# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43095053-c893-4294-8f65-5a5af4bc95cb/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 Na3SrTiNb3O12 / P2/c (13) / materials id 677431](https://mdr.nims.go.jp/datasets/c4abac6d-1107-4640-a4d1-afdabd20f7c5)

## 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/c"  number: 13  Hall_symbol: "-P 2yc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.846538430000000,     0.000000000000000,     0.000157990000000 ] # a  - [     0.000000000000000,     7.850090610000000,     0.000000000000000 ] # b  - [    -7.824654340000000,     0.000000000000000,     7.781444120000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.746023410000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.766016350000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.233167310000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.766832690000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.233983650000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.253976590000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.226901280000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.773098720000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: O  # 17    coordinates: [  0.273201330000000,  0.024439290000000,  0.025057880000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.726798670000000,  0.024439290000000,  0.474942120000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.200397720000000,  0.488611480000000,  0.949614760000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.214967760000000,  0.968103680000000,  0.747854150000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.706720960000000,  0.458695540000000,  0.249297630000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.472733440000000,  0.251215480000000,  0.956207040000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.054218590000000,  0.249366970000000,  0.539817410000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.527266560000000,  0.748784520000000,  0.043792960000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.945781410000000,  0.750633030000000,  0.460182590000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.293279040000000,  0.541304460000000,  0.750702370000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.785032240000000,  0.031896320000000,  0.252145850000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.726798670000000,  0.975560710000000,  0.974942120000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.799602280000000,  0.511388520000000,  0.050385240000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.273201330000000,  0.975560710000000,  0.525057880000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.200397720000000,  0.511388520000000,  0.449614760000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.214967760000000,  0.031896320000000,  0.247854150000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.706720960000000,  0.541304460000000,  0.749297630000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.054218590000000,  0.750633030000000,  0.039817410000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.472733440000000,  0.748784520000000,  0.456207040000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.945781410000000,  0.249366970000000,  0.960182590000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.527266560000000,  0.251215480000000,  0.543792960000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.293279040000000,  0.458695540000000,  0.250702370000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.785032240000000,  0.968103680000000,  0.752145850000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.799602280000000,  0.488611480000000,  0.550385240000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.127442153317435,     0.000000000000000,     0.128149837315057 ] # a*  - [     0.000000000000000,     0.127387064644340,     0.000000000000000 ] # b*  - [    -0.000002587512741,     0.000000000000000,     0.128508248364470 ] # c*unit_cell:  lattice:  - [     7.846538430000000,     0.000000000000000,     0.000157990000000 ] # a  - [     0.000000000000000,     7.850090610000000,     0.000000000000000 ] # b  - [    -7.824654340000000,     0.000000000000000,     7.781444120000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.746023410000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.766016350000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.233167310000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.766832690000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.233983650000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.253976590000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.226901280000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.773098720000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.273201330000000,  0.024439290000000,  0.025057880000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.726798670000000,  0.024439290000000,  0.474942120000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.200397720000000,  0.488611480000000,  0.949614760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.214967760000000,  0.968103680000000,  0.747854150000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.706720960000000,  0.458695540000000,  0.249297630000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.472733440000000,  0.251215480000000,  0.956207040000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.054218590000000,  0.249366970000000,  0.539817410000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.527266560000000,  0.748784520000000,  0.043792960000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.945781410000000,  0.750633030000000,  0.460182590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.293279040000000,  0.541304460000000,  0.750702370000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.785032240000000,  0.031896320000000,  0.252145850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.726798670000000,  0.975560710000000,  0.974942120000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.799602280000000,  0.511388520000000,  0.050385240000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.273201330000000,  0.975560710000000,  0.525057880000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.200397720000000,  0.511388520000000,  0.449614760000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.214967760000000,  0.031896320000000,  0.247854150000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.706720960000000,  0.541304460000000,  0.749297630000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.054218590000000,  0.750633030000000,  0.039817410000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.472733440000000,  0.748784520000000,  0.456207040000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.945781410000000,  0.249366970000000,  0.960182590000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.527266560000000,  0.251215480000000,  0.543792960000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.293279040000000,  0.458695540000000,  0.250702370000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.785032240000000,  0.968103680000000,  0.752145850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.799602280000000,  0.488611480000000,  0.550385240000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    15.693076860000000,     0.000000000000000,     0.000315980000000 ] # a  - [     0.000000000000000,     7.850090610000000,     0.000000000000000 ] # b  - [    -7.824654340000000,     0.000000000000000,     7.781444120000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.746023410000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.746023410000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.766016350000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.766016350000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.250000000000000,  0.233167310000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.233167310000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.250000000000000,  0.766832690000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.766832690000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.250000000000000,  0.233983650000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.750000000000000,  0.233983650000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.253976590000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.253976590000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 11  - symbol: Sr # 13    coordinates: [  0.000000000000000,  0.226901280000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 14    coordinates: [  0.500000000000000,  0.226901280000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 13  - symbol: Sr # 15    coordinates: [  0.000000000000000,  0.773098720000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Sr # 16    coordinates: [  0.500000000000000,  0.773098720000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 15  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 25  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 27  - symbol: Nb # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 29  - symbol: Nb # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: Nb # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.136600665000000,  0.024439290000000,  0.025057880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.636600665000000,  0.024439290000000,  0.025057880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.363399335000000,  0.024439290000000,  0.474942120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.863399335000000,  0.024439290000000,  0.474942120000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.100198860000000,  0.488611480000000,  0.949614760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.600198860000000,  0.488611480000000,  0.949614760000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.107483880000000,  0.968103680000000,  0.747854150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.607483880000000,  0.968103680000000,  0.747854150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.353360480000000,  0.458695540000000,  0.249297630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.853360480000000,  0.458695540000000,  0.249297630000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.236366720000000,  0.251215480000000,  0.956207040000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.736366720000000,  0.251215480000000,  0.956207040000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.027109295000000,  0.249366970000000,  0.539817410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.527109295000000,  0.249366970000000,  0.539817410000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.263633280000000,  0.748784520000000,  0.043792960000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.763633280000000,  0.748784520000000,  0.043792960000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.472890705000000,  0.750633030000000,  0.460182590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.972890705000000,  0.750633030000000,  0.460182590000000 ]    mass: 15.999400    reduced_to: 49  - 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