# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88bf30e3-beb4-4ee7-b5d5-2e7213ef9ea2/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 Na5NbO5 / C2/c (15) / materials id 5477](https://mdr.nims.go.jp/datasets/7ccb1546-811c-4c45-8511-65ae906575b8)

## 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:  - [     3.149940025000000,    -5.111345735000000,    -0.006230195000000 ] # a  - [     3.149940025000000,     5.111345735000000,    -0.006230195000000 ] # b  - [    -2.871987260000000,     0.000000000000000,     9.623442669999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.095003700000000,  0.904996300000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.904996300000000,  0.095003700000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.962409960000000,  0.303822280000000,  0.617863350000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.696177720000000,  0.037590040000000,  0.882136650000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.809609570000000,  0.594574070000000,  0.103750730000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.405425930000000,  0.190390430000000,  0.396249270000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.190390430000000,  0.405425930000000,  0.896249270000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.594574070000000,  0.809609570000000,  0.603750730000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.037590040000000,  0.696177720000000,  0.382136650000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.303822280000000,  0.962409960000000,  0.117863350000000 ]    mass: 15.999400  - symbol: Na # 11    coordinates: [  0.006758530000000,  0.322711070000000,  0.078038970000000 ]    mass: 22.989769  - symbol: Na # 12    coordinates: [  0.677288930000000,  0.993241470000000,  0.421961030000000 ]    mass: 22.989769  - symbol: Na # 13    coordinates: [  0.443935520000000,  0.214611520000000,  0.949542640000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.785388480000000,  0.556064480000000,  0.550457360000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.556064480000000,  0.785388480000000,  0.050457360000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.214611520000000,  0.443935520000000,  0.449542640000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.667389160000000,  0.332610840000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.332610840000000,  0.667389160000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 19    coordinates: [  0.322711070000000,  0.006758530000000,  0.578038970000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.993241470000000,  0.677288930000000,  0.921961030000000 ]    mass: 22.989769  - symbol: Nb # 21    coordinates: [  0.091791860000000,  0.908208140000000,  0.250000000000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.908208140000000,  0.091791860000000,  0.750000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.158826931881474,    -0.097821596488033,     0.047399765401053 ] # a*  - [     0.158826931881474,     0.097821596488033,     0.047399765401053 ] # b*  - [     0.000205648392328,     0.000000000000000,     0.103974290061709 ] # c*unit_cell:  lattice:  - [     6.299880050000000,     0.000000000000000,    -0.012460390000000 ] # a  - [     0.000000000000000,    10.222691469999999,     0.000000000000000 ] # b  - [    -2.871987260000000,     0.000000000000000,     9.623442669999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.404996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.595003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.633116120000000,  0.670706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.366883880000000,  0.670706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.702091820000000,  0.892482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.297908180000000,  0.892482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.297908180000000,  0.107517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.702091820000000,  0.107517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.366883880000000,  0.329293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.633116120000000,  0.329293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.904996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.095003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.133116120000000,  0.170706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.866883880000000,  0.170706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.202091820000000,  0.392482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.797908180000000,  0.392482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.797908180000000,  0.607517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.202091820000000,  0.607517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.866883880000000,  0.829293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.133116120000000,  0.829293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Na # 21    coordinates: [  0.164734800000000,  0.157976270000000,  0.078038970000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 22    coordinates: [  0.835265200000000,  0.157976270000000,  0.421961030000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 23    coordinates: [  0.329273520000000,  0.885338000000000,  0.949542640000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 24    coordinates: [  0.670726480000000,  0.885338000000000,  0.550457360000000 ]    mass: 22.989769    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.670726480000000,  0.114662000000000,  0.050457360000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.329273520000000,  0.114662000000000,  0.449542640000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.832610840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.167389160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.164734800000000,  0.842023730000000,  0.578038970000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.835265200000000,  0.842023730000000,  0.921961030000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.664734800000000,  0.657976270000000,  0.078038970000000 ]    mass: 22.989769    reduced_to: 21  - symbol: Na # 32    coordinates: [  0.335265200000000,  0.657976270000000,  0.421961030000000 ]    mass: 22.989769    reduced_to: 22  - symbol: Na # 33    coordinates: [  0.829273520000000,  0.385338000000000,  0.949542640000000 ]    mass: 22.989769    reduced_to: 23  - symbol: Na # 34    coordinates: [  0.170726480000000,  0.385338000000000,  0.550457360000000 ]    mass: 22.989769    reduced_to: 24  - symbol: Na # 35    coordinates: [  0.170726480000000,  0.614662000000000,  0.050457360000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 36    coordinates: [  0.829273520000000,  0.614662000000000,  0.449542640000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 37    coordinates: [  0.000000000000000,  0.332610840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 38    coordinates: [  0.000000000000000,  0.667389160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 39    coordinates: [  0.664734800000000,  0.342023730000000,  0.578038970000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 40    coordinates: [  0.335265200000000,  0.342023730000000,  0.921961030000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Nb # 41    coordinates: [  0.500000000000000,  0.408208140000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.500000000000000,  0.591791860000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 42  - symbol: Nb # 43    coordinates: [  0.000000000000000,  0.908208140000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 44    coordinates: [  0.000000000000000,  0.091791860000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 42supercell:  lattice:  - [    12.599760099999999,     0.000000000000000,    -0.024920780000000 ] # a  - [     0.000000000000000,    10.222691469999999,     0.000000000000000 ] # b  - [    -2.871987260000000,     0.000000000000000,     9.623442669999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.404996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.404996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.595003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.595003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.316558060000000,  0.670706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.816558060000000,  0.670706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.183441940000000,  0.670706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.683441940000000,  0.670706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.351045910000000,  0.892482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.851045910000000,  0.892482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.148954090000000,  0.892482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.648954090000000,  0.892482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.148954090000000,  0.107517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.648954090000000,  0.107517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.351045910000000,  0.107517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.851045910000000,  0.107517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.183441940000000,  0.329293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.683441940000000,  0.329293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.316558060000000,  0.329293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.816558060000000,  0.329293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.904996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.904996300000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.095003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.095003700000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 25    coordinates: [  0.066558060000000,  0.170706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.566558060000000,  0.170706160000000,  0.617863350000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 27    coordinates: [  0.433441940000000,  0.170706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.933441940000000,  0.170706160000000,  0.882136650000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 29    coordinates: [  0.101045910000000,  0.392482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.601045910000000,  0.392482250000000,  0.103750730000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 31    coordinates: [  0.398954090000000,  0.392482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.898954090000000,  0.392482250000000,  0.396249270000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 33    coordinates: [  0.398954090000000,  0.607517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.898954090000000,  0.607517750000000,  0.896249270000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 35    coordinates: [  0.101045910000000,  0.607517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.601045910000000,  0.607517750000000,  0.603750730000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 37    coordinates: [  0.433441940000000,  0.829293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.933441940000000,  0.829293840000000,  0.382136650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 39    coordinates: [  0.066558060000000,  0.829293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.566558060000000,  0.829293840000000,  0.117863350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: Na # 41    coordinates: [  0.082367400000000,  0.157976270000000,  0.078038970000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.582367400000000,  0.157976270000000,  0.078038970000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.417632600000000,  0.157976270000000,  0.421961030000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 44    coordinates: [  0.917632600000000,  0.157976270000000,  0.421961030000000 ]    mass: 22.989769    reduced_to: 43  - symbol: Na # 45    coordinates: [  0.164636760000000,  0.885338000000000,  0.949542640000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 46    coordinates: [  0.664636760000000,  0.885338000000000,  0.949542640000000 ]    mass: 22.989769    reduced_to: 45  - symbol: Na # 47    coordinates: [  0.335363240000000,  0.885338000000000,  0.550457360000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 48    coordinates: [  0.835363240000000,  0.885338000000000,  0.550457360000000 ]    mass: 22.989769    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.335363240000000,  0.114662000000000,  0.050457360000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.835363240000000,  0.114662000000000,  0.050457360000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.164636760000000,  0.114662000000000,  0.449542640000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.664636760000000,  0.114662000000000,  0.449542640000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.832610840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.832610840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.250000000000000,  0.167389160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.167389160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.082367400000000,  0.842023730000000,  0.578038970000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.582367400000000,  0.842023730000000,  0.578038970000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.417632600000000,  0.842023730000000,  0.921961030000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.917632600000000,  0.842023730000000,  0.921961030000000 ]    mass: 22.989769    reduced_to: 59  - 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