  - [     0.000000000000000,     9.211646630000001,     0.000000000000000 ] # b  - [    -2.240337660000000,     0.000000000000000,     8.675564039999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.625118090000000,  0.674043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.841011530000000,  0.613940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.832361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.125118090000000,  0.825956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.841011530000000,  0.386059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.658988470000000,  0.113940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.374881910000000,  0.674043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.000000000000000,  0.667638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.658988470000000,  0.886059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.874881910000000,  0.825956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.125118090000000,  0.174043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.341011530000000,  0.113940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.332361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 14    coordinates: [  0.625118090000000,  0.325956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 15    coordinates: [  0.341011530000000,  0.886059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 16    coordinates: [  0.158988470000000,  0.613940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 17    coordinates: [  0.874881910000000,  0.174043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 18    coordinates: [  0.500000000000000,  0.167638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 19    coordinates: [  0.158988470000000,  0.386059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 20    coordinates: [  0.374881910000000,  0.325956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Nb # 21    coordinates: [  0.000000000000000,  0.913193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.500000000000000,  0.586806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.500000000000000,  0.413193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.086806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.840211690000000,  0.830034880000000,  0.894306970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.684602350000000,  0.887872380000000,  0.586442040000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.340211690000000,  0.669965120000000,  0.394306970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.684602350000000,  0.112127620000000,  0.086442040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.617103200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.882896800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.815397650000000,  0.387872380000000,  0.913557960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.159788310000000,  0.830034880000000,  0.605693030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.815397650000000,  0.612127620000000,  0.413557960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.659788310000000,  0.669965120000000,  0.105693030000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.340211690000000,  0.330034880000000,  0.894306970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 36    coordinates: [  0.184602350000000,  0.387872380000000,  0.586442040000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 37    coordinates: [  0.840211690000000,  0.169965120000000,  0.394306970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 38    coordinates: [  0.184602350000000,  0.612127620000000,  0.086442040000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.117103200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.382896800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 41    coordinates: [  0.315397650000000,  0.887872380000000,  0.913557960000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 42    coordinates: [  0.659788310000000,  0.330034880000000,  0.605693030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 43    coordinates: [  0.315397650000000,  0.112127620000000,  0.413557960000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.159788310000000,  0.169965120000000,  0.105693030000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [    11.339305860000000,     0.000000000000000,     0.011260500000000 ] # a  - [     0.000000000000000,     9.211646630000001,     0.000000000000000 ] # b  - [    -2.240337660000000,     0.000000000000000,     8.675564039999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.312559045000000,  0.674043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.812559045000000,  0.674043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.420505765000000,  0.613940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.920505765000000,  0.613940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.832361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.832361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 7    coordinates: [  0.062559045000000,  0.825956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.562559045000000,  0.825956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 9    coordinates: [  0.420505765000000,  0.386059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.920505765000000,  0.386059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.329494235000000,  0.113940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.829494235000000,  0.113940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.187440955000000,  0.674043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 14    coordinates: [  0.687440955000000,  0.674043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.667638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.667638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 17    coordinates: [  0.329494235000000,  0.886059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 18    coordinates: [  0.829494235000000,  0.886059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 19    coordinates: [  0.437440955000000,  0.825956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.937440955000000,  0.825956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.062559045000000,  0.174043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.562559045000000,  0.174043600000000,  0.560565690000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.170505765000000,  0.113940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 24    coordinates: [  0.670505765000000,  0.113940550000000,  0.956493170000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.332361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.332361330000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 27    coordinates: [  0.312559045000000,  0.325956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 28    coordinates: [  0.812559045000000,  0.325956400000000,  0.060565690000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 29    coordinates: [  0.170505765000000,  0.886059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 30    coordinates: [  0.670505765000000,  0.886059450000000,  0.456493170000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 31    coordinates: [  0.079494235000000,  0.613940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 32    coordinates: [  0.579494235000000,  0.613940550000000,  0.543506830000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 33    coordinates: [  0.437440955000000,  0.174043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 34    coordinates: [  0.937440955000000,  0.174043600000000,  0.939434310000000 ]    mass: 6.941000    reduced_to: 13  - symbol: Li # 35    coordinates: [  0.250000000000000,  0.167638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 36    coordinates: [  0.750000000000000,  0.167638670000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 15  - symbol: Li # 37    coordinates: [  0.079494235000000,  0.386059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 38    coordinates: [  0.579494235000000,  0.386059450000000,  0.043506830000000 ]    mass: 6.941000    reduced_to: 17  - symbol: Li # 39    coordinates: [  0.187440955000000,  0.325956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 40    coordinates: [  0.687440955000000,  0.325956400000000,  0.439434310000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Nb # 41    coordinates: [  0.000000000000000,  0.913193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.500000000000000,  0.913193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 43    coordinates: [  0.250000000000000,  0.586806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 44    coordinates: [  0.750000000000000,  0.586806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 45    coordinates: [  0.250000000000000,  0.413193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 46    coordinates: [  0.750000000000000,  0.413193140000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 47    coordinates: [  0.000000000000000,  0.086806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 48    coordinates: [  0.500000000000000,  0.086806860000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 43  - symbol: O  # 49    coordinates: [  0.420105845000000,  0.830034880000000,  0.894306970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.920105845000000,  0.830034880000000,  0.894306970000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.342301175000000,  0.887872380000000,  0.586442040000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.842301175000000,  0.887872380000000,  0.586442040000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.170105845000000,  0.669965120000000,  0.394306970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.670105845000000,  0.669965120000000,  0.394306970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.342301175000000,  0.112127620000000,  0.086442040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.842301175000000,  0.112127620000000,  0.086442040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.250000000000000,  0.617103200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.750000000000000,  0.617103200000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.882896800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.882896800000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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