# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fcd1274d-c4d6-418e-9e3f-708f8d2bac84/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 NaNbO3 / Cmcm (63) / materials id 559354](https://mdr.nims.go.jp/datasets/7943d755-9bda-48bc-8785-8aa5659ca6bb)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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:  - [     2.818241000000000,    -2.837008190000000,     0.000000000000000 ] # a  - [     2.818241000000000,     2.837008190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.838550370000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.949296020000000,  0.050703980000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.050703980000000,  0.949296020000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Nb # 5    coordinates: [  0.526379810000000,  0.473620190000000,  0.625064420000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.526379810000000,  0.473620190000000,  0.874935580000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.473620190000000,  0.526379810000000,  0.374935580000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.473620190000000,  0.526379810000000,  0.125064420000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.489977750000000,  0.510022250000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.510022250000000,  0.489977750000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.494677040000000,  0.998272840000000,  0.875143730000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.001727160000000,  0.505322960000000,  0.875143730000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.505322960000000,  0.001727160000000,  0.375143730000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.505322960000000,  0.001727160000000,  0.124856270000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.001727160000000,  0.505322960000000,  0.624856270000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.998272840000000,  0.494677040000000,  0.124856270000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.998272840000000,  0.494677040000000,  0.375143730000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.494677040000000,  0.998272840000000,  0.624856270000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.177415629110498,    -0.176242000908711,     0.000000000000000 ] # a*  - [     0.177415629110498,     0.176242000908711,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.063137091251363 ] # c*unit_cell:  lattice:  - [     5.636482000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.674016380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.838550370000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.550703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.449296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.050703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.000000000000000,  0.949296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Nb # 9    coordinates: [  0.500000000000000,  0.973620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.973620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.500000000000000,  0.026379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.500000000000000,  0.026379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.473620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 14    coordinates: [  0.000000000000000,  0.473620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.526379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.526379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.010022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.989977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.746474940000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.253525060000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.253525060000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.253525060000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.253525060000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.746474940000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.746474940000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.746474940000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.510022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.489977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.246474940000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.753525060000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.753525060000000,  0.248202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.753525060000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.753525060000000,  0.751797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.246474940000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.246474940000000,  0.248202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.246474940000000,  0.751797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [    11.272964000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.674016380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.838550370000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.550703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.550703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.449296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.449296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.050703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.050703980000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.949296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.949296020000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Nb # 17    coordinates: [  0.250000000000000,  0.973620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.750000000000000,  0.973620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 19    coordinates: [  0.250000000000000,  0.973620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.750000000000000,  0.973620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 21    coordinates: [  0.250000000000000,  0.026379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.750000000000000,  0.026379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 23    coordinates: [  0.250000000000000,  0.026379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.750000000000000,  0.026379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 25    coordinates: [  0.000000000000000,  0.473620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.473620190000000,  0.625064420000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 27    coordinates: [  0.000000000000000,  0.473620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.473620190000000,  0.874935580000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 29    coordinates: [  0.000000000000000,  0.526379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 30    coordinates: [  0.500000000000000,  0.526379810000000,  0.374935580000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 31    coordinates: [  0.000000000000000,  0.526379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 32    coordinates: [  0.500000000000000,  0.526379810000000,  0.125064420000000 ]    mass: 92.906380    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.010022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.010022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.989977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.989977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.373237470000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.873237470000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.126762530000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.626762530000000,  0.251797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.126762530000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.626762530000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.126762530000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.626762530000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.126762530000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.626762530000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.373237470000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.873237470000000,  0.748202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.373237470000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.873237470000000,  0.748202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.373237470000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.873237470000000,  0.251797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.000000000000000,  0.510022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.510022250000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.489977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.500000000000000,  0.489977750000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.123237470000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.623237470000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.376762530000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.876762530000000,  0.751797900000000,  0.875143730000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.376762530000000,  0.248202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.876762530000000,  0.248202100000000,  0.375143730000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.376762530000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.876762530000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.376762530000000,  0.751797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.876762530000000,  0.751797900000000,  0.624856270000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.123237470000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.623237470000000,  0.248202100000000,  0.124856270000000 ]    mass: 15.999400    reduced_to: 49  - 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