# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ec70371-000f-4c44-a516-d6cd05b66d77/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

[Phono3py input data to calculate lattice thermal conductvities for rocksalt-KH](https://mdr.nims.go.jp/datasets/0bcf7489-24ad-4c1a-a0ff-61514d29e011)

## Fulltext

phono3py:  version: 2.3.0  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652physical_unit:  atomic_mass: "AMU"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.816214819975083,     2.816214819975083 ] # a  - [     2.816214819975083,     0.000000000000000,     2.816214819975083 ] # b  - [     2.816214819975083,     2.816214819975083,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.177543274203927,     0.177543274203927,     0.177543274203927 ] # a*  - [     0.177543274203927,    -0.177543274203927,     0.177543274203927 ] # b*  - [     0.177543274203927,     0.177543274203927,    -0.177543274203927 ] # c*unit_cell:  lattice:  - [     5.632429639950167,    -0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.632429639950167,    -0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     5.632429639950167 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: H  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5supercell:  lattice:  - [    11.264859279900334,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.264859279900334,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.264859279900334 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: H  # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.816214819975083,     2.816214819975083 ] # a  - [     2.816214819975083,     0.000000000000000,     2.816214819975083 ] # b  - [     2.816214819975083,     2.816214819975083,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940  reciprocal_lattice: # without 2pi  - [    -0.177543274203927,     0.177543274203927,     0.177543274203927 ] # a*  - [     0.177543274203927,    -0.177543274203927,     0.177543274203927 ] # b*  - [     0.177543274203927,     0.177543274203927,    -0.177543274203927 ] # c*phonon_supercell:  lattice:  - [    22.529718559800667,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.529718559800667,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.529718559800667 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - 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symbol: H  # 370    coordinates: [  0.375000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 371    coordinates: [  0.625000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 372    coordinates: [  0.875000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 373    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 374    coordinates: [  0.375000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 375    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 376    coordinates: [  0.875000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 377    coordinates: [  0.125000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 378    coordinates: [  0.375000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 379    coordinates: [  0.625000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 380    coordinates: [  0.875000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 381    coordinates: [  0.125000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 382    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 383    coordinates: [  0.625000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 384    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 385    coordinates: [  0.000000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 386    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 387    coordinates: [  0.500000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 388    coordinates: [  0.750000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 389    coordinates: [  0.000000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 390    coordinates: [  0.250000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 391    coordinates: [  0.500000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 392    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 393    coordinates: [  0.000000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 394    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 395    coordinates: [  0.500000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 396    coordinates: [  0.750000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 397    coordinates: [  0.000000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 398    coordinates: [  0.250000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 399    coordinates: [  0.500000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 400    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 401    coordinates: [  0.000000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 402    coordinates: [  0.250000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 403    coordinates: [  0.500000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 404    coordinates: [  0.750000000000000,  0.125000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 405    coordinates: [  0.000000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 406    coordinates: [  0.250000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 407    coordinates: [  0.500000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 408    coordinates: [  0.750000000000000,  0.375000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 409    coordinates: [  0.000000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 410    coordinates: [  0.250000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 411    coordinates: [  0.500000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 412    coordinates: [  0.750000000000000,  0.625000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 413    coordinates: [  0.000000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 414    coordinates: [  0.250000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 415    coordinates: [  0.500000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 416    coordinates: [  0.750000000000000,  0.875000000000000,  0.250000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 417    coordinates: [  0.000000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 418    coordinates: [  0.250000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 419    coordinates: [  0.500000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 420    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 421    coordinates: [  0.000000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 422    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 423    coordinates: [  0.500000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 424    coordinates: [  0.750000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 425    coordinates: [  0.000000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 426    coordinates: [  0.250000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 427    coordinates: [  0.500000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 428    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 429    coordinates: [  0.000000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 430    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 431    coordinates: [  0.500000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 432    coordinates: [  0.750000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 433    coordinates: [  0.000000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 434    coordinates: [  0.250000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 435    coordinates: [  0.500000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 436    coordinates: [  0.750000000000000,  0.125000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 437    coordinates: [  0.000000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 438    coordinates: [  0.250000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 439    coordinates: [  0.500000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 440    coordinates: [  0.750000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 441    coordinates: [  0.000000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 442    coordinates: [  0.250000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 443    coordinates: [  0.500000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 444    coordinates: [  0.750000000000000,  0.625000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 445    coordinates: [  0.000000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 446    coordinates: [  0.250000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 447    coordinates: [  0.500000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 448    coordinates: [  0.750000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 449    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 450    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 451    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 452    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 453    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 454    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 455    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 456    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 457    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 458    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 459    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 460    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 461    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 462    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 463    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 464    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 465    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 466    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 467    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 468    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 469    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 470    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 471    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 472    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 473    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 474    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 475    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 476    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 477    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 478    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 479    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 480    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 481    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 482    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 483    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 484    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 485    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 486    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 487    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 488    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 489    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 490    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 491    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 492    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 493    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 494    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 495    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 496    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 497    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 498    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 499    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 500    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 501    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 502    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 503    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 504    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - symbol: H  # 505    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - 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[  0.000000000000000,  0.982440250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.982440250000000 ]- # 2 (H)  - [ -0.982440250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -0.982440250000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -0.982440250000000 ]dielectric_constant:  - [  2.841631170000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.841631170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.841631170000000 ]phonon_displacements:- atom:    1  displacement:    [  0.0300000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  forces:  - [ -0.0522140700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0014322200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0004543600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0014565400000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0006010400000000, -0.0000025400000000,  0.0000000000000000 ]  - 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