# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce2e4cc0-e487-4e9e-b0a3-2fd882be8af5/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 / Pbcm (57) / materials id 3671](https://mdr.nims.go.jp/datasets/227d06f6-d536-455b-b15c-1e9661f068b5)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.529529660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.605537370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.568976019999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.042107940000000,  0.043432700000000,  0.392325880000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.042107940000000,  0.456567300000000,  0.607674120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.957892060000000,  0.543432700000000,  0.107674120000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.957892060000000,  0.956567300000000,  0.892325880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.957892060000000,  0.956567300000000,  0.607674120000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.957892060000000,  0.543432700000000,  0.392325880000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.042107940000000,  0.456567300000000,  0.892325880000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.042107940000000,  0.043432700000000,  0.107674120000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.458987460000000,  0.464644050000000,  0.357010860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.458987460000000,  0.035355950000000,  0.642989140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.541012540000000,  0.964644050000000,  0.142989140000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.541012540000000,  0.535355950000000,  0.857010860000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.541012540000000,  0.535355950000000,  0.642989140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.541012540000000,  0.964644050000000,  0.357010860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.458987460000000,  0.035355950000000,  0.857010860000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.458987460000000,  0.464644050000000,  0.142989140000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.681556410000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.318443590000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.318443590000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.681556410000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.180486300000000,  0.775348460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.180486300000000,  0.724651540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.819513700000000,  0.275348460000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.819513700000000,  0.224651540000000,  0.750000000000000 ]    mass: 15.999400  - symbol: Na # 25    coordinates: [  0.257085140000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 26    coordinates: [  0.742914860000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 27    coordinates: [  0.742914860000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 28    coordinates: [  0.257085140000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 29    coordinates: [  0.259093090000000,  0.205020010000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 30    coordinates: [  0.259093090000000,  0.294979990000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 31    coordinates: [  0.740906910000000,  0.705020010000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 32    coordinates: [  0.740906910000000,  0.794979990000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Nb # 33    coordinates: [  0.244369380000000,  0.725786800000000,  0.125225960000000 ]    mass: 92.906380  - symbol: Nb # 34    coordinates: [  0.244369380000000,  0.774213200000000,  0.874774040000000 ]    mass: 92.906380  - symbol: Nb # 35    coordinates: [  0.755630620000000,  0.225786800000000,  0.374774040000000 ]    mass: 92.906380  - symbol: Nb # 36    coordinates: [  0.755630620000000,  0.274213200000000,  0.625225960000000 ]    mass: 92.906380  - symbol: Nb # 37    coordinates: [  0.755630620000000,  0.274213200000000,  0.874774040000000 ]    mass: 92.906380  - symbol: Nb # 38    coordinates: [  0.755630620000000,  0.225786800000000,  0.125225960000000 ]    mass: 92.906380  - symbol: Nb # 39    coordinates: [  0.244369380000000,  0.774213200000000,  0.625225960000000 ]    mass: 92.906380  - symbol: Nb # 40    coordinates: [  0.244369380000000,  0.725786800000000,  0.374774040000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.180847207897968,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.178395028699987,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.064230299970621 ] # c*unit_cell:  lattice:  - [     5.529529660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.605537370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.568976019999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.042107940000000,  0.043432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.042107940000000,  0.456567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.957892060000000,  0.543432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.957892060000000,  0.956567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.957892060000000,  0.956567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.957892060000000,  0.543432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.042107940000000,  0.456567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.042107940000000,  0.043432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.458987460000000,  0.464644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.458987460000000,  0.035355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.541012540000000,  0.964644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.541012540000000,  0.535355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.541012540000000,  0.535355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.541012540000000,  0.964644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.458987460000000,  0.035355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.458987460000000,  0.464644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.681556410000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.318443590000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.318443590000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.681556410000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.180486300000000,  0.775348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.180486300000000,  0.724651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.819513700000000,  0.275348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.819513700000000,  0.224651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Na # 25    coordinates: [  0.257085140000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.742914860000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.742914860000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 27  - symbol: Na # 28    coordinates: [  0.257085140000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 28  - symbol: Na # 29    coordinates: [  0.259093090000000,  0.205020010000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.259093090000000,  0.294979990000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.740906910000000,  0.705020010000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.740906910000000,  0.794979990000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Nb # 33    coordinates: [  0.244369380000000,  0.725786800000000,  0.125225960000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.244369380000000,  0.774213200000000,  0.874774040000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.755630620000000,  0.225786800000000,  0.374774040000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.755630620000000,  0.274213200000000,  0.625225960000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.755630620000000,  0.274213200000000,  0.874774040000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.755630620000000,  0.225786800000000,  0.125225960000000 ]    mass: 92.906380    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.244369380000000,  0.774213200000000,  0.625225960000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.244369380000000,  0.725786800000000,  0.374774040000000 ]    mass: 92.906380    reduced_to: 40supercell:  lattice:  - [    11.059059319999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.605537370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.568976019999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.021053970000000,  0.043432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.521053970000000,  0.043432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.021053970000000,  0.456567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.521053970000000,  0.456567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.478946030000000,  0.543432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.978946030000000,  0.543432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.478946030000000,  0.956567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.978946030000000,  0.956567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.478946030000000,  0.956567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.978946030000000,  0.956567300000000,  0.607674120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.478946030000000,  0.543432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.978946030000000,  0.543432700000000,  0.392325880000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.021053970000000,  0.456567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.521053970000000,  0.456567300000000,  0.892325880000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.021053970000000,  0.043432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.521053970000000,  0.043432700000000,  0.107674120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.229493730000000,  0.464644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.729493730000000,  0.464644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.229493730000000,  0.035355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.729493730000000,  0.035355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.270506270000000,  0.964644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.770506270000000,  0.964644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.270506270000000,  0.535355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.770506270000000,  0.535355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.270506270000000,  0.535355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.770506270000000,  0.535355950000000,  0.642989140000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.270506270000000,  0.964644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.770506270000000,  0.964644050000000,  0.357010860000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.229493730000000,  0.035355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.729493730000000,  0.035355950000000,  0.857010860000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.229493730000000,  0.464644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.729493730000000,  0.464644050000000,  0.142989140000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.340778205000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.840778205000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.159221795000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.659221795000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.159221795000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.659221795000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.340778205000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.840778205000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.090243150000000,  0.775348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.590243150000000,  0.775348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.090243150000000,  0.724651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.590243150000000,  0.724651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.409756850000000,  0.275348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.909756850000000,  0.275348460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.409756850000000,  0.224651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.909756850000000,  0.224651540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: Na # 49    coordinates: [  0.128542570000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.628542570000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - 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