# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c29553b-0221-4e1a-ba05-243a5dce8e8d/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 SnBr2 / Pnma (62) / materials id 29862](https://mdr.nims.go.jp/datasets/a6bb67fb-9bb0-4fcc-b33b-0592988c51a2)

## 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,   2 ]primitive_cell:  lattice:  - [     8.046568069999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.145562190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.811021600000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.678979310000000,  0.250000000000000,  0.953939580000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.321020690000000,  0.750000000000000,  0.046060420000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.178979310000000,  0.250000000000000,  0.546060420000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.821020690000000,  0.750000000000000,  0.453939580000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.977092590000000,  0.250000000000000,  0.197541670000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.022907410000000,  0.750000000000000,  0.802458330000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.477092590000000,  0.250000000000000,  0.302458330000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.522907410000000,  0.750000000000000,  0.697541670000000 ]    mass: 79.904000  - symbol: Sn # 9    coordinates: [  0.362044790000000,  0.250000000000000,  0.842253280000000 ]    mass: 118.710000  - symbol: Sn # 10    coordinates: [  0.637955210000000,  0.750000000000000,  0.157746720000000 ]    mass: 118.710000  - symbol: Sn # 11    coordinates: [  0.862044790000000,  0.250000000000000,  0.657746720000000 ]    mass: 118.710000  - symbol: Sn # 12    coordinates: [  0.137955210000000,  0.750000000000000,  0.342253280000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.124276584911808,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.241221806396300,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092498196470165 ] # c*unit_cell:  lattice:  - [     8.046568069999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.145562190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.811021600000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.678979310000000,  0.250000000000000,  0.953939580000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.321020690000000,  0.750000000000000,  0.046060420000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.178979310000000,  0.250000000000000,  0.546060420000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.821020690000000,  0.750000000000000,  0.453939580000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.977092590000000,  0.250000000000000,  0.197541670000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.022907410000000,  0.750000000000000,  0.802458330000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.477092590000000,  0.250000000000000,  0.302458330000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.522907410000000,  0.750000000000000,  0.697541670000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Sn # 9    coordinates: [  0.362044790000000,  0.250000000000000,  0.842253280000000 ]    mass: 118.710000    reduced_to: 9  - symbol: Sn # 10    coordinates: [  0.637955210000000,  0.750000000000000,  0.157746720000000 ]    mass: 118.710000    reduced_to: 10  - symbol: Sn # 11    coordinates: [  0.862044790000000,  0.250000000000000,  0.657746720000000 ]    mass: 118.710000    reduced_to: 11  - symbol: Sn # 12    coordinates: [  0.137955210000000,  0.750000000000000,  0.342253280000000 ]    mass: 118.710000    reduced_to: 12supercell:  lattice:  - [    16.093136139999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.436686569999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.622043200000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.339489655000000,  0.083333333333333,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.839489655000000,  0.083333333333333,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.339489655000000,  0.416666666666667,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.839489655000000,  0.416666666666667,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.339489655000000,  0.750000000000000,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.839489655000000,  0.750000000000000,  0.476969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.339489655000000,  0.083333333333333,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.839489655000000,  0.083333333333333,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 9    coordinates: [  0.339489655000000,  0.416666666666667,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 10    coordinates: [  0.839489655000000,  0.416666666666667,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 11    coordinates: [  0.339489655000000,  0.750000000000000,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 12    coordinates: [  0.839489655000000,  0.750000000000000,  0.976969790000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 13    coordinates: [  0.160510345000000,  0.250000000000000,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.660510345000000,  0.250000000000000,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.160510345000000,  0.583333333333333,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.660510345000000,  0.583333333333333,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.160510345000000,  0.916666666666667,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 18    coordinates: [  0.660510345000000,  0.916666666666667,  0.023030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 19    coordinates: [  0.160510345000000,  0.250000000000000,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.660510345000000,  0.250000000000000,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 21    coordinates: [  0.160510345000000,  0.583333333333333,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 22    coordinates: [  0.660510345000000,  0.583333333333333,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 23    coordinates: [  0.160510345000000,  0.916666666666667,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 24    coordinates: [  0.660510345000000,  0.916666666666667,  0.523030210000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 25    coordinates: [  0.089489655000000,  0.083333333333333,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.589489655000000,  0.083333333333333,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.089489655000000,  0.416666666666667,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.589489655000000,  0.416666666666667,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.089489655000000,  0.750000000000000,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.589489655000000,  0.750000000000000,  0.273030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.089489655000000,  0.083333333333333,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 32    coordinates: [  0.589489655000000,  0.083333333333333,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 33    coordinates: [  0.089489655000000,  0.416666666666667,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 34    coordinates: [  0.589489655000000,  0.416666666666667,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 35    coordinates: [  0.089489655000000,  0.750000000000000,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 36    coordinates: [  0.589489655000000,  0.750000000000000,  0.773030210000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 37    coordinates: [  0.410510345000000,  0.250000000000000,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.910510345000000,  0.250000000000000,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.410510345000000,  0.583333333333333,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.910510345000000,  0.583333333333333,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.410510345000000,  0.916666666666667,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.910510345000000,  0.916666666666667,  0.226969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.410510345000000,  0.250000000000000,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 44    coordinates: [  0.910510345000000,  0.250000000000000,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 45    coordinates: [  0.410510345000000,  0.583333333333333,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 46    coordinates: [  0.910510345000000,  0.583333333333333,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 47    coordinates: [  0.410510345000000,  0.916666666666667,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 48    coordinates: [  0.910510345000000,  0.916666666666667,  0.726969790000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.488546295000000,  0.083333333333333,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.988546295000000,  0.083333333333333,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.488546295000000,  0.416666666666667,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.988546295000000,  0.416666666666667,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.488546295000000,  0.750000000000000,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.988546295000000,  0.750000000000000,  0.098770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.488546295000000,  0.083333333333333,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.988546295000000,  0.083333333333333,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.488546295000000,  0.416666666666667,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.988546295000000,  0.416666666666667,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.488546295000000,  0.750000000000000,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.988546295000000,  0.750000000000000,  0.598770835000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.011453705000000,  0.250000000000000,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.511453705000000,  0.250000000000000,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.011453705000000,  0.583333333333333,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.511453705000000,  0.583333333333333,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.011453705000000,  0.916666666666667,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.511453705000000,  0.916666666666667,  0.401229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.011453705000000,  0.250000000000000,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.511453705000000,  0.250000000000000,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.011453705000000,  0.583333333333333,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.511453705000000,  0.583333333333333,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 71    coordinates: [  0.011453705000000,  0.916666666666667,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 72    coordinates: [  0.511453705000000,  0.916666666666667,  0.901229165000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.238546295000000,  0.083333333333333,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.738546295000000,  0.083333333333333,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.238546295000000,  0.416666666666667,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.738546295000000,  0.416666666666667,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.238546295000000,  0.750000000000000,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.738546295000000,  0.750000000000000,  0.151229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.238546295000000,  0.083333333333333,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 80    coordinates: [  0.738546295000000,  0.083333333333333,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 81    coordinates: [  0.238546295000000,  0.416666666666667,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 82    coordinates: [  0.738546295000000,  0.416666666666667,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 83    coordinates: [  0.238546295000000,  0.750000000000000,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 84    coordinates: [  0.738546295000000,  0.750000000000000,  0.651229165000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 85    coordinates: [  0.261453705000000,  0.250000000000000,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 86    coordinates: [  0.761453705000000,  0.250000000000000,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 87    coordinates: [  0.261453705000000,  0.583333333333333,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 88    coordinates: [  0.761453705000000,  0.583333333333333,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 89    coordinates: [  0.261453705000000,  0.916666666666667,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 90    coordinates: [  0.761453705000000,  0.916666666666667,  0.348770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 91    coordinates: [  0.261453705000000,  0.250000000000000,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 92    coordinates: [  0.761453705000000,  0.250000000000000,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 93    coordinates: [  0.261453705000000,  0.583333333333333,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 94    coordinates: [  0.761453705000000,  0.583333333333333,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 95    coordinates: [  0.261453705000000,  0.916666666666667,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Br # 96    coordinates: [  0.761453705000000,  0.916666666666667,  0.848770835000000 ]    mass: 79.904000    reduced_to: 85  - symbol: Sn # 97    coordinates: [  0.181022395000000,  0.083333333333333,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 98    coordinates: [  0.681022395000000,  0.083333333333333,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 99    coordinates: [  0.181022395000000,  0.416666666666667,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 100    coordinates: [  0.681022395000000,  0.416666666666667,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 101    coordinates: [  0.181022395000000,  0.750000000000000,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 102    coordinates: [  0.681022395000000,  0.750000000000000,  0.421126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 103    coordinates: [  0.181022395000000,  0.083333333333333,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 104    coordinates: [  0.681022395000000,  0.083333333333333,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 105    coordinates: [  0.181022395000000,  0.416666666666667,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 106    coordinates: [  0.681022395000000,  0.416666666666667,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 107    coordinates: [  0.181022395000000,  0.750000000000000,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 108    coordinates: [  0.681022395000000,  0.750000000000000,  0.921126640000000 ]    mass: 118.710000    reduced_to: 97  - symbol: Sn # 109    coordinates: [  0.318977605000000,  0.250000000000000,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 110    coordinates: [  0.818977605000000,  0.250000000000000,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 111    coordinates: [  0.318977605000000,  0.583333333333333,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 112    coordinates: [  0.818977605000000,  0.583333333333333,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 113    coordinates: [  0.318977605000000,  0.916666666666667,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 114    coordinates: [  0.818977605000000,  0.916666666666667,  0.078873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 115    coordinates: [  0.318977605000000,  0.250000000000000,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 116    coordinates: [  0.818977605000000,  0.250000000000000,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 117    coordinates: [  0.318977605000000,  0.583333333333333,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 118    coordinates: [  0.818977605000000,  0.583333333333333,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 119    coordinates: [  0.318977605000000,  0.916666666666667,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 120    coordinates: [  0.818977605000000,  0.916666666666667,  0.578873360000000 ]    mass: 118.710000    reduced_to: 109  - symbol: Sn # 121    coordinates: [  0.431022395000000,  0.083333333333333,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 122    coordinates: [  0.931022395000000,  0.083333333333333,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 123    coordinates: [  0.431022395000000,  0.416666666666667,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 124    coordinates: [  0.931022395000000,  0.416666666666667,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 125    coordinates: [  0.431022395000000,  0.750000000000000,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 126    coordinates: [  0.931022395000000,  0.750000000000000,  0.328873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 127    coordinates: [  0.431022395000000,  0.083333333333333,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 128    coordinates: [  0.931022395000000,  0.083333333333333,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 129    coordinates: [  0.431022395000000,  0.416666666666667,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 130    coordinates: [  0.931022395000000,  0.416666666666667,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 131    coordinates: [  0.431022395000000,  0.750000000000000,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 132    coordinates: [  0.931022395000000,  0.750000000000000,  0.828873360000000 ]    mass: 118.710000    reduced_to: 121  - symbol: Sn # 133    coordinates: [  0.068977605000000,  0.250000000000000,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 134    coordinates: [  0.568977605000000,  0.250000000000000,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 135    coordinates: [  0.068977605000000,  0.583333333333333,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 136    coordinates: [  0.568977605000000,  0.583333333333333,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 137    coordinates: [  0.068977605000000,  0.916666666666667,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 138    coordinates: [  0.568977605000000,  0.916666666666667,  0.171126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 139    coordinates: [  0.068977605000000,  0.250000000000000,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 140    coordinates: [  0.568977605000000,  0.250000000000000,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 141    coordinates: [  0.068977605000000,  0.583333333333333,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 142    coordinates: [  0.568977605000000,  0.583333333333333,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 143    coordinates: [  0.068977605000000,  0.916666666666667,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133  - symbol: Sn # 144    coordinates: [  0.568977605000000,  0.916666666666667,  0.671126640000000 ]    mass: 118.710000    reduced_to: 133born_effective_charge:- # 1 (Br)  - [ -1.344255040000000,  0.000000000000000, -0.075217430000000 ]  - [  0.000000000000000, -1.646265120000000,  0.000000000000000 ]  - [ -0.636334490000000,  0.000000000000000, -2.311381790000000 ]- # 2 (Br)  - [ -1.344255040000000,  0.000000000000000, -0.075217430000000 ]  - [  0.000000000000000, -1.646265120000000,  0.000000000000000 ]  - [ -0.636334490000000,  0.000000000000000, -2.311381790000000 ]- # 3 (Br)  - [ -1.344255040000000,  0.000000000000000,  0.075217430000000 ]  - [  0.000000000000000, -1.646265120000000,  0.000000000000000 ]  - [  0.636334490000000,  0.000000000000000, -2.311381790000000 ]- # 4 (Br)  - [ -1.344255040000000,  0.000000000000000,  0.075217430000000 ]  - [  0.000000000000000, -1.646265120000000,  0.000000000000000 ]  - [  0.636334490000000,  0.000000000000000, -2.311381790000000 ]- # 5 (Br)  - [ -1.669089030000000,  0.000000000000000, -0.843887540000000 ]  - [  0.000000000000000, -2.914264310000000,  0.000000000000000 ]  - [ -0.789803120000000,  0.000000000000000, -1.232129200000000 ]- # 6 (Br)  - [ -1.669089030000000,  0.000000000000000, -0.843887540000000 ]  - [  0.000000000000000, -2.914264310000000,  0.000000000000000 ]  - [ -0.789803120000000,  0.000000000000000, -1.232129200000000 ]- # 7 (Br)  - [ -1.669089030000000,  0.000000000000000,  0.843887540000000 ]  - [  0.000000000000000, -2.914264310000000,  0.000000000000000 ]  - [  0.789803120000000,  0.000000000000000, -1.232129200000000 ]- # 8 (Br)  - [ -1.669089030000000,  0.000000000000000,  0.843887540000000 ]  - [  0.000000000000000, -2.914264310000000,  0.000000000000000 ]  - [  0.789803120000000,  0.000000000000000, -1.232129200000000 ]- # 9 (Sn)  - [  3.013344070000000,  0.000000000000000,  0.195663560000000 ]  - [  0.000000000000000,  4.560529430000000,  0.000000000000000 ]  - [  1.032778680000000,  0.000000000000000,  3.543510980000001 ]- # 10 (Sn)  - [  3.013344070000000,  0.000000000000000,  0.195663560000000 ]  - [  0.000000000000000,  4.560529430000000,  0.000000000000000 ]  - [  1.032778680000000,  0.000000000000000,  3.543510980000001 ]- # 11 (Sn)  - [  3.013344070000000,  0.000000000000000, -0.195663560000000 ]  - [  0.000000000000000,  4.560529430000000,  0.000000000000000 ]  - [ -1.032778680000000,  0.000000000000000,  3.543510980000001 ]- # 12 (Sn)  - [  3.013344070000000,  0.000000000000000, -0.195663560000000 ]  - [  0.000000000000000,  4.560529430000000,  0.000000000000000 ]  - [ -1.032778680000000,  0.000000000000000,  3.543510980000001 ]dielectric_constant:  - [  6.157550320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.381401160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.359538780000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[   0.0000585900000000,  0.0000000000000000,  0.0002435700000000 ]  - [   0.0002032800000000, -0.0004613300000000, -0.0004876600000000 ]  - [  -0.0000233000000000,  0.0000967200000000,  0.0003616700000000 ]  - [   0.0002810600000000,  0.0000596900000000,  0.0005675000000000 ]  - [  -0.0001464200000000, -0.0009668600000000, -0.0002012200000000 ]  - [   0.0006568500000000,  0.0000000000000000,  0.0002923500000000 ]  - [   0.0000067700000000,  0.0000000000000000,  0.0001929300000000 ]  - [   0.0002810600000000, -0.0000596900000000,  0.0005675000000000 ]  - [  -0.0001464200000000,  0.0009668600000000, -0.0002012200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0398550100000000,  0.0000000000000000,  0.0065311100000000 ]  - [  -0.0004200200000000,  0.0000000000000000,  0.0012764100000000 ]  - [   0.0001519700000000, -0.0001265400000000,  0.0013827900000000 ]  - [  -0.0004043600000000,  0.0000242400000000,  0.0012594300000000 ]  - 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