# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/330a7aff-65cf-4ace-9053-c6990830e897/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 NaTaN2 / R-3m (166) / materials id 5475](https://mdr.nims.go.jp/datasets/2d6df2a2-72af-4882-90fe-6c3a3331b372)

## 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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.555957346666668,     0.898332389999999,     5.638897526666661 ] # a  - [    -1.555957343333332,     0.898332389999999,     5.638897526666661 ] # b  - [    -0.000000003333332,    -1.796664780000001,     5.638897526666661 ] # c  points:  - symbol: N  # 1    coordinates: [  0.268846530000000,  0.268846540000003,  0.268846530000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.731153470000000,  0.731153470000002,  0.731153470000000 ]    mass: 14.006700  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.499999990000003,  0.500000000000000 ]    mass: 22.989769  - symbol: Ta # 4    coordinates: [  1.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.321345570048387,     0.185528951183749,     0.059113209941656 ] # a*  - [    -0.321345570048387,     0.185528952376127,     0.059113209941657 ] # b*  - [     0.000000000000000,    -0.371057903559877,     0.059113209941656 ] # c*unit_cell:  lattice:  - [     3.111914690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.555957340000000,     2.694997170000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.916692579999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.731153470000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.064486800000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.397820140000000 ]    mass: 14.006700    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Ta # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 10supercell:  lattice:  - [     9.335744070000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.667872020000000,     8.084991510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.916692579999999 ] # c  points:  - symbol: N  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.935513200000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.731153470000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.268846530000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.064486800000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.602179860000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: N  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.397820140000000 ]    mass: 14.006700    reduced_to: 10  - symbol: Na # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Na # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 55  - symbol: Ta # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82  - symbol: Ta # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 180.947880    reduced_to: 82displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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