# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e27e842d-e290-46e2-95a0-89c534570f27/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 CsNaTiO3 / Cmcm (63) / materials id 560791](https://mdr.nims.go.jp/datasets/98101eca-4398-4f15-8627-16abc9ebe24f)

## 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,   3 ]primitive_cell:  lattice:  - [     2.993232185000000,    -5.583238655000000,     0.000000000000000 ] # a  - [     2.993232185000000,     5.583238655000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.608424699999999 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.733128920000000,  0.266871080000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.266871080000000,  0.733128920000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Na # 3    coordinates: [  0.574183160000000,  0.425816840000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.425816840000000,  0.574183160000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Ti # 5    coordinates: [  0.951240430000000,  0.048759570000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 6    coordinates: [  0.048759570000000,  0.951240430000000,  0.750000000000000 ]    mass: 47.867000  - symbol: O  # 7    coordinates: [  0.793748510000000,  0.206251490000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.212033140000000,  0.212033140000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.787966860000000,  0.787966860000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.212033140000000,  0.212033140000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.787966860000000,  0.787966860000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.206251490000000,  0.793748510000000,  0.750000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.167043506516351,    -0.089553757397103,     0.000000000000000 ] # a*  - [     0.167043506516351,     0.089553757397103,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178303187345994 ] # c*unit_cell:  lattice:  - [     5.986464370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.166477309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.608424700000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.266871080000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.233128920000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.500000000000000,  0.766871080000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.000000000000000,  0.733128920000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Na # 5    coordinates: [  0.000000000000000,  0.425816840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.074183160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.925816840000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.574183160000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Ti # 9    coordinates: [  0.000000000000000,  0.048759570000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.451240430000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.500000000000000,  0.548759570000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 12    coordinates: [  0.000000000000000,  0.951240430000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.206251490000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.212033140000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.787966860000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.212033140000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.787966860000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.293748510000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.706251490000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 20    coordinates: [  0.712033140000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 21    coordinates: [  0.287966860000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 22    coordinates: [  0.712033140000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 23    coordinates: [  0.287966860000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.793748510000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18supercell:  lattice:  - [    11.972928740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.166477309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.825274099999998 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.266871080000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.266871080000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.266871080000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.500000000000000,  0.266871080000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.266871080000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.266871080000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 7    coordinates: [  0.250000000000000,  0.233128920000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.233128920000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 9    coordinates: [  0.250000000000000,  0.233128920000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 10    coordinates: [  0.750000000000000,  0.233128920000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 11    coordinates: [  0.250000000000000,  0.233128920000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 12    coordinates: [  0.750000000000000,  0.233128920000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 13    coordinates: [  0.250000000000000,  0.766871080000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 14    coordinates: [  0.750000000000000,  0.766871080000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 15    coordinates: [  0.250000000000000,  0.766871080000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 16    coordinates: [  0.750000000000000,  0.766871080000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 17    coordinates: [  0.250000000000000,  0.766871080000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 18    coordinates: [  0.750000000000000,  0.766871080000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 19    coordinates: [  0.000000000000000,  0.733128920000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 20    coordinates: [  0.500000000000000,  0.733128920000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 21    coordinates: [  0.000000000000000,  0.733128920000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 22    coordinates: [  0.500000000000000,  0.733128920000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 23    coordinates: [  0.000000000000000,  0.733128920000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 24    coordinates: [  0.500000000000000,  0.733128920000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.425816840000000,  0.083333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.425816840000000,  0.083333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.425816840000000,  0.416666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.425816840000000,  0.416666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.425816840000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 30    coordinates: [  0.500000000000000,  0.425816840000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 31    coordinates: [  0.250000000000000,  0.074183160000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.750000000000000,  0.074183160000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 33    coordinates: [  0.250000000000000,  0.074183160000000,  0.583333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 34    coordinates: [  0.750000000000000,  0.074183160000000,  0.583333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 35    coordinates: [  0.250000000000000,  0.074183160000000,  0.916666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.074183160000000,  0.916666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 37    coordinates: [  0.250000000000000,  0.925816840000000,  0.083333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 38    coordinates: [  0.750000000000000,  0.925816840000000,  0.083333333333333 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 39    coordinates: [  0.250000000000000,  0.925816840000000,  0.416666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 40    coordinates: [  0.750000000000000,  0.925816840000000,  0.416666666666667 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 41    coordinates: [  0.250000000000000,  0.925816840000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 42    coordinates: [  0.750000000000000,  0.925816840000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 43    coordinates: [  0.000000000000000,  0.574183160000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 44    coordinates: [  0.500000000000000,  0.574183160000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 45    coordinates: [  0.000000000000000,  0.574183160000000,  0.583333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 46    coordinates: [  0.500000000000000,  0.574183160000000,  0.583333333333333 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 47    coordinates: [  0.000000000000000,  0.574183160000000,  0.916666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 48    coordinates: [  0.500000000000000,  0.574183160000000,  0.916666666666667 ]    mass: 22.989769    reduced_to: 31  - symbol: Ti # 49    coordinates: [  0.000000000000000,  0.048759570000000,  0.083333333333333 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.500000000000000,  0.048759570000000,  0.083333333333333 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 51    coordinates: [  0.000000000000000,  0.048759570000000,  0.416666666666667 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 52    coordinates: [  0.500000000000000,  0.048759570000000,  0.416666666666667 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 53    coordinates: [  0.000000000000000,  0.048759570000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 54    coordinates: [  0.500000000000000,  0.048759570000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 55    coordinates: [  0.250000000000000,  0.451240430000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 56    coordinates: [  0.750000000000000,  0.451240430000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 57    coordinates: [  0.250000000000000,  0.451240430000000,  0.583333333333333 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 58    coordinates: [  0.750000000000000,  0.451240430000000,  0.583333333333333 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 59    coordinates: [  0.250000000000000,  0.451240430000000,  0.916666666666667 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 60    coordinates: [  0.750000000000000,  0.451240430000000,  0.916666666666667 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 61    coordinates: [  0.250000000000000,  0.548759570000000,  0.083333333333333 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 62    coordinates: [  0.750000000000000,  0.548759570000000,  0.083333333333333 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 63    coordinates: [  0.250000000000000,  0.548759570000000,  0.416666666666667 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 64    coordinates: [  0.750000000000000,  0.548759570000000,  0.416666666666667 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 65    coordinates: [  0.250000000000000,  0.548759570000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 66    coordinates: [  0.750000000000000,  0.548759570000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 67    coordinates: [  0.000000000000000,  0.951240430000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 68    coordinates: [  0.500000000000000,  0.951240430000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 69    coordinates: [  0.000000000000000,  0.951240430000000,  0.583333333333333 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 70    coordinates: [  0.500000000000000,  0.951240430000000,  0.583333333333333 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 71    coordinates: [  0.000000000000000,  0.951240430000000,  0.916666666666667 ]    mass: 47.867000    reduced_to: 55  - symbol: Ti # 72    coordinates: [  0.500000000000000,  0.951240430000000,  0.916666666666667 ]    mass: 47.867000    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.206251490000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.500000000000000,  0.206251490000000,  0.083333333333333 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.000000000000000,  0.206251490000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.206251490000000,  0.416666666666667 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.206251490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.206251490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.106016570000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 80    coordinates: [  0.606016570000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 81    coordinates: [  0.106016570000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 82    coordinates: [  0.606016570000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 83    coordinates: [  0.106016570000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 84    coordinates: [  0.606016570000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 79  - symbol: O  # 85    coordinates: [  0.393983430000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.893983430000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.393983430000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.893983430000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.393983430000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.893983430000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.106016570000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.606016570000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.106016570000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.606016570000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.106016570000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.606016570000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.393983430000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 97  - 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