# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4c212e33-74b3-4c2b-ad0b-63ae04e44ea2/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 NaNd3Ti2(SbO7)2 / P2/c (13) / materials id 40484](https://mdr.nims.go.jp/datasets/fbaf2628-f04b-43c3-9eae-e60f4ec4ff88)

## 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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.356260000000000,     0.000000000000000,    -0.000837140000000 ] # a  - [     0.000000000000000,     7.295753460000000,     0.000000000000000 ] # b  - [    -7.292526960000000,     0.000000000000000,    10.363620700000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.732217350000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.743147390000000,  0.750000000000000 ]    mass: 144.242000  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.256852610000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.267782650000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000  - symbol: O  # 9    coordinates: [  0.627374100000000,  0.749652180000000,  0.626207910000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.072709370000000,  0.948693350000000,  0.377575120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.076391070000000,  0.750472890000000,  0.576341860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.627374100000000,  0.250347820000000,  0.126207910000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.677713710000000,  0.954965150000000,  0.377141170000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.055899060000000,  0.444564630000000,  0.868510250000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.072709370000000,  0.051306650000000,  0.877575120000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.322286290000000,  0.954965150000000,  0.122858830000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.681457590000000,  0.230693380000000,  0.680692460000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.076391070000000,  0.249527110000000,  0.076341860000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.318542410000000,  0.769306620000000,  0.319307540000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.923608930000000,  0.750472890000000,  0.923658140000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.672353830000000,  0.451372240000000,  0.872556510000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.927290630000000,  0.948693350000000,  0.122424880000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.677713710000000,  0.045034850000000,  0.877141170000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.327646170000000,  0.451372240000000,  0.627443490000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.055899060000000,  0.555435370000000,  0.368510250000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.322286290000000,  0.045034850000000,  0.622858830000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.318542410000000,  0.230693380000000,  0.819307540000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.681457590000000,  0.769306620000000,  0.180692460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.372625900000000,  0.749652180000000,  0.873792090000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.923608930000000,  0.249527110000000,  0.423658140000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.944100940000000,  0.444564630000000,  0.631489750000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.672353830000000,  0.548627760000000,  0.372556510000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.927290630000000,  0.051306650000000,  0.622424880000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.327646170000000,  0.548627760000000,  0.127443490000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.372625900000000,  0.250347820000000,  0.373792090000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.944100940000000,  0.555435370000000,  0.131489750000000 ]    mass: 15.999400  - symbol: Sb # 37    coordinates: [  0.500000000000000,  0.755152220000000,  0.250000000000000 ]    mass: 121.760000  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.244847780000000,  0.750000000000000 ]    mass: 121.760000  - symbol: Sb # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  - symbol: Sb # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000  - symbol: Ti # 43    coordinates: [  0.000000000000000,  0.238283410000000,  0.750000000000000 ]    mass: 47.867000  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.761716590000000,  0.250000000000000 ]    mass: 47.867000  reciprocal_lattice: # without 2pi  - [     0.135949529158706,     0.000000000000000,     0.095663053993202 ] # a*  - [     0.000000000000000,     0.137066035123396,     0.000000000000000 ] # b*  - [     0.000010981566398,     0.000000000000000,     0.096499101261880 ] # c*unit_cell:  lattice:  - [     7.356260000000000,     0.000000000000000,    -0.000837140000000 ] # a  - [     0.000000000000000,     7.295753460000000,     0.000000000000000 ] # b  - [    -7.292526960000000,     0.000000000000000,    10.363620700000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Nd # 3    coordinates: [  0.000000000000000,  0.732217350000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 3  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.743147390000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 4  - symbol: Nd # 5    coordinates: [  0.500000000000000,  0.256852610000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 6  - symbol: Nd # 7    coordinates: [  0.000000000000000,  0.267782650000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.627374100000000,  0.749652180000000,  0.626207910000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.072709370000000,  0.948693350000000,  0.377575120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.076391070000000,  0.750472890000000,  0.576341860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.627374100000000,  0.250347820000000,  0.126207910000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.677713710000000,  0.954965150000000,  0.377141170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.055899060000000,  0.444564630000000,  0.868510250000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.072709370000000,  0.051306650000000,  0.877575120000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.322286290000000,  0.954965150000000,  0.122858830000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.681457590000000,  0.230693380000000,  0.680692460000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.076391070000000,  0.249527110000000,  0.076341860000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.318542410000000,  0.769306620000000,  0.319307540000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.923608930000000,  0.750472890000000,  0.923658140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.672353830000000,  0.451372240000000,  0.872556510000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.927290630000000,  0.948693350000000,  0.122424880000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.677713710000000,  0.045034850000000,  0.877141170000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.327646170000000,  0.451372240000000,  0.627443490000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.055899060000000,  0.555435370000000,  0.368510250000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.322286290000000,  0.045034850000000,  0.622858830000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.318542410000000,  0.230693380000000,  0.819307540000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.681457590000000,  0.769306620000000,  0.180692460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.372625900000000,  0.749652180000000,  0.873792090000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.923608930000000,  0.249527110000000,  0.423658140000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.944100940000000,  0.444564630000000,  0.631489750000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.672353830000000,  0.548627760000000,  0.372556510000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.927290630000000,  0.051306650000000,  0.622424880000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.327646170000000,  0.548627760000000,  0.127443490000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.372625900000000,  0.250347820000000,  0.373792090000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.944100940000000,  0.555435370000000,  0.131489750000000 ]    mass: 15.999400    reduced_to: 36  - symbol: Sb # 37    coordinates: [  0.500000000000000,  0.755152220000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.244847780000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 39  - symbol: Sb # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 40  - symbol: Ti # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 41  - symbol: Ti # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 42  - symbol: Ti # 43    coordinates: [  0.000000000000000,  0.238283410000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.000000000000000,  0.761716590000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 44supercell:  lattice:  - [     7.356260000000000,     0.000000000000000,    -0.000837140000000 ] # a  - [     0.000000000000000,    14.591506920000000,     0.000000000000000 ] # b  - [    -7.292526960000000,     0.000000000000000,    10.363620700000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Nd # 5    coordinates: [  0.000000000000000,  0.366108675000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 6    coordinates: [  0.000000000000000,  0.866108675000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 5  - symbol: Nd # 7    coordinates: [  0.500000000000000,  0.371573695000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 8    coordinates: [  0.500000000000000,  0.871573695000000,  0.750000000000000 ]    mass: 144.242000    reduced_to: 7  - symbol: Nd # 9    coordinates: [  0.500000000000000,  0.128426305000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 10    coordinates: [  0.500000000000000,  0.628426305000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 9  - symbol: Nd # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 11  - symbol: Nd # 13    coordinates: [  0.000000000000000,  0.133891325000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 14    coordinates: [  0.000000000000000,  0.633891325000000,  0.250000000000000 ]    mass: 144.242000    reduced_to: 13  - symbol: Nd # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: Nd # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.627374100000000,  0.374826090000000,  0.626207910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.627374100000000,  0.874826090000000,  0.626207910000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.072709370000000,  0.474346675000000,  0.377575120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.072709370000000,  0.974346675000000,  0.377575120000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.076391070000000,  0.375236445000000,  0.576341860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.076391070000000,  0.875236445000000,  0.576341860000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.627374100000000,  0.125173910000000,  0.126207910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.627374100000000,  0.625173910000000,  0.126207910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.677713710000000,  0.477482575000000,  0.377141170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.677713710000000,  0.977482575000000,  0.377141170000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.055899060000000,  0.222282315000000,  0.868510250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.055899060000000,  0.722282315000000,  0.868510250000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.072709370000000,  0.025653325000000,  0.877575120000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.072709370000000,  0.525653325000000,  0.877575120000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.322286290000000,  0.477482575000000,  0.122858830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.322286290000000,  0.977482575000000,  0.122858830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.681457590000000,  0.115346690000000,  0.680692460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.681457590000000,  0.615346690000000,  0.680692460000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.076391070000000,  0.124763555000000,  0.076341860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.076391070000000,  0.624763555000000,  0.076341860000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.318542410000000,  0.384653310000000,  0.319307540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.318542410000000,  0.884653310000000,  0.319307540000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.923608930000000,  0.375236445000000,  0.923658140000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.923608930000000,  0.875236445000000,  0.923658140000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.672353830000000,  0.225686120000000,  0.872556510000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.672353830000000,  0.725686120000000,  0.872556510000000 ]    mass: 15.999400    reduced_to: 41  - 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