# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ebb871d-c555-4460-b631-0f3393e0761d/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 Rb3Na(RuO4)2 / P-3m1 (164) / materials id 12046](https://mdr.nims.go.jp/datasets/e7f630cb-d0fa-49a4-aee0-9ef9c992f1fe)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.014192560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.007096280000000,     5.208443540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.955818950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.176129280000000,  0.823870720000000,  0.692744320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.647741440000000,  0.823870720000000,  0.692744320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.176129280000000,  0.352258560000000,  0.692744320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.823870720000000,  0.176129280000000,  0.307255680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.823870720000000,  0.647741440000000,  0.307255680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.352258560000000,  0.176129280000000,  0.307255680000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.998347500000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.001652500000000 ]    mass: 15.999400  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Rb # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.653289740000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.346710260000000 ]    mass: 85.467800  - symbol: Ru # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.217642880000000 ]    mass: 101.070000  - symbol: Ru # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.782357120000000 ]    mass: 101.070000  reciprocal_lattice: # without 2pi  - [     0.166273359228791,     0.095997968713701,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.191995937427403,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.125694162509819 ] # c*unit_cell:  lattice:  - [     6.014192560000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.007096280000000,     5.208443540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.955818950000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.176129280000000,  0.823870720000000,  0.692744320000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.647741440000000,  0.823870720000000,  0.692744320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.176129280000000,  0.352258560000000,  0.692744320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.823870720000000,  0.176129280000000,  0.307255680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.823870720000000,  0.647741440000000,  0.307255680000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.352258560000000,  0.176129280000000,  0.307255680000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.998347500000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.001652500000000 ]    mass: 15.999400    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.653289740000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 11  - symbol: Rb # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.346710260000000 ]    mass: 85.467800    reduced_to: 12  - symbol: Ru # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.217642880000000 ]    mass: 101.070000    reduced_to: 13  - symbol: Ru # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.782357120000000 ]    mass: 101.070000    reduced_to: 14supercell:  lattice:  - [    12.028385119999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.014192560000000,    10.416887080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.911637900000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.088064640000000,  0.411935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.588064640000000,  0.411935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.088064640000000,  0.911935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.588064640000000,  0.911935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.088064640000000,  0.411935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.588064640000000,  0.411935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.088064640000000,  0.911935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.588064640000000,  0.911935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.323870720000000,  0.411935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.823870720000000,  0.411935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.323870720000000,  0.911935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.823870720000000,  0.911935360000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.323870720000000,  0.411935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.823870720000000,  0.411935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.323870720000000,  0.911935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.823870720000000,  0.911935360000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.088064640000000,  0.176129280000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.588064640000000,  0.176129280000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.088064640000000,  0.676129280000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.588064640000000,  0.676129280000000,  0.346372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.088064640000000,  0.176129280000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.588064640000000,  0.176129280000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.088064640000000,  0.676129280000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.588064640000000,  0.676129280000000,  0.846372160000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.411935360000000,  0.088064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.911935360000000,  0.088064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.411935360000000,  0.588064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.911935360000000,  0.588064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.411935360000000,  0.088064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.911935360000000,  0.088064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.411935360000000,  0.588064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.911935360000000,  0.588064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.411935360000000,  0.323870720000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.911935360000000,  0.323870720000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.411935360000000,  0.823870720000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.911935360000000,  0.823870720000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.411935360000000,  0.323870720000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.911935360000000,  0.323870720000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.411935360000000,  0.823870720000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.911935360000000,  0.823870720000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.176129280000000,  0.088064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.676129280000000,  0.088064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.176129280000000,  0.588064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.676129280000000,  0.588064640000000,  0.153627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.176129280000000,  0.088064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.676129280000000,  0.088064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.176129280000000,  0.588064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.676129280000000,  0.588064640000000,  0.653627840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.499173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.499173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.499173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.499173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.999173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.999173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.999173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.999173750000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.166666665000000,  0.333333335000000,  0.000826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.666666665000000,  0.333333335000000,  0.000826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.166666665000000,  0.833333335000000,  0.000826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.666666665000000,  0.833333335000000,  0.000826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.166666665000000,  0.333333335000000,  0.500826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.666666665000000,  0.333333335000000,  0.500826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.166666665000000,  0.833333335000000,  0.500826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.666666665000000,  0.833333335000000,  0.500826250000000 ]    mass: 15.999400    reduced_to: 57  - symbol: Na # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Na # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 65  - symbol: Rb # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.326644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.326644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.326644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.326644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 77    coordinates: [  0.333333335000000,  0.166666665000000,  0.826644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 78    coordinates: [  0.833333335000000,  0.166666665000000,  0.826644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 79    coordinates: [  0.333333335000000,  0.666666665000000,  0.826644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 80    coordinates: [  0.833333335000000,  0.666666665000000,  0.826644870000000 ]    mass: 85.467800    reduced_to: 73  - symbol: Rb # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 81  - symbol: Rb # 89    coordinates: [  0.166666665000000,  0.333333335000000,  0.173355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 90    coordinates: [  0.666666665000000,  0.333333335000000,  0.173355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 91    coordinates: [  0.166666665000000,  0.833333335000000,  0.173355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 92    coordinates: [  0.666666665000000,  0.833333335000000,  0.173355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 93    coordinates: [  0.166666665000000,  0.333333335000000,  0.673355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 94    coordinates: [  0.666666665000000,  0.333333335000000,  0.673355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 95    coordinates: [  0.166666665000000,  0.833333335000000,  0.673355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Rb # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.673355130000000 ]    mass: 85.467800    reduced_to: 89  - symbol: Ru # 97    coordinates: [  0.333333335000000,  0.166666665000000,  0.108821440000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 98    coordinates: [  0.833333335000000,  0.166666665000000,  0.108821440000000 ]    mass: 101.070000    reduced_to: 97  - symbol: Ru # 99    coordinates: [  0.333333335000000,  0.666666665000000,  0.108821440000000 ]    mass: 101.070000    reduced_to: 97  - 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