# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5664366e-7dc2-4489-b98a-7a3978586c5b/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 Be3N2 / Ia-3 (206) / materials id 18337](https://mdr.nims.go.jp/datasets/0d487846-2d76-4a7e-8dfa-a44dac59b913)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.059166425000000,     4.059166425000000,     4.059166425000000 ] # a  - [     4.059166425000000,    -4.059166425000000,     4.059166425000000 ] # b  - [     4.059166425000000,     4.059166425000000,    -4.059166425000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.240262310000000,  0.973899050000000,  0.505909640000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.973899050000000,  0.505909640000000,  0.240262310000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.505909640000000,  0.240262310000000,  0.973899050000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.734352670000000,  0.994090360000000,  0.967989410000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.766363260000000,  0.532010590000000,  0.526100950000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.526100950000000,  0.766363260000000,  0.532010590000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.733636740000000,  0.259737690000000,  0.765647330000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.994090360000000,  0.967989410000000,  0.734352670000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.765647330000000,  0.733636740000000,  0.259737690000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.259737690000000,  0.765647330000000,  0.733636740000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.967989410000000,  0.734352670000000,  0.994090360000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.532010590000000,  0.526100950000000,  0.766363260000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.759737690000000,  0.026100950000000,  0.494090360000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.026100950000000,  0.494090360000000,  0.759737690000000 ]    mass: 9.012182  - symbol: Be # 15    coordinates: [  0.494090360000000,  0.759737690000000,  0.026100950000000 ]    mass: 9.012182  - symbol: Be # 16    coordinates: [  0.265647330000000,  0.005909640000000,  0.032010590000000 ]    mass: 9.012182  - symbol: Be # 17    coordinates: [  0.233636740000000,  0.467989410000000,  0.473899050000000 ]    mass: 9.012182  - symbol: Be # 18    coordinates: [  0.473899050000000,  0.233636740000000,  0.467989410000000 ]    mass: 9.012182  - symbol: Be # 19    coordinates: [  0.266363260000000,  0.740262310000000,  0.234352670000000 ]    mass: 9.012182  - symbol: Be # 20    coordinates: [  0.005909640000000,  0.032010590000000,  0.265647330000000 ]    mass: 9.012182  - symbol: Be # 21    coordinates: [  0.234352670000000,  0.266363260000000,  0.740262310000000 ]    mass: 9.012182  - symbol: Be # 22    coordinates: [  0.740262310000000,  0.234352670000000,  0.266363260000000 ]    mass: 9.012182  - symbol: Be # 23    coordinates: [  0.032010590000000,  0.265647330000000,  0.005909640000000 ]    mass: 9.012182  - symbol: Be # 24    coordinates: [  0.467989410000000,  0.473899050000000,  0.233636740000000 ]    mass: 9.012182  - symbol: N  # 25    coordinates: [  0.978762240000000,  0.250000000000000,  0.228762240000000 ]    mass: 14.006700  - symbol: N  # 26    coordinates: [  0.250000000000000,  0.228762240000000,  0.978762240000000 ]    mass: 14.006700  - symbol: N  # 27    coordinates: [  0.228762240000000,  0.978762240000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 28    coordinates: [  0.750000000000000,  0.271237760000000,  0.521237760000000 ]    mass: 14.006700  - symbol: N  # 29    coordinates: [  0.271237760000000,  0.521237760000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 30    coordinates: [  0.521237760000000,  0.750000000000000,  0.271237760000000 ]    mass: 14.006700  - symbol: N  # 31    coordinates: [  0.021237760000000,  0.750000000000000,  0.771237760000000 ]    mass: 14.006700  - symbol: N  # 32    coordinates: [  0.750000000000000,  0.771237760000000,  0.021237760000000 ]    mass: 14.006700  - symbol: N  # 33    coordinates: [  0.771237760000000,  0.021237760000000,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 34    coordinates: [  0.250000000000000,  0.728762240000000,  0.478762240000000 ]    mass: 14.006700  - symbol: N  # 35    coordinates: [  0.728762240000000,  0.478762240000000,  0.250000000000000 ]    mass: 14.006700  - symbol: N  # 36    coordinates: [  0.478762240000000,  0.250000000000000,  0.728762240000000 ]    mass: 14.006700  - symbol: N  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700  - symbol: N  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: N  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.123177999532256,     0.123177999532256 ] # a*  - [     0.123177999532256,     0.000000000000000,     0.123177999532256 ] # b*  - [     0.123177999532256,     0.123177999532256,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.118332850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.118332850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.118332850000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.119773190000000,  0.386136450000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.886136450000000,  0.354125860000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.354125860000000,  0.619773190000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.113863550000000,  0.854125860000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.645874140000000,  0.880226810000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.886136450000000,  0.645874140000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.145874140000000,  0.619773190000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.854125860000000,  0.880226810000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.113863550000000,  0.145874140000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.119773190000000,  0.613863550000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.880226810000000,  0.113863550000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.880226810000000,  0.886136450000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.380226810000000,  0.113863550000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.613863550000000,  0.145874140000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.145874140000000,  0.880226810000000,  0.613863550000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.386136450000000,  0.645874140000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 17    coordinates: [  0.854125860000000,  0.619773190000000,  0.613863550000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 18    coordinates: [  0.613863550000000,  0.854125860000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 19    coordinates: [  0.354125860000000,  0.880226810000000,  0.386136450000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 20    coordinates: [  0.645874140000000,  0.619773190000000,  0.386136450000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 21    coordinates: [  0.386136450000000,  0.354125860000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 22    coordinates: [  0.380226810000000,  0.886136450000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 22  - symbol: Be # 23    coordinates: [  0.619773190000000,  0.386136450000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 24    coordinates: [  0.619773190000000,  0.613863550000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 24  - symbol: Be # 25    coordinates: [  0.619773190000000,  0.886136450000000,  0.354125860000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 26    coordinates: [  0.386136450000000,  0.854125860000000,  0.119773190000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 27    coordinates: [  0.854125860000000,  0.119773190000000,  0.386136450000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 28    coordinates: [  0.613863550000000,  0.354125860000000,  0.380226810000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 29    coordinates: [  0.145874140000000,  0.380226810000000,  0.386136450000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 30    coordinates: [  0.386136450000000,  0.145874140000000,  0.380226810000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 31    coordinates: [  0.645874140000000,  0.119773190000000,  0.613863550000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 32    coordinates: [  0.354125860000000,  0.380226810000000,  0.613863550000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 33    coordinates: [  0.613863550000000,  0.645874140000000,  0.119773190000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 34    coordinates: [  0.619773190000000,  0.113863550000000,  0.145874140000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 35    coordinates: [  0.380226810000000,  0.613863550000000,  0.354125860000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 36    coordinates: [  0.380226810000000,  0.386136450000000,  0.145874140000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 37    coordinates: [  0.880226810000000,  0.613863550000000,  0.145874140000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 38    coordinates: [  0.113863550000000,  0.645874140000000,  0.380226810000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 39    coordinates: [  0.645874140000000,  0.380226810000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 40    coordinates: [  0.886136450000000,  0.145874140000000,  0.119773190000000 ]    mass: 9.012182    reduced_to: 16  - symbol: Be # 41    coordinates: [  0.354125860000000,  0.119773190000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 17  - symbol: Be # 42    coordinates: [  0.113863550000000,  0.354125860000000,  0.119773190000000 ]    mass: 9.012182    reduced_to: 18  - symbol: Be # 43    coordinates: [  0.854125860000000,  0.380226810000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 19  - symbol: Be # 44    coordinates: [  0.145874140000000,  0.119773190000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 20  - symbol: Be # 45    coordinates: [  0.886136450000000,  0.854125860000000,  0.380226810000000 ]    mass: 9.012182    reduced_to: 21  - symbol: Be # 46    coordinates: [  0.880226810000000,  0.386136450000000,  0.354125860000000 ]    mass: 9.012182    reduced_to: 22  - symbol: Be # 47    coordinates: [  0.119773190000000,  0.886136450000000,  0.145874140000000 ]    mass: 9.012182    reduced_to: 23  - symbol: Be # 48    coordinates: [  0.119773190000000,  0.113863550000000,  0.354125860000000 ]    mass: 9.012182    reduced_to: 24  - symbol: N  # 49    coordinates: [  0.250000000000000,  0.978762240000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 50    coordinates: [  0.478762240000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 51    coordinates: [  0.500000000000000,  0.750000000000000,  0.478762240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 52    coordinates: [  0.021237760000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 53    coordinates: [  0.000000000000000,  0.750000000000000,  0.521237760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 54    coordinates: [  0.250000000000000,  0.021237760000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 54  - symbol: N  # 55    coordinates: [  0.250000000000000,  0.521237760000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 56    coordinates: [  0.021237760000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 56  - symbol: N  # 57    coordinates: [  0.000000000000000,  0.750000000000000,  0.021237760000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 58    coordinates: [  0.478762240000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 59    coordinates: [  0.500000000000000,  0.750000000000000,  0.978762240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 60    coordinates: [  0.250000000000000,  0.478762240000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 60  - symbol: N  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 62  - symbol: N  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 64  - symbol: N  # 65    coordinates: [  0.750000000000000,  0.478762240000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 49  - symbol: N  # 66    coordinates: [  0.978762240000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 50  - symbol: N  # 67    coordinates: [  0.000000000000000,  0.250000000000000,  0.978762240000000 ]    mass: 14.006700    reduced_to: 51  - symbol: N  # 68    coordinates: [  0.521237760000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 52  - symbol: N  # 69    coordinates: [  0.500000000000000,  0.250000000000000,  0.021237760000000 ]    mass: 14.006700    reduced_to: 53  - symbol: N  # 70    coordinates: [  0.750000000000000,  0.521237760000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 54  - symbol: N  # 71    coordinates: [  0.750000000000000,  0.021237760000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 55  - symbol: N  # 72    coordinates: [  0.521237760000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 56  - symbol: N  # 73    coordinates: [  0.500000000000000,  0.250000000000000,  0.521237760000000 ]    mass: 14.006700    reduced_to: 57  - symbol: N  # 74    coordinates: [  0.978762240000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 58  - symbol: N  # 75    coordinates: [  0.000000000000000,  0.250000000000000,  0.478762240000000 ]    mass: 14.006700    reduced_to: 59  - symbol: N  # 76    coordinates: [  0.750000000000000,  0.978762240000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 60  - symbol: N  # 77    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 61  - symbol: N  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 62  - symbol: N  # 79    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 63  - symbol: N  # 80    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 64supercell:  lattice:  - [     8.118332850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.118332850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.118332850000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.119773190000000,  0.386136450000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.886136450000000,  0.354125860000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.354125860000000,  0.619773190000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.113863550000000,  0.854125860000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.645874140000000,  0.880226810000000,  0.886136450000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.886136450000000,  0.645874140000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.145874140000000,  0.619773190000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.854125860000000,  0.880226810000000,  0.113863550000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.113863550000000,  0.145874140000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.119773190000000,  0.613863550000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.880226810000000,  0.113863550000000,  0.854125860000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.880226810000000,  0.886136450000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.380226810000000,  0.113863550000000,  0.645874140000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.613863550000000,  0.145874140000000,  0.880226810000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Be # 15    coordinates: [  0.145874140000000,  0.880226810000000,  0.613863550000000 ]    mass: 9.012182    reduced_to: 15  - symbol: Be # 16    coordinates: [  0.386136450000000,  0.645874140000000,  0.619773190000000 ]    mass: 9.012182    reduced_to: 16  - 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