# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0059b27c-2d3e-4928-8af0-615e0e2bf66e/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 CsCu2Br3 / Cmcm (63) / materials id 23017](https://mdr.nims.go.jp/datasets/e4a51f29-db4d-4e00-8281-655e9509a4ab)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     4.779645360000000,    -6.140201530000000,     0.000000000000000 ] # a  - [     4.779645360000000,     6.140201530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.599413539999999 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.135478340000000,  0.135478340000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 2    coordinates: [  0.864521660000000,  0.864521660000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Cu # 3    coordinates: [  0.864521660000000,  0.864521660000000,  0.000000000000000 ]    mass: 63.546000  - symbol: Cu # 4    coordinates: [  0.135478340000000,  0.135478340000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Br # 5    coordinates: [  0.130937420000000,  0.869062580000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.869062580000000,  0.130937420000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.162080770000000,  0.395884950000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.837919230000000,  0.604115050000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.395884950000000,  0.162080770000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.604115050000000,  0.837919230000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Cs # 11    coordinates: [  0.669735570000000,  0.330264430000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 12    coordinates: [  0.330264430000000,  0.669735570000000,  0.250000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.104610271754555,    -0.081430552003397,     0.000000000000000 ] # a*  - [     0.104610271754555,     0.081430552003397,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178590131422942 ] # c*unit_cell:  lattice:  - [     9.559290720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.280403059999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.599413540000000 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.135478340000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 2    coordinates: [  0.864521660000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 2  - symbol: Cu # 3    coordinates: [  0.864521660000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 3  - symbol: Cu # 4    coordinates: [  0.135478340000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 4  - symbol: Cu # 5    coordinates: [  0.635478340000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 6    coordinates: [  0.364521660000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 2  - symbol: Cu # 7    coordinates: [  0.364521660000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 3  - symbol: Cu # 8    coordinates: [  0.635478340000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 4  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.369062580000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.500000000000000,  0.630937420000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.278982860000000,  0.116902090000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.721017140000000,  0.883097910000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.278982860000000,  0.883097910000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.721017140000000,  0.116902090000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.000000000000000,  0.869062580000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 16    coordinates: [  0.000000000000000,  0.130937420000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 17    coordinates: [  0.778982860000000,  0.616902090000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 18    coordinates: [  0.221017140000000,  0.383097910000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 19    coordinates: [  0.778982860000000,  0.383097910000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.221017140000000,  0.616902090000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Cs # 21    coordinates: [  0.500000000000000,  0.830264430000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 22    coordinates: [  0.500000000000000,  0.169735570000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 22  - symbol: Cs # 23    coordinates: [  0.000000000000000,  0.330264430000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 24    coordinates: [  0.000000000000000,  0.669735570000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 22supercell:  lattice:  - [    19.118581440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.280403059999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.798240619999998 ] # c  points:  - symbol: Cu # 1    coordinates: [  0.067739170000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 2    coordinates: [  0.567739170000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 3    coordinates: [  0.067739170000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 4    coordinates: [  0.567739170000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 5    coordinates: [  0.067739170000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 6    coordinates: [  0.567739170000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 7    coordinates: [  0.432260830000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 8    coordinates: [  0.932260830000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 9    coordinates: [  0.432260830000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 10    coordinates: [  0.932260830000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 11    coordinates: [  0.432260830000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 12    coordinates: [  0.932260830000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 13    coordinates: [  0.432260830000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 14    coordinates: [  0.932260830000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 15    coordinates: [  0.432260830000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 16    coordinates: [  0.932260830000000,  0.000000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 17    coordinates: [  0.432260830000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 18    coordinates: [  0.932260830000000,  0.000000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 19    coordinates: [  0.067739170000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.567739170000000,  0.000000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 21    coordinates: [  0.067739170000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 22    coordinates: [  0.567739170000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 23    coordinates: [  0.067739170000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 24    coordinates: [  0.567739170000000,  0.000000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 25    coordinates: [  0.317739170000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 26    coordinates: [  0.817739170000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 27    coordinates: [  0.317739170000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 28    coordinates: [  0.817739170000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 29    coordinates: [  0.317739170000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 30    coordinates: [  0.817739170000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 1  - symbol: Cu # 31    coordinates: [  0.182260830000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 32    coordinates: [  0.682260830000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 33    coordinates: [  0.182260830000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 34    coordinates: [  0.682260830000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 35    coordinates: [  0.182260830000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 36    coordinates: [  0.682260830000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 7  - symbol: Cu # 37    coordinates: [  0.182260830000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 38    coordinates: [  0.682260830000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 39    coordinates: [  0.182260830000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 40    coordinates: [  0.682260830000000,  0.500000000000000,  0.333333333333333 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 41    coordinates: [  0.182260830000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 42    coordinates: [  0.682260830000000,  0.500000000000000,  0.666666666666667 ]    mass: 63.546000    reduced_to: 13  - symbol: Cu # 43    coordinates: [  0.317739170000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 44    coordinates: [  0.817739170000000,  0.500000000000000,  0.166666666666667 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 45    coordinates: [  0.317739170000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 46    coordinates: [  0.817739170000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 47    coordinates: [  0.317739170000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 48    coordinates: [  0.817739170000000,  0.500000000000000,  0.833333333333333 ]    mass: 63.546000    reduced_to: 19  - symbol: Br # 49    coordinates: [  0.250000000000000,  0.369062580000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.750000000000000,  0.369062580000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.250000000000000,  0.369062580000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.750000000000000,  0.369062580000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.250000000000000,  0.369062580000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.750000000000000,  0.369062580000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.250000000000000,  0.630937420000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.750000000000000,  0.630937420000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.250000000000000,  0.630937420000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.750000000000000,  0.630937420000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.250000000000000,  0.630937420000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.750000000000000,  0.630937420000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.139491430000000,  0.116902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.639491430000000,  0.116902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.139491430000000,  0.116902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.639491430000000,  0.116902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.139491430000000,  0.116902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.639491430000000,  0.116902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.360508570000000,  0.883097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.860508570000000,  0.883097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.360508570000000,  0.883097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.860508570000000,  0.883097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.360508570000000,  0.883097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.860508570000000,  0.883097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.139491430000000,  0.883097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.639491430000000,  0.883097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.139491430000000,  0.883097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.639491430000000,  0.883097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.139491430000000,  0.883097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.639491430000000,  0.883097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.360508570000000,  0.116902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.860508570000000,  0.116902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 79  - 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symbol: Br # 89    coordinates: [  0.000000000000000,  0.869062580000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 90    coordinates: [  0.500000000000000,  0.869062580000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 91    coordinates: [  0.000000000000000,  0.130937420000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 92    coordinates: [  0.500000000000000,  0.130937420000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 93    coordinates: [  0.000000000000000,  0.130937420000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 94    coordinates: [  0.500000000000000,  0.130937420000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 95    coordinates: [  0.000000000000000,  0.130937420000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 96    coordinates: [  0.500000000000000,  0.130937420000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 97    coordinates: [  0.389491430000000,  0.616902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 98    coordinates: [  0.889491430000000,  0.616902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 99    coordinates: [  0.389491430000000,  0.616902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 100    coordinates: [  0.889491430000000,  0.616902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 101    coordinates: [  0.389491430000000,  0.616902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 102    coordinates: [  0.889491430000000,  0.616902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 103    coordinates: [  0.110508570000000,  0.383097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 104    coordinates: [  0.610508570000000,  0.383097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 105    coordinates: [  0.110508570000000,  0.383097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 106    coordinates: [  0.610508570000000,  0.383097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 107    coordinates: [  0.110508570000000,  0.383097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 108    coordinates: [  0.610508570000000,  0.383097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 109    coordinates: [  0.389491430000000,  0.383097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 110    coordinates: [  0.889491430000000,  0.383097910000000,  0.083333333333333 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 111    coordinates: [  0.389491430000000,  0.383097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 112    coordinates: [  0.889491430000000,  0.383097910000000,  0.416666666666667 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 113    coordinates: [  0.389491430000000,  0.383097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 114    coordinates: [  0.889491430000000,  0.383097910000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 115    coordinates: [  0.110508570000000,  0.616902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 116    coordinates: [  0.610508570000000,  0.616902090000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 117    coordinates: [  0.110508570000000,  0.616902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 118    coordinates: [  0.610508570000000,  0.616902090000000,  0.583333333333333 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 119    coordinates: [  0.110508570000000,  0.616902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 120    coordinates: [  0.610508570000000,  0.616902090000000,  0.916666666666667 ]    mass: 79.904000    reduced_to: 79  - symbol: Cs # 121    coordinates: [  0.250000000000000,  0.830264430000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 122    coordinates: [  0.750000000000000,  0.830264430000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 123    coordinates: [  0.250000000000000,  0.830264430000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 124    coordinates: [  0.750000000000000,  0.830264430000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 125    coordinates: [  0.250000000000000,  0.830264430000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 126    coordinates: [  0.750000000000000,  0.830264430000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 127    coordinates: [  0.250000000000000,  0.169735570000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 128    coordinates: [  0.750000000000000,  0.169735570000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 129    coordinates: [  0.250000000000000,  0.169735570000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 130    coordinates: [  0.750000000000000,  0.169735570000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 131    coordinates: [  0.250000000000000,  0.169735570000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 132    coordinates: [  0.750000000000000,  0.169735570000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 133    coordinates: [  0.000000000000000,  0.330264430000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 134    coordinates: [  0.500000000000000,  0.330264430000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 135    coordinates: [  0.000000000000000,  0.330264430000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 136    coordinates: [  0.500000000000000,  0.330264430000000,  0.583333333333333 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 137    coordinates: [  0.000000000000000,  0.330264430000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 138    coordinates: [  0.500000000000000,  0.330264430000000,  0.916666666666667 ]    mass: 132.905452    reduced_to: 121  - symbol: Cs # 139    coordinates: [  0.000000000000000,  0.669735570000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 140    coordinates: [  0.500000000000000,  0.669735570000000,  0.083333333333333 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 141    coordinates: [  0.000000000000000,  0.669735570000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 142    coordinates: [  0.500000000000000,  0.669735570000000,  0.416666666666667 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 143    coordinates: [  0.000000000000000,  0.669735570000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 127  - symbol: Cs # 144    coordinates: [  0.500000000000000,  0.669735570000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 127born_effective_charge:- # 1 (Cu)  - [  0.904504680000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.817589730000000, -0.068745150000000 ]  - [ -0.000000000000000,  0.020386080000000,  1.118812030000000 ]- # 2 (Cu)  - [  0.904504680000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.817589730000000,  0.068745150000000 ]  - [  0.000000000000000, -0.020386080000000,  1.118812030000000 ]- # 3 (Cu)  - [  0.904504680000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.817589730000000, -0.068745150000000 ]  - [ -0.000000000000000,  0.020386080000000,  1.118812030000000 ]- # 4 (Cu)  - [  0.904504680000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.817589730000000,  0.068745150000000 ]  - [  0.000000000000000, -0.020386080000000,  1.118812030000000 ]- # 5 (Br)  - [ -0.888848090000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.059399300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.246135120000000 ]- # 6 (Br)  - [ -0.888848090000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.059399300000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.246135120000000 ]- # 7 (Br)  - [ -1.201308640000000, -0.291265290000000,  0.000000000000000 ]  - [ -0.299596940000000, -1.001506110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.212391720000000 ]- # 8 (Br)  - [ -1.201308640000000, -0.291265290000000,  0.000000000000000 ]  - [ -0.299596940000000, -1.001506110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.212391720000000 ]- # 9 (Br)  - [ -1.201308640000000,  0.291265290000000,  0.000000000000000 ]  - [  0.299596940000000, -1.001506110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.212391720000000 ]- # 10 (Br)  - [ -1.201308640000000,  0.291265290000000,  0.000000000000000 ]  - [  0.299596940000000, -1.001506110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.212391720000000 ]- # 11 (Cs)  - [  1.482456010000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.427232060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.433294500000000 ]- # 12 (Cs)  - [  1.482456010000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.427232060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.433294500000000 ]dielectric_constant:  - [  4.103597570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.980834240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.282801070000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0291934000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002667400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000910400000000, -0.0000182100000000,  0.0000117000000000 ]  - [   0.0000634800000000,  0.0000191500000000, -0.0000029800000000 ]  - [  -0.0000910400000000,  0.0000182100000000, -0.0000117000000000 ]  - [   0.0000634800000000, -0.0000191500000000,  0.0000029800000000 ]  - [   0.0001225500000000,  0.0000515900000000,  0.0000604600000000 ]  - [   0.0003830700000000,  0.0007535700000000, -0.0009428400000000 ]  - [   0.0000844200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000242000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001225500000000, -0.0000515900000000, -0.0000604600000000 ]  - [   0.0003830700000000, -0.0007535700000000,  0.0009428400000000 ]  - [   0.0003163100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0122063200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000765400000000, -0.0000140200000000,  0.0000255100000000 ]  - [  -0.0001326100000000,  0.0001179800000000, -0.0001240900000000 ]  - [   0.0000765400000000,  0.0000140200000000, -0.0000255100000000 ]  - [  -0.0001326100000000, -0.0001179800000000,  0.0001240900000000 ]  - [  -0.0013386200000000,  0.0023741300000000,  0.0001412800000000 ]  - [   0.0000866800000000, -0.0000204900000000, -0.0000024200000000 ]  - [  -0.0001220300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000489700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013386200000000, -0.0023741300000000, -0.0001412800000000 ]  - [   0.0000866800000000,  0.0000204900000000,  0.0000024200000000 ]  - [   0.0001532100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001524700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000049200000000, -0.0000031600000000,  0.0000373500000000 ]  - [  -0.0000043400000000, -0.0000083800000000, -0.0000344500000000 ]  - [  -0.0000049200000000,  0.0000031600000000, -0.0000373500000000 ]  - [  -0.0000043400000000,  0.0000083800000000,  0.0000344500000000 ]  - [  -0.0000481300000000, -0.0001335700000000,  0.0000227300000000 ]  - [   0.0001008600000000,  0.0000268000000000, -0.0000301600000000 ]  - [  -0.0000558200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000522100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000481300000000,  0.0001335700000000, -0.0000227300000000 ]  - [   0.0001008600000000, -0.0000268000000000,  0.0000301600000000 ]  - [  -0.0001681100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001220600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000113500000000, -0.0000396600000000,  0.0000721300000000 ]  - [   0.0000667900000000, -0.0000181500000000, -0.0000267700000000 ]  - [   0.0000113500000000,  0.0000396600000000, -0.0000721300000000 ]  - [   0.0000667900000000,  0.0000181500000000,  0.0000267700000000 ]  - [   0.0000523300000000, -0.0000735400000000,  0.0000994500000000 ]  - [   0.0000519800000000, -0.0000567900000000, -0.0001115000000000 ]  - [   0.0000106000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000108200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000523300000000,  0.0000735400000000, -0.0000994500000000 ]  - [   0.0000519800000000,  0.0000567900000000,  0.0001115000000000 ]  - [   0.0000053800000000,  0.0007761500000000, -0.0000673700000000 ]  - [  -0.0000476200000000,  0.0007928000000000,  0.0000530100000000 ]  - [   0.0000139400000000,  0.0007373100000000,  0.0000456100000000 ]  - [  -0.0000311600000000,  0.0007696500000000, -0.0000110500000000 ]  - [  -0.0000183700000000,  0.0005054300000000,  0.0000146100000000 ]  - [  -0.0001287000000000,  0.0007592900000000, -0.0000447100000000 ]  - [  -0.0000183700000000, -0.0005054300000000, -0.0000146100000000 ]  - [  -0.0001287000000000, -0.0007592900000000,  0.0000447100000000 ]  - [   0.0000139400000000, -0.0007373100000000, -0.0000456100000000 ]  - [  -0.0000311600000000, -0.0007696500000000,  0.0000110500000000 ]  - [   0.0000053800000000, -0.0007761500000000,  0.0000673700000000 ]  - [  -0.0000476200000000, -0.0007928000000000, -0.0000530100000000 ]  - [  -0.0001726900000000,  0.0003409800000000, -0.0000749100000000 ]  - [  -0.0006439000000000,  0.0005193900000000,  0.0000157800000000 ]  - [  -0.0003950500000000,  0.0005934200000000,  0.0000377900000000 ]  - [  -0.0006058200000000,  0.0005264600000000, -0.0000065200000000 ]  - [   0.0069003300000000,  0.0106385800000000, -0.0074644100000000 ]  - [  -0.0006725100000000,  0.0005103300000000, -0.0000075100000000 ]  - [   0.0002554200000000, -0.0005846700000000, -0.0000259000000000 ]  - [   0.0006419500000000, -0.0007754200000000,  0.0002063700000000 ]  - [   0.0004310700000000, -0.0005766400000000, -0.0000677400000000 ]  - [   0.0005740800000000, -0.0005716100000000,  0.0000162100000000 ]  - [   0.0004180200000000, -0.0005451500000000,  0.0000775000000000 ]  - [   0.0003135300000000, -0.0004991900000000, -0.0003746300000000 ]  - [   0.0069003300000000, -0.0106385800000000,  0.0074644100000000 ]  - [  -0.0006725100000000, -0.0005103300000000,  0.0000075100000000 ]  - [  -0.0003950500000000, -0.0005934200000000, -0.0000377900000000 ]  - [  -0.0006058200000000, -0.0005264600000000,  0.0000065200000000 ]  - [  -0.0001726900000000, -0.0003409800000000,  0.0000749100000000 ]  - [  -0.0006439000000000, -0.0005193900000000, -0.0000157800000000 ]  - [   0.0004180200000000,  0.0005451500000000, -0.0000775000000000 ]  - [   0.0003135300000000,  0.0004991900000000,  0.0003746300000000 ]  - [   0.0004310700000000,  0.0005766400000000,  0.0000677400000000 ]  - [   0.0005740800000000,  0.0005716100000000, -0.0000162100000000 ]  - [   0.0002554200000000,  0.0005846700000000,  0.0000259000000000 ]  - [   0.0006419500000000,  0.0007754200000000, -0.0002063700000000 ]  - [   0.0002945800000000,  0.0006011500000000, -0.0000854200000000 ]  - [  -0.0000875600000000,  0.0007623500000000, -0.0000278500000000 ]  - [   0.0000928100000000,  0.0007886100000000, -0.0000214500000000 ]  - [  -0.0000728700000000,  0.0007690900000000,  0.0000023800000000 ]  - [   0.0014103400000000,  0.0085855400000000,  0.0044822900000000 ]  - [  -0.0001187300000000,  0.0007743300000000,  0.0000230000000000 ]  - [   0.0014103400000000, -0.0085855400000000, -0.0044822900000000 ]  - [  -0.0001187300000000, -0.0007743300000000, -0.0000230000000000 ]  - [   0.0000928100000000, -0.0007886100000000,  0.0000214500000000 ]  - [  -0.0000728700000000, -0.0007690900000000, -0.0000023800000000 ]  - [   0.0002945800000000, -0.0006011500000000,  0.0000854200000000 ]  - [  -0.0000875600000000, -0.0007623500000000,  0.0000278500000000 ]  - [  -0.0006003400000000,  0.0005735600000000, -0.0000517800000000 ]  - [  -0.0004794100000000,  0.0005779700000000,  0.0000641500000000 ]  - [  -0.0005605000000000,  0.0005321500000000,  0.0000122400000000 ]  - [  -0.0005166300000000,  0.0005399900000000, -0.0000462600000000 ]  - [  -0.0006790100000000,  0.0005072700000000,  0.0000440600000000 ]  - [  -0.0006553500000000,  0.0003529100000000, -0.0000067800000000 ]  - [   0.0007489500000000, -0.0005068600000000, -0.0000849400000000 ]  - [   0.0003828500000000, -0.0005768700000000,  0.0000104900000000 ]  - [   0.0006314400000000, -0.0004855800000000, -0.0000092300000000 ]  - [   0.0004406100000000, -0.0005661000000000,  0.0000114400000000 ]  - [   0.0006210500000000, -0.0006986500000000,  0.0001252900000000 ]  - [   0.0004117200000000, -0.0005713900000000, -0.0000219800000000 ]  - [  -0.0006790100000000, -0.0005072700000000, -0.0000440600000000 ]  - [  -0.0006553500000000, -0.0003529100000000,  0.0000067800000000 ]  - [  -0.0005605000000000, -0.0005321500000000, -0.0000122400000000 ]  - [  -0.0005166300000000, -0.0005399900000000,  0.0000462600000000 ]  - [  -0.0006003400000000, -0.0005735600000000,  0.0000517800000000 ]  - [  -0.0004794100000000, -0.0005779700000000, -0.0000641500000000 ]  - [   0.0006210500000000,  0.0006986500000000, -0.0001252900000000 ]  - [   0.0004117200000000,  0.0005713900000000,  0.0000219800000000 ]  - [   0.0006314400000000,  0.0004855800000000,  0.0000092300000000 ]  - [   0.0004406100000000,  0.0005661000000000, -0.0000114400000000 ]  - [   0.0007489500000000,  0.0005068600000000,  0.0000849400000000 ]  - [   0.0003828500000000,  0.0005768700000000, -0.0000104900000000 ]  - [   0.0002991600000000,  0.0003800600000000,  0.0004911700000000 ]  - [   0.0001424000000000,  0.0004406100000000, -0.0001218800000000 ]  - [  -0.0000383300000000,  0.0004063400000000, -0.0000178000000000 ]  - [   0.0000768600000000,  0.0004010200000000,  0.0000602900000000 ]  - [   0.0003724200000000, -0.0000077200000000, -0.0004663700000000 ]  - [   0.0003157800000000,  0.0004782500000000,  0.0000626900000000 ]  - [   0.0003724200000000,  0.0000077200000000,  0.0004663700000000 ]  - [   0.0003157800000000, -0.0004782500000000, -0.0000626900000000 ]  - [  -0.0000383300000000, -0.0004063400000000,  0.0000178000000000 ]  - [   0.0000768600000000, -0.0004010200000000, -0.0000602900000000 ]  - [   0.0002991600000000, -0.0003800600000000, -0.0004911700000000 ]  - [   0.0001424000000000, -0.0004406100000000,  0.0001218800000000 ]  - [  -0.0002443800000000,  0.0001028300000000, -0.0003743800000000 ]  - [   0.0001223300000000,  0.0004084100000000,  0.0000186400000000 ]  - [  -0.0001194000000000,  0.0003941600000000, -0.0000142400000000 ]  - [   0.0000937400000000,  0.0004125900000000, -0.0000099800000000 ]  - [  -0.0006199600000000,  0.0004402000000000,  0.0002957000000000 ]  - [   0.0001712700000000,  0.0004192500000000, -0.0000087000000000 ]  - [  -0.0006199600000000, -0.0004402000000000, -0.0002957000000000 ]  - 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