# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6dff3254-10cb-4890-820b-35073ddd7c8b/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 Na3Rh(NO2)6 / R-3m (166) / materials id 14374](https://mdr.nims.go.jp/datasets/1c8f117e-e416-4ab9-82e9-36ee6fda4c93)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.969445203333337,     2.291760259999998,     4.959636416666661 ] # a  - [    -3.969445206666662,     2.291760259999998,     4.959636416666661 ] # b  - [     0.000000003333337,    -4.583520520000002,     4.959636416666661 ] # c  points:  - symbol: N  # 1    coordinates: [  0.799110870000000,  0.174319090000001,  0.799110870000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.799110870000000,  0.799110880000001,  0.174319080000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.174319080000000,  0.799110880000001,  0.799110870000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.825680920000000,  0.200889110000000,  0.200889130000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.200889130000000,  0.825680900000000,  0.200889130000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.200889130000000,  0.200889110000000,  0.825680920000000 ]    mass: 14.006700  - symbol: O  # 7    coordinates: [  0.911872430000000,  0.282632010000000,  0.282632030000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.088127570000000,  0.717367990000000,  0.717367960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.717367960000000,  0.717367990000000,  0.088127570000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.717367960000000,  0.088127600000000,  0.717367960000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.241377370000000,  0.626208080000000,  0.241377370000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.241377370000000,  0.241377350000000,  0.626208100000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.626208100000000,  0.241377350000000,  0.241377370000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.373791890000000,  0.758622650000001,  0.758622630000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.758622630000000,  0.373791910000001,  0.758622630000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.758622630000000,  0.758622650000001,  0.373791890000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.282632030000000,  0.911872410000000,  0.282632030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.282632030000000,  0.282632010000000,  0.911872430000000 ]    mass: 15.999400  - symbol: Na # 19    coordinates: [  0.734405190000000,  0.734405200000001,  0.734405190000000 ]    mass: 22.989769  - symbol: Na # 20    coordinates: [  0.265594800000000,  0.265594810000003,  0.265594800000000 ]    mass: 22.989769  - symbol: Na # 21    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Rh # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500  reciprocal_lattice: # without 2pi  - [     0.125962187201927,     0.072724302705469,     0.067209227719431 ] # a*  - [    -0.125962187201927,     0.072724302522258,     0.067209227719431 ] # b*  - [    -0.000000000000000,    -0.145448605227727,     0.067209227719431 ] # c*unit_cell:  lattice:  - [     7.938890410000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.969445210000000,     6.875280780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.878909250000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.541597260000000,  0.458402740000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.541597260000000,  0.083194530000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.916805470000000,  0.458402740000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.749861200000000,  0.874930590000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.125069410000000,  0.874930590000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.125069410000000,  0.250138800000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.208263920000000,  0.791736080000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.208263920000000,  0.416527870000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 9    coordinates: [  0.583472130000000,  0.791736080000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 10    coordinates: [  0.416527870000000,  0.208263920000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 11    coordinates: [  0.791736080000000,  0.208263920000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 12    coordinates: [  0.791736080000000,  0.583472130000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.874930590000000,  0.125069410000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.874930590000000,  0.749861200000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250138800000000,  0.125069410000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.083194530000000,  0.541597260000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.458402740000000,  0.541597260000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.458402740000000,  0.916805470000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.752826940000000,  0.876413460000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.913839730000000,  0.456919880000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.543080120000000,  0.086160270000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.543080120000000,  0.456919880000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.205056430000000,  0.794943570000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.205056430000000,  0.410112840000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.589887160000000,  0.794943570000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.076779500000000,  0.538389760000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.461610240000000,  0.538389760000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.461610240000000,  0.923220500000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.123586540000000,  0.876413460000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.123586540000000,  0.247173060000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.419493600000000,  0.209746790000000,  0.492378830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.580506400000000,  0.790253210000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.209746790000000,  0.419493600000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.209746790000000,  0.790253210000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.871723100000000,  0.128276900000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.871723100000000,  0.743446170000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.256553830000000,  0.128276900000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.743446170000000,  0.871723100000000,  0.630345730000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.128276900000000,  0.871723100000000,  0.630345730000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.128276900000000,  0.256553830000000,  0.630345730000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.790253210000000,  0.209746790000000,  0.492378830000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.790253210000000,  0.580506400000000,  0.492378830000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.086160270000000,  0.543080120000000,  0.825712160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.247173060000000,  0.123586540000000,  0.840954510000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.876413460000000,  0.752826940000000,  0.840954510000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.876413460000000,  0.123586540000000,  0.840954510000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.538389760000000,  0.461610240000000,  0.702987610000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.538389760000000,  0.076779500000000,  0.702987610000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 49    coordinates: [  0.923220500000000,  0.461610240000000,  0.702987610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.410112840000000,  0.205056430000000,  0.963679060000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.794943570000000,  0.205056430000000,  0.963679060000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.794943570000000,  0.589887160000000,  0.963679060000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.456919880000000,  0.543080120000000,  0.825712160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.456919880000000,  0.913839730000000,  0.825712160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: Na # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.401071860000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.333333330000000,  0.666666670000000,  0.932261470000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 57    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.734405190000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.265594810000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 61    coordinates: [  0.666666670000000,  0.333333330000000,  0.067738530000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.666666670000000,  0.333333330000000,  0.598928140000000 ]    mass: 22.989769    reduced_to: 56  - symbol: Na # 63    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Rh # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 64  - symbol: Rh # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 102.905500    reduced_to: 64  - symbol: Rh # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 102.905500    reduced_to: 64supercell:  lattice:  - [     7.938890410000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.969445210000000,     6.875280780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.878909250000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.541597260000000,  0.458402740000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.541597260000000,  0.083194530000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.916805470000000,  0.458402740000000,  0.257513610000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.749861200000000,  0.874930590000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.125069410000000,  0.874930590000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.125069410000000,  0.250138800000000,  0.075819720000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.208263920000000,  0.791736080000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.208263920000000,  0.416527870000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 9    coordinates: [  0.583472130000000,  0.791736080000000,  0.590846940000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 10    coordinates: [  0.416527870000000,  0.208263920000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 11    coordinates: [  0.791736080000000,  0.208263920000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 12    coordinates: [  0.791736080000000,  0.583472130000000,  0.409153060000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 13    coordinates: [  0.874930590000000,  0.125069410000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 14    coordinates: [  0.874930590000000,  0.749861200000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 15    coordinates: [  0.250138800000000,  0.125069410000000,  0.924180280000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 16    coordinates: [  0.083194530000000,  0.541597260000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 17    coordinates: [  0.458402740000000,  0.541597260000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 18    coordinates: [  0.458402740000000,  0.916805470000000,  0.742486390000000 ]    mass: 14.006700    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.752826940000000,  0.876413460000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.913839730000000,  0.456919880000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.543080120000000,  0.086160270000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.543080120000000,  0.456919880000000,  0.174287840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.205056430000000,  0.794943570000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.205056430000000,  0.410112840000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.589887160000000,  0.794943570000000,  0.036320940000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.076779500000000,  0.538389760000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.461610240000000,  0.538389760000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.461610240000000,  0.923220500000000,  0.297012390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.123586540000000,  0.876413460000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.123586540000000,  0.247173060000000,  0.159045490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.419493600000000,  0.209746790000000,  0.492378830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.580506400000000,  0.790253210000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.209746790000000,  0.419493600000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.209746790000000,  0.790253210000000,  0.507621170000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.871723100000000,  0.128276900000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.871723100000000,  0.743446170000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.256553830000000,  0.128276900000000,  0.369654270000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.743446170000000,  0.871723100000000,  0.630345730000000 ]    mass: 15.999400    reduced_to: 26  - 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