# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3655319-3d53-4b30-857e-67f717051db7/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 RbN3 / P4/mmm (123) / materials id 581833](https://mdr.nims.go.jp/datasets/2c6af05d-b750-4dcb-940b-cc38103a1a16)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     3.748211670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.748211670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.554364059999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.213441770000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.786558230000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.266793897474846,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.266793897474846,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.180038612737243 ] # c*unit_cell:  lattice:  - [     3.748211670000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.748211670000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.554364060000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.213441770000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.786558230000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 4supercell:  lattice:  - [    11.244635010000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.244635010000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.663092180000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.166666666666667,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.500000000000000,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 3    coordinates: [  0.833333333333333,  0.166666666666667,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.166666666666667,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.833333333333333,  0.500000000000000,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 7    coordinates: [  0.166666666666667,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 9    coordinates: [  0.833333333333333,  0.833333333333333,  0.166666666666667 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.833333333333333 ]    mass: 85.467800    reduced_to: 1  - symbol: N  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.071147256666667 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.404480590000000 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.737813923333333 ]    mass: 14.006700    reduced_to: 28  - symbol: N  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.262186076666667 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.595519410000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.928852743333333 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.333333333333333 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82  - symbol: N  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.666666666666667 ]    mass: 14.006700    reduced_to: 82born_effective_charge:- # 1 (Rb)  - [  1.239084310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.239084310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.496810040000000 ]- # 2 (N)  - [ -0.543551330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.543551330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.546193100000000 ]- # 3 (N)  - [ -0.543551330000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.543551330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.546193100000000 ]- # 4 (N)  - [ -0.151981640000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.151981640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.595576160000000 ]dielectric_constant:  - [  2.076691980000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.076691980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.422158790000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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