# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef735fab-f72e-40f6-b017-4cdd2e95c366/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 H2 / Im-3m (229) / materials id 632250](https://mdr.nims.go.jp/datasets/2048e9b9-0f07-4961-8f9d-65d891646b4f)

## 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: "Im-3m"  number: 229  Hall_symbol: "-I 4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [    -0.886763440000000,     0.886763440000000,     0.886763440000000 ] # a  - [     0.886763440000000,    -0.886763440000000,     0.886763440000000 ] # b  - [     0.886763440000000,     0.886763440000000,    -0.886763440000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.563848234428790,     0.563848234428790 ] # a*  - [     0.563848234428790,     0.000000000000000,     0.563848234428790 ] # b*  - [     0.563848234428790,     0.563848234428790,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     1.773526880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     1.773526880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     1.773526880000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1supercell:  lattice:  - [     7.094107520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.094107520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.094107520000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 66    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 67    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 68    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 70    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 71    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 72    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 73    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 74    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 75    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 77    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 78    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 79    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 80    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 82    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 83    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 84    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 85    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 86    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 87    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 88    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 89    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 90    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 91    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 92    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 93    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 94    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 95    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 97    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 98    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 99    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 100    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 101    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 102    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 103    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 104    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 105    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 106    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 107    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 108    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 109    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 110    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 111    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 112    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 113    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 114    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 115    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 116    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 117    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 118    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 119    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 120    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 121    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 122    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 123    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 124    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 125    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 126    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 127    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 128    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 1born_effective_charge:- # 1 (H)  - 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