# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/598fd663-3913-4a2e-9658-b86557b8572b/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 4748](https://mdr.nims.go.jp/datasets/3497ba39-aa1c-4269-843d-1828b1a7edbc)

## 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:  - [     3.883784265000000,    -3.931375730000000,     0.000000000000000 ] # a  - [     3.883784265000000,     3.931375730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.871614740000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.049775510000000,  0.535695970000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.950224490000000,  0.464304030000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.535695970000000,  0.049775510000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.464304030000000,  0.950224490000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.706719140000000,  0.293280860000000,  0.541609000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.293280860000000,  0.706719140000000,  0.041609000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.293280860000000,  0.706719140000000,  0.458391000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.706719140000000,  0.293280860000000,  0.958391000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.795491850000000,  0.795491850000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.204508150000000,  0.204508150000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.204508150000000,  0.204508150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.795491850000000,  0.795491850000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.511958700000000,  0.488041300000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.488041300000000,  0.511958700000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.003060610000000,  0.996939390000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.996939390000000,  0.003060610000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Nb # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.128740415502971,    -0.127181941981414,     0.000000000000000 ] # a*  - [     0.128740415502971,     0.127181941981414,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127038737670741 ] # c*unit_cell:  lattice:  - [     7.767568530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.862751460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.871614740000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.292735740000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.707264260000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.292735740000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.707264260000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.793280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.206719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.206719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.793280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.795491850000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.204508150000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.204508150000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.795491850000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.792735740000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.207264260000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.792735740000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.207264260000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.293280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.706719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.706719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.293280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.295491850000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.704508150000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.704508150000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.295491850000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.988041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.011958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.496939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.503060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.488041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.511958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 31    coordinates: [  0.000000000000000,  0.996939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 32    coordinates: [  0.000000000000000,  0.003060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Nb # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 38    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 39    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 36supercell:  lattice:  - [    15.535137060000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.862751460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.871614740000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.146367870000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.646367870000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.353632130000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.853632130000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.146367870000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.646367870000000,  0.757039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.353632130000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.853632130000000,  0.242960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.793280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.793280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.206719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.206719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.206719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.206719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.793280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.793280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.397745925000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.897745925000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.102254075000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.602254075000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.102254075000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.602254075000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.397745925000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.897745925000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.396367870000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.896367870000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.103632130000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.603632130000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.396367870000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.896367870000000,  0.257039770000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.103632130000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.603632130000000,  0.742960230000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.293280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.293280860000000,  0.541609000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.706719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.706719140000000,  0.041609000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.706719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.706719140000000,  0.458391000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.293280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.293280860000000,  0.958391000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.147745925000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.647745925000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.352254075000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.852254075000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.352254075000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.852254075000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.147745925000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.647745925000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.250000000000000,  0.988041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.750000000000000,  0.988041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.250000000000000,  0.011958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.750000000000000,  0.011958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.496939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.496939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 55    coordinates: [  0.250000000000000,  0.503060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.503060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.000000000000000,  0.488041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 58    coordinates: [  0.500000000000000,  0.488041300000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.511958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 60    coordinates: [  0.500000000000000,  0.511958700000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.996939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 62    coordinates: [  0.500000000000000,  0.996939390000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 63    coordinates: [  0.000000000000000,  0.003060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.500000000000000,  0.003060610000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Nb # 65    coordinates: [  0.125000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 65  - symbol: Nb # 66    coordinates: [  0.625000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 65  - symbol: Nb # 67    coordinates: [  0.125000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 67  - symbol: Nb # 68    coordinates: [  0.625000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 67  - symbol: Nb # 69    coordinates: [  0.125000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 69  - symbol: Nb # 70    coordinates: [  0.625000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 69  - symbol: Nb # 71    coordinates: [  0.125000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 71  - symbol: Nb # 72    coordinates: [  0.625000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 71  - symbol: Nb # 73    coordinates: [  0.375000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 65  - symbol: Nb # 74    coordinates: [  0.875000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 65  - 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