# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/51ac89e2-a163-4c52-942b-968416fe40c4/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 conductivities for rocksalt-KH (PBE)](https://mdr.nims.go.jp/datasets/db2f815c-7fbb-4877-abfa-c2863fe1cedb)

## Fulltext

phono3py:  version: "3.3.1"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_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,     2.859070768921763,     2.859070768921763 ] # a  - [     2.859070768921763,     0.000000000000000,     2.859070768921763 ] # b  - [     2.859070768921763,     2.859070768921763,     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  - [    -0.174881995029652,     0.174881995029652,     0.174881995029652 ] # a*  - [     0.174881995029652,    -0.174881995029652,     0.174881995029652 ] # b*  - [     0.174881995029652,     0.174881995029652,    -0.174881995029652 ] # c*unit_cell:  lattice:  - [     5.718141537843525,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.718141537843525,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.718141537843525 ] # 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:  - [    11.436283075687051,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.436283075687051,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.436283075687051 ] # 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,     2.859070768921763,     2.859070768921763 ] # a  - [     2.859070768921763,     0.000000000000000,     2.859070768921763 ] # b  - [     2.859070768921763,     2.859070768921763,     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  - [    -0.174881995029652,     0.174881995029652,     0.174881995029652 ] # a*  - [     0.174881995029652,    -0.174881995029652,     0.174881995029652 ] # b*  - [     0.174881995029652,     0.174881995029652,    -0.174881995029652 ] # c*phonon_supercell:  lattice:  - [    22.872566151374102,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.872566151374102,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.872566151374102 ] # 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  - symbol: K  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - 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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  - symbol: H  # 506    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 1.007940    reduced_to: 257  - 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