# Fileset

[phono3py_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bf36a18-9e80-43b7-b40c-986cc4b933d5/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 zincblende-ZnSe (PBE)](https://mdr.nims.go.jp/datasets/64e6d59d-9695-4221-9ef8-0891e1696d50)

## Fulltext

phono3py:  version: "3.3.1"  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05space_group:  type: "F-43m"  number: 216  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,     2.870173576683049,     2.870173576683049 ] # a  - [     2.870173576683049,     0.000000000000000,     2.870173576683049 ] # b  - [     2.870173576683049,     2.870173576683049,     0.000000000000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Se # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.174205491982067,     0.174205491982067,     0.174205491982067 ] # a*  - [     0.174205491982067,    -0.174205491982067,     0.174205491982067 ] # b*  - [     0.174205491982067,     0.174205491982067,    -0.174205491982067 ] # c*unit_cell:  lattice:  - [     5.740347153366097,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.740347153366097,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.740347153366097 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 5supercell:  lattice:  - [    11.480694306732195,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.480694306732195,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.480694306732195 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Se # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 50    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 51    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 52    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 53    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 55    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 56    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 57    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 59    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 60    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 62    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 63    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 64    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 78.960000    reduced_to: 33phonon_supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   4 ]phonon_primitive_cell:  lattice:  - [     0.000000000000000,     2.870173576683049,     2.870173576683049 ] # a  - [     2.870173576683049,     0.000000000000000,     2.870173576683049 ] # b  - [     2.870173576683049,     2.870173576683049,     0.000000000000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Se # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.174205491982067,     0.174205491982067,     0.174205491982067 ] # a*  - [     0.174205491982067,    -0.174205491982067,     0.174205491982067 ] # b*  - [     0.174205491982067,     0.174205491982067,    -0.174205491982067 ] # c*phonon_supercell:  lattice:  - [    22.961388613464390,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    22.961388613464390,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.961388613464390 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 18    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 20    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 23    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 24    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 26    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 29    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 31    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 53    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 56    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 58    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 61    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 63    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 65    coordinates: [  0.000000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 66    coordinates: [  0.250000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 67    coordinates: [  0.500000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 68    coordinates: [  0.750000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 69    coordinates: [  0.000000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 70    coordinates: [  0.250000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 71    coordinates: [  0.500000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 72    coordinates: [  0.750000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 73    coordinates: [  0.000000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 74    coordinates: [  0.250000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 1  - 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[ -0.0001399100000000,  0.0001490700000000,  0.0001308800000000 ]displacement_pairs:- atom:    1  displacement:    [  0.0300000000000000,  0.0000000000000000,  0.0000000000000000 ]  displacement_id: 1  forces:  - [ -0.1676324000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0035787900000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0006933100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0020967400000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0006933100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0020967400000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0073290800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  0.0011550000000000,  0.0000000000000000,  0.0000000000000000 ]  - [ -0.0123592100000000, -0.0053632200000000, -0.0053632200000000 ]  - [  0.0021729200000000,  0.0010501900000000,  0.0010501900000000 ]  - [ -0.0124396300000000, -0.0054034400000000,  0.0054034400000000 ]  - [  0.0021395100000000,  0.0010365800000000, -0.0010365800000000 ]  - 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