# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/6a3ecd8f-8774-48eb-a92d-813666b4b19d/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-LiBr](https://mdr.nims.go.jp/datasets/f2a5281b-286c-4067-97cd-3054829874ca)

## 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,     2.705003601612718,     2.705003601612718 ] # a  - [     2.705003601612718,     0.000000000000000,     2.705003601612718 ] # b  - [     2.705003601612718,     2.705003601612718,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.184842637437488,     0.184842637437488,     0.184842637437488 ] # a*  - [     0.184842637437488,    -0.184842637437488,     0.184842637437488 ] # b*  - [     0.184842637437488,     0.184842637437488,    -0.184842637437488 ] # c*unit_cell:  lattice:  - [     5.410007203225436,    -0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     5.410007203225436,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.410007203225436 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5supercell:  lattice:  - [    10.820014406450872,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.820014406450872,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.820014406450872 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Br # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 41    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 43    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 54    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 56    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 63    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.705003601612718,     2.705003601612718 ] # a  - [     2.705003601612718,     0.000000000000000,     2.705003601612718 ] # b  - [     2.705003601612718,     2.705003601612718,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.184842637437488,     0.184842637437488,     0.184842637437488 ] # a*  - [     0.184842637437488,    -0.184842637437488,     0.184842637437488 ] # b*  - [     0.184842637437488,     0.184842637437488,    -0.184842637437488 ] # c*phonon_supercell:  lattice:  - [    21.640028812901743,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    21.640028812901743,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.640028812901743 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 65    coordinates: [  0.000000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 66    coordinates: [  0.250000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 67    coordinates: [  0.500000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 68    coordinates: [  0.750000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 69    coordinates: [  0.000000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 70    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 71    coordinates: [  0.500000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 72    coordinates: [  0.750000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 73    coordinates: [  0.000000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - 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