# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d491a396-fc38-4e9d-a4d0-9cb5075e4245/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CdBiSe2Br / Pnma (62) / materials id 570590](https://mdr.nims.go.jp/datasets/7265945f-4464-40aa-af2b-cf22e5cf9e9c)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.876046949999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.107590350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.064466240000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.506924460000000,  0.750000000000000,  0.737953020000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.006924460000000,  0.750000000000000,  0.762046980000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.493075540000000,  0.250000000000000,  0.262046980000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.993075540000000,  0.250000000000000,  0.237953020000000 ]    mass: 112.411000  - symbol: Bi # 5    coordinates: [  0.304184910000000,  0.750000000000000,  0.023466250000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.195815090000000,  0.250000000000000,  0.523466250000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.804184910000000,  0.750000000000000,  0.476533750000000 ]    mass: 208.980400  - symbol: Bi # 8    coordinates: [  0.695815090000000,  0.250000000000000,  0.976533750000000 ]    mass: 208.980400  - symbol: Se # 9    coordinates: [  0.749561200000000,  0.250000000000000,  0.331429120000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.249561200000000,  0.250000000000000,  0.168570880000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.250438800000000,  0.750000000000000,  0.668570880000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.055103480000000,  0.750000000000000,  0.386754080000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.750438800000000,  0.750000000000000,  0.831429120000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.444896520000000,  0.250000000000000,  0.886754080000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.944896520000000,  0.250000000000000,  0.613245920000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.555103480000000,  0.750000000000000,  0.113245920000000 ]    mass: 78.960000  - symbol: Br # 17    coordinates: [  0.576047730000000,  0.250000000000000,  0.602860480000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.423952270000000,  0.750000000000000,  0.397139520000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.923952270000000,  0.750000000000000,  0.102860480000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.076047730000000,  0.250000000000000,  0.897139520000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.101255087694779,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.243451735638633,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.076543502170663 ] # c*unit_cell:  lattice:  - [     9.876046949999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.107590350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.064466240000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.506924460000000,  0.750000000000000,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.006924460000000,  0.750000000000000,  0.762046980000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.493075540000000,  0.250000000000000,  0.262046980000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.993075540000000,  0.250000000000000,  0.237953020000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.304184910000000,  0.750000000000000,  0.023466250000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.195815090000000,  0.250000000000000,  0.523466250000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.804184910000000,  0.750000000000000,  0.476533750000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.695815090000000,  0.250000000000000,  0.976533750000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.749561200000000,  0.250000000000000,  0.331429120000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.249561200000000,  0.250000000000000,  0.168570880000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.250438800000000,  0.750000000000000,  0.668570880000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.055103480000000,  0.750000000000000,  0.386754080000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.750438800000000,  0.750000000000000,  0.831429120000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.444896520000000,  0.250000000000000,  0.886754080000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.944896520000000,  0.250000000000000,  0.613245920000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.555103480000000,  0.750000000000000,  0.113245920000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.576047730000000,  0.250000000000000,  0.602860480000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.423952270000000,  0.750000000000000,  0.397139520000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.923952270000000,  0.750000000000000,  0.102860480000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.076047730000000,  0.250000000000000,  0.897139520000000 ]    mass: 79.904000    reduced_to: 20supercell:  lattice:  - [    19.752093899999998,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.322771050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.064466240000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.253462230000000,  0.250000000000000,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.753462230000000,  0.250000000000000,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.253462230000000,  0.583333333333333,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.753462230000000,  0.583333333333333,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.253462230000000,  0.916666666666667,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.753462230000000,  0.916666666666667,  0.737953020000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.003462230000000,  0.250000000000000,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.503462230000000,  0.250000000000000,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 9    coordinates: [  0.003462230000000,  0.583333333333333,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 10    coordinates: [  0.503462230000000,  0.583333333333333,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 11    coordinates: [  0.003462230000000,  0.916666666666667,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 12    coordinates: [  0.503462230000000,  0.916666666666667,  0.762046980000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 13    coordinates: [  0.246537770000000,  0.083333333333333,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.746537770000000,  0.083333333333333,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.246537770000000,  0.416666666666667,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 16    coordinates: [  0.746537770000000,  0.416666666666667,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 17    coordinates: [  0.246537770000000,  0.750000000000000,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 18    coordinates: [  0.746537770000000,  0.750000000000000,  0.262046980000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 19    coordinates: [  0.496537770000000,  0.083333333333333,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.996537770000000,  0.083333333333333,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 21    coordinates: [  0.496537770000000,  0.416666666666667,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 22    coordinates: [  0.996537770000000,  0.416666666666667,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 23    coordinates: [  0.496537770000000,  0.750000000000000,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 24    coordinates: [  0.996537770000000,  0.750000000000000,  0.237953020000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Bi # 25    coordinates: [  0.152092455000000,  0.250000000000000,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.652092455000000,  0.250000000000000,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.152092455000000,  0.583333333333333,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.652092455000000,  0.583333333333333,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.152092455000000,  0.916666666666667,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.652092455000000,  0.916666666666667,  0.023466250000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.097907545000000,  0.083333333333333,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.597907545000000,  0.083333333333333,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 33    coordinates: [  0.097907545000000,  0.416666666666667,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.597907545000000,  0.416666666666667,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 35    coordinates: [  0.097907545000000,  0.750000000000000,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 36    coordinates: [  0.597907545000000,  0.750000000000000,  0.523466250000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 37    coordinates: [  0.402092455000000,  0.250000000000000,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.902092455000000,  0.250000000000000,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.402092455000000,  0.583333333333333,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.902092455000000,  0.583333333333333,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 41    coordinates: [  0.402092455000000,  0.916666666666667,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.902092455000000,  0.916666666666667,  0.476533750000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.347907545000000,  0.083333333333333,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.847907545000000,  0.083333333333333,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 45    coordinates: [  0.347907545000000,  0.416666666666667,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 46    coordinates: [  0.847907545000000,  0.416666666666667,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 47    coordinates: [  0.347907545000000,  0.750000000000000,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 48    coordinates: [  0.847907545000000,  0.750000000000000,  0.976533750000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Se # 49    coordinates: [  0.374780600000000,  0.083333333333333,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.874780600000000,  0.083333333333333,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.374780600000000,  0.416666666666667,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.874780600000000,  0.416666666666667,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.374780600000000,  0.750000000000000,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.874780600000000,  0.750000000000000,  0.331429120000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.124780600000000,  0.083333333333333,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.624780600000000,  0.083333333333333,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 57    coordinates: [  0.124780600000000,  0.416666666666667,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 58    coordinates: [  0.624780600000000,  0.416666666666667,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 59    coordinates: [  0.124780600000000,  0.750000000000000,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 60    coordinates: [  0.624780600000000,  0.750000000000000,  0.168570880000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 61    coordinates: [  0.125219400000000,  0.250000000000000,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.625219400000000,  0.250000000000000,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 63    coordinates: [  0.125219400000000,  0.583333333333333,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 64    coordinates: [  0.625219400000000,  0.583333333333333,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 65    coordinates: [  0.125219400000000,  0.916666666666667,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 66    coordinates: [  0.625219400000000,  0.916666666666667,  0.668570880000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 67    coordinates: [  0.027551740000000,  0.250000000000000,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.527551740000000,  0.250000000000000,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 69    coordinates: [  0.027551740000000,  0.583333333333333,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 70    coordinates: [  0.527551740000000,  0.583333333333333,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 71    coordinates: [  0.027551740000000,  0.916666666666667,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 72    coordinates: [  0.527551740000000,  0.916666666666667,  0.386754080000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 73    coordinates: [  0.375219400000000,  0.250000000000000,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.875219400000000,  0.250000000000000,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 75    coordinates: [  0.375219400000000,  0.583333333333333,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 76    coordinates: [  0.875219400000000,  0.583333333333333,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 77    coordinates: [  0.375219400000000,  0.916666666666667,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 78    coordinates: [  0.875219400000000,  0.916666666666667,  0.831429120000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 79    coordinates: [  0.222448260000000,  0.083333333333333,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 80    coordinates: [  0.722448260000000,  0.083333333333333,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 81    coordinates: [  0.222448260000000,  0.416666666666667,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 82    coordinates: [  0.722448260000000,  0.416666666666667,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 83    coordinates: [  0.222448260000000,  0.750000000000000,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 84    coordinates: [  0.722448260000000,  0.750000000000000,  0.886754080000000 ]    mass: 78.960000    reduced_to: 79  - symbol: Se # 85    coordinates: [  0.472448260000000,  0.083333333333333,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 86    coordinates: [  0.972448260000000,  0.083333333333333,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 87    coordinates: [  0.472448260000000,  0.416666666666667,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 88    coordinates: [  0.972448260000000,  0.416666666666667,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 89    coordinates: [  0.472448260000000,  0.750000000000000,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 90    coordinates: [  0.972448260000000,  0.750000000000000,  0.613245920000000 ]    mass: 78.960000    reduced_to: 85  - symbol: Se # 91    coordinates: [  0.277551740000000,  0.250000000000000,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 92    coordinates: [  0.777551740000000,  0.250000000000000,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 93    coordinates: [  0.277551740000000,  0.583333333333333,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 94    coordinates: [  0.777551740000000,  0.583333333333333,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 95    coordinates: [  0.277551740000000,  0.916666666666667,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Se # 96    coordinates: [  0.777551740000000,  0.916666666666667,  0.113245920000000 ]    mass: 78.960000    reduced_to: 91  - symbol: Br # 97    coordinates: [  0.288023865000000,  0.083333333333333,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 98    coordinates: [  0.788023865000000,  0.083333333333333,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 99    coordinates: [  0.288023865000000,  0.416666666666667,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 100    coordinates: [  0.788023865000000,  0.416666666666667,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 101    coordinates: [  0.288023865000000,  0.750000000000000,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 102    coordinates: [  0.788023865000000,  0.750000000000000,  0.602860480000000 ]    mass: 79.904000    reduced_to: 97  - symbol: Br # 103    coordinates: [  0.211976135000000,  0.250000000000000,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 104    coordinates: [  0.711976135000000,  0.250000000000000,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 105    coordinates: [  0.211976135000000,  0.583333333333333,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 106    coordinates: [  0.711976135000000,  0.583333333333333,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 107    coordinates: [  0.211976135000000,  0.916666666666667,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 108    coordinates: [  0.711976135000000,  0.916666666666667,  0.397139520000000 ]    mass: 79.904000    reduced_to: 103  - symbol: Br # 109    coordinates: [  0.461976135000000,  0.250000000000000,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 110    coordinates: [  0.961976135000000,  0.250000000000000,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 111    coordinates: [  0.461976135000000,  0.583333333333333,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 112    coordinates: [  0.961976135000000,  0.583333333333333,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 113    coordinates: [  0.461976135000000,  0.916666666666667,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 114    coordinates: [  0.961976135000000,  0.916666666666667,  0.102860480000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Br # 115    coordinates: [  0.038023865000000,  0.083333333333333,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 116    coordinates: [  0.538023865000000,  0.083333333333333,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 117    coordinates: [  0.038023865000000,  0.416666666666667,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 118    coordinates: [  0.538023865000000,  0.416666666666667,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 119    coordinates: [  0.038023865000000,  0.750000000000000,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115  - symbol: Br # 120    coordinates: [  0.538023865000000,  0.750000000000000,  0.897139520000000 ]    mass: 79.904000    reduced_to: 115born_effective_charge:- # 1 (Cd)  - [  2.849952130000000,  0.000000000000000,  0.242847360000000 ]  - [  0.000000000000000,  3.145919850000000,  0.000000000000000 ]  - [  0.936386340000000,  0.000000000000000,  3.588752920000000 ]- # 2 (Cd)  - [  2.849952130000000,  0.000000000000000, -0.242847360000000 ]  - [  0.000000000000000,  3.145919850000000,  0.000000000000000 ]  - [ -0.936386340000000,  0.000000000000000,  3.588752920000000 ]- # 3 (Cd)  - [  2.849952130000000,  0.000000000000000,  0.242847360000000 ]  - [  0.000000000000000,  3.145919850000000,  0.000000000000000 ]  - [  0.936386340000000,  0.000000000000000,  3.588752920000000 ]- # 4 (Cd)  - [  2.849952130000000,  0.000000000000000, -0.242847360000000 ]  - [  0.000000000000000,  3.145919850000000,  0.000000000000000 ]  - [ -0.936386340000000,  0.000000000000000,  3.588752920000000 ]- # 5 (Bi)  - [  3.662749880000000,  0.000000000000000, -0.341845310000000 ]  - [  0.000000000000000,  6.769933360000000,  0.000000000000000 ]  - [ -0.237259580000000,  0.000000000000000,  3.298103840000000 ]- # 6 (Bi)  - [  3.662749880000000,  0.000000000000000,  0.341845310000000 ]  - [  0.000000000000000,  6.769933360000000,  0.000000000000000 ]  - [  0.237259580000000,  0.000000000000000,  3.298103840000000 ]- # 7 (Bi)  - [  3.662749880000000,  0.000000000000000,  0.341845310000000 ]  - [  0.000000000000000,  6.769933360000000,  0.000000000000000 ]  - [  0.237259580000000,  0.000000000000000,  3.298103840000000 ]- # 8 (Bi)  - [  3.662749880000000,  0.000000000000000, -0.341845310000000 ]  - [  0.000000000000000,  6.769933360000000,  0.000000000000000 ]  - [ -0.237259580000000,  0.000000000000000,  3.298103840000000 ]- # 9 (Se)  - [ -1.996859860000000,  0.000000000000000, -0.877528600000000 ]  - [  0.000000000000000, -3.876153590000000,  0.000000000000000 ]  - [ -0.902225020000000,  0.000000000000000, -2.275418730000000 ]- # 10 (Se)  - [ -1.996859860000000,  0.000000000000000,  0.877528600000000 ]  - [  0.000000000000000, -3.876153590000000,  0.000000000000000 ]  - [  0.902225020000000,  0.000000000000000, -2.275418730000000 ]- # 11 (Se)  - [ -1.996859860000000,  0.000000000000000, -0.877528600000000 ]  - [  0.000000000000000, -3.876153590000000,  0.000000000000000 ]  - [ -0.902225020000000,  0.000000000000000, -2.275418730000000 ]- # 12 (Se)  - [ -2.259312970000000,  0.000000000000000,  0.015892800000000 ]  - [  0.000000000000000, -4.068923970000000,  0.000000000000000 ]  - [ -0.445740580000000,  0.000000000000000, -2.723819200000000 ]- # 13 (Se)  - [ -1.996859860000000,  0.000000000000000,  0.877528600000000 ]  - [  0.000000000000000, -3.876153590000000,  0.000000000000000 ]  - [  0.902225020000000,  0.000000000000000, -2.275418730000000 ]- # 14 (Se)  - [ -2.259312970000000,  0.000000000000000, -0.015892800000000 ]  - [  0.000000000000000, -4.068923970000000,  0.000000000000000 ]  - [  0.445740580000000,  0.000000000000000, -2.723819200000000 ]- # 15 (Se)  - [ -2.259312970000000,  0.000000000000000,  0.015892800000000 ]  - [  0.000000000000000, -4.068923970000000,  0.000000000000000 ]  - [ -0.445740580000000,  0.000000000000000, -2.723819200000000 ]- # 16 (Se)  - [ -2.259312970000000,  0.000000000000000, -0.015892800000000 ]  - [  0.000000000000000, -4.068923970000000,  0.000000000000000 ]  - [  0.445740580000000,  0.000000000000000, -2.723819200000000 ]- # 17 (Br)  - [ -2.256529180000000,  0.000000000000000,  1.004349280000000 ]  - [  0.000000000000000, -1.970775660000000,  0.000000000000000 ]  - [  0.423703160000000,  0.000000000000000, -1.887618840000000 ]- # 18 (Br)  - [ -2.256529180000000,  0.000000000000000,  1.004349280000000 ]  - [  0.000000000000000, -1.970775660000000,  0.000000000000000 ]  - [  0.423703160000000,  0.000000000000000, -1.887618840000000 ]- # 19 (Br)  - [ -2.256529180000000,  0.000000000000000, -1.004349280000000 ]  - [  0.000000000000000, -1.970775660000000,  0.000000000000000 ]  - [ -0.423703160000000,  0.000000000000000, -1.887618840000000 ]- # 20 (Br)  - [ -2.256529180000000,  0.000000000000000, -1.004349280000000 ]  - [  0.000000000000000, -1.970775660000000,  0.000000000000000 ]  - [ -0.423703160000000,  0.000000000000000, -1.887618840000000 ]dielectric_constant:  - [ 10.299876740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 14.821931110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.108273900000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0535694700000000,  0.0000000000000000, -0.0177421000000000 ]  - [   0.0006079700000000,  0.0000000000000000, -0.0021547900000000 ]  - [  -0.0011855200000000,  0.0005497000000000, -0.0008863500000000 ]  - [   0.0005786100000000, -0.0000591300000000, -0.0021278700000000 ]  - [  -0.0011855200000000, -0.0005497000000000, -0.0008863500000000 ]  - [   0.0005786100000000,  0.0000591300000000, -0.0021278700000000 ]  - [   0.0028685900000000,  0.0000000000000000,  0.0001986200000000 ]  - [   0.0028706600000000,  0.0000000000000000,  0.0004324900000000 ]  - [   0.0002767200000000, -0.0003926900000000,  0.0018140900000000 ]  - [   0.0002778600000000,  0.0002950300000000,  0.0020155700000000 ]  - [   0.0002767200000000,  0.0003926900000000,  0.0018140900000000 ]  - [   0.0002778600000000, -0.0002950300000000,  0.0020155700000000 ]  - [  -0.0006926700000000,  0.0000690300000000,  0.0022191200000000 ]  - [   0.0002895700000000, -0.0001150900000000,  0.0021743200000000 ]  - [  -0.0006926700000000, -0.0000690300000000,  0.0022191200000000 ]  - [   0.0002895700000000,  0.0001150900000000,  0.0021743200000000 ]  - [  -0.0006130200000000,  0.0000000000000000,  0.0024837700000000 ]  - [   0.0005593600000000,  0.0000000000000000,  0.0023086500000000 ]  - [   0.0000601900000000, -0.0002611900000000, -0.0020891500000000 ]  - [  -0.0002415900000000, -0.0000129200000000, -0.0015463800000000 ]  - [   0.0000601900000000,  0.0002611900000000, -0.0020891500000000 ]  - [  -0.0002415900000000,  0.0000129200000000, -0.0015463800000000 ]  - 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[   0.0070065500000000,  0.0000000000000000,  0.0022152700000000 ]  - [   0.0064437300000000,  0.0010205100000000,  0.0011830300000000 ]  - [   0.0071977900000000, -0.0001294500000000,  0.0023236800000000 ]  - [   0.0064437300000000, -0.0010205100000000,  0.0011830300000000 ]  - [   0.0071977900000000,  0.0001294500000000,  0.0023236800000000 ]  - [   0.0257587500000000,  0.0000000000000000,  0.0192617800000000 ]  - [  -0.0002338900000000,  0.0000000000000000,  0.0082386900000000 ]  - [   0.0001880900000000, -0.0002940300000000,  0.0077472200000000 ]  - [  -0.0003990200000000,  0.0000246000000000,  0.0082740600000000 ]  - [   0.0001880900000000,  0.0002940300000000,  0.0077472200000000 ]  - [  -0.0003990200000000, -0.0000246000000000,  0.0082740600000000 ]  - [  -0.0066147200000000,  0.0012592600000000,  0.0011266700000000 ]  - [  -0.0076529200000000,  0.0000234200000000,  0.0020318700000000 ]  - [  -0.0066147200000000, -0.0012592600000000,  0.0011266700000000 ]  - [  -0.0076529200000000, -0.0000234200000000,  0.0020318700000000 ]  - 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[   0.0020539300000000,  0.0000049700000000, -0.0012205800000000 ]  - [   0.0030204500000000,  0.0018202800000000, -0.0045791800000000 ]  - [   0.0020539300000000, -0.0000049700000000, -0.0012205800000000 ]  - [   0.0027409700000000,  0.0000000000000000, -0.0015383700000000 ]  - [   0.0021801100000000,  0.0000000000000000, -0.0012004300000000 ]  - [  -0.0020120700000000,  0.0000000000000000,  0.0011385800000000 ]  - [  -0.0028687500000000,  0.0000000000000000,  0.0016048200000000 ]  - [  -0.0019503600000000, -0.0000365600000000,  0.0013629000000000 ]  - [  -0.0028807300000000, -0.0001398800000000,  0.0016014400000000 ]  - [  -0.0019503600000000,  0.0000365600000000,  0.0013629000000000 ]  - [  -0.0028807300000000,  0.0001398800000000,  0.0016014400000000 ]  - [  -0.0026845200000000,  0.0000000000000000, -0.0019954000000000 ]  - [  -0.0025331600000000,  0.0000000000000000, -0.0015481100000000 ]  - [  -0.0024534100000000, -0.0000550200000000, -0.0014268200000000 ]  - [  -0.0024934200000000, -0.0000236900000000, -0.0015412900000000 ]  - [  -0.0024534100000000,  0.0000550200000000, -0.0014268200000000 ]  - [  -0.0024934200000000,  0.0000236900000000, -0.0015412900000000 ]  - [   0.0025512400000000, -0.0006204100000000,  0.0019795700000000 ]  - [   0.0015127800000000,  0.0009420400000000,  0.0009609400000000 ]  - [   0.0025512400000000,  0.0006204100000000,  0.0019795700000000 ]  - [   0.0015127800000000, -0.0009420400000000,  0.0009609400000000 ]  - [   0.0025595800000000,  0.0000000000000000,  0.0015386700000000 ]  - [   0.0023582100000000,  0.0000000000000000,  0.0013569200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0540732700000000,  0.0000000000000000,  0.0134424400000000 ]  - [  -0.0002951600000000,  0.0000000000000000, -0.0020915200000000 ]  - [   0.0015511600000000, -0.0006605700000000, -0.0032728300000000 ]  - [  -0.0002149300000000, -0.0000422800000000, -0.0020286500000000 ]  - [   0.0015511600000000,  0.0006605700000000, -0.0032728300000000 ]  - [  -0.0002149300000000,  0.0000422800000000, -0.0020286500000000 ]  - [  -0.0025596600000000,  0.0000000000000000,  0.0040401400000000 ]  - [  -0.0025576100000000,  0.0000000000000000,  0.0038211000000000 ]  - [   0.0000852300000000,  0.0002916200000000,  0.0023405300000000 ]  - [   0.0000863900000000, -0.0003966200000000,  0.0021412100000000 ]  - [   0.0000852300000000, -0.0002916200000000,  0.0023405300000000 ]  - [   0.0000863900000000,  0.0003966200000000,  0.0021412100000000 ]  - [   0.0003296100000000, -0.0001693800000000,  0.0019383600000000 ]  - [  -0.0006524800000000,  0.0000133200000000,  0.0019812300000000 ]  - [   0.0003296100000000,  0.0001693800000000,  0.0019383600000000 ]  - [  -0.0006524800000000, -0.0000133200000000,  0.0019812300000000 ]  - [   0.0002996100000000,  0.0000000000000000,  0.0017655400000000 ]  - [  -0.0008713600000000,  0.0000000000000000,  0.0019368000000000 ]  - [  -0.0004224400000000,  0.0001604500000000, -0.0020672300000000 ]  - [  -0.0001202700000000, -0.0000878800000000, -0.0026113700000000 ]  - 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