# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2dbbcfba-6b90-4211-8f84-413ef77a4d85/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 CdI2 / P-3m1 (164) / materials id 567296](https://mdr.nims.go.jp/datasets/86f7ea0d-93e0-4238-aaff-186d5bde7da7)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   4,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.222515600000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.111257800000000,     3.656805770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.591721960000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.332764910000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.667235090000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: I  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.082778090000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.415512860000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.917221910000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.584487140000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.236825649619862,     0.136731352838573,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.273462705677146,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.048563204279007 ] # c*unit_cell:  lattice:  - [     4.222515600000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.111257800000000,     3.656805770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.591721960000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 9supercell:  lattice:  - [    16.890062400000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.445031200000001,    14.627223080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.591721960000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.166666667500000,  0.083333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.416666667500000,  0.083333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.666666667500000,  0.083333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.916666667500000,  0.083333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 5    coordinates: [  0.166666667500000,  0.333333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.416666667500000,  0.333333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 7    coordinates: [  0.666666667500000,  0.333333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.916666667500000,  0.333333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 9    coordinates: [  0.166666667500000,  0.583333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 10    coordinates: [  0.416666667500000,  0.583333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 11    coordinates: [  0.666666667500000,  0.583333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 12    coordinates: [  0.916666667500000,  0.583333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 13    coordinates: [  0.166666667500000,  0.833333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 14    coordinates: [  0.416666667500000,  0.833333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 15    coordinates: [  0.666666667500000,  0.833333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 16    coordinates: [  0.916666667500000,  0.833333332500000,  0.332764910000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 17    coordinates: [  0.083333332500000,  0.166666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.333333332500000,  0.166666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.583333332500000,  0.166666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 20    coordinates: [  0.833333332500000,  0.166666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 21    coordinates: [  0.083333332500000,  0.416666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 22    coordinates: [  0.333333332500000,  0.416666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 23    coordinates: [  0.583333332500000,  0.416666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 24    coordinates: [  0.833333332500000,  0.416666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 25    coordinates: [  0.083333332500000,  0.666666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 26    coordinates: [  0.333333332500000,  0.666666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 27    coordinates: [  0.583333332500000,  0.666666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 28    coordinates: [  0.833333332500000,  0.666666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 29    coordinates: [  0.083333332500000,  0.916666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 30    coordinates: [  0.333333332500000,  0.916666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 31    coordinates: [  0.583333332500000,  0.916666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 32    coordinates: [  0.833333332500000,  0.916666667500000,  0.667235090000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 37    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 39    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 42    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 44    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 45    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 47    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: I  # 49    coordinates: [  0.083333332500000,  0.166666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.333333332500000,  0.166666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.583333332500000,  0.166666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.833333332500000,  0.166666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 53    coordinates: [  0.083333332500000,  0.416666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 54    coordinates: [  0.333333332500000,  0.416666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 55    coordinates: [  0.583333332500000,  0.416666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 56    coordinates: [  0.833333332500000,  0.416666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 57    coordinates: [  0.083333332500000,  0.666666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 58    coordinates: [  0.333333332500000,  0.666666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 59    coordinates: [  0.583333332500000,  0.666666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 60    coordinates: [  0.833333332500000,  0.666666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 61    coordinates: [  0.083333332500000,  0.916666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 62    coordinates: [  0.333333332500000,  0.916666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 63    coordinates: [  0.583333332500000,  0.916666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 64    coordinates: [  0.833333332500000,  0.916666667500000,  0.082778090000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 65    coordinates: [  0.083333332500000,  0.166666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 66    coordinates: [  0.333333332500000,  0.166666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 67    coordinates: [  0.583333332500000,  0.166666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 68    coordinates: [  0.833333332500000,  0.166666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 69    coordinates: [  0.083333332500000,  0.416666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 70    coordinates: [  0.333333332500000,  0.416666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 71    coordinates: [  0.583333332500000,  0.416666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 72    coordinates: [  0.833333332500000,  0.416666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 73    coordinates: [  0.083333332500000,  0.666666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 74    coordinates: [  0.333333332500000,  0.666666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 75    coordinates: [  0.583333332500000,  0.666666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 76    coordinates: [  0.833333332500000,  0.666666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 77    coordinates: [  0.083333332500000,  0.916666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 78    coordinates: [  0.333333332500000,  0.916666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 79    coordinates: [  0.583333332500000,  0.916666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 80    coordinates: [  0.833333332500000,  0.916666667500000,  0.415512860000000 ]    mass: 126.904470    reduced_to: 65  - symbol: I  # 81    coordinates: [  0.166666667500000,  0.083333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 82    coordinates: [  0.416666667500000,  0.083333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 83    coordinates: [  0.666666667500000,  0.083333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 84    coordinates: [  0.916666667500000,  0.083333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 85    coordinates: [  0.166666667500000,  0.333333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 86    coordinates: [  0.416666667500000,  0.333333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 87    coordinates: [  0.666666667500000,  0.333333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 88    coordinates: [  0.916666667500000,  0.333333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 89    coordinates: [  0.166666667500000,  0.583333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 90    coordinates: [  0.416666667500000,  0.583333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 91    coordinates: [  0.666666667500000,  0.583333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 92    coordinates: [  0.916666667500000,  0.583333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 93    coordinates: [  0.166666667500000,  0.833333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 94    coordinates: [  0.416666667500000,  0.833333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 95    coordinates: [  0.666666667500000,  0.833333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 96    coordinates: [  0.916666667500000,  0.833333332500000,  0.917221910000000 ]    mass: 126.904470    reduced_to: 81  - symbol: I  # 97    coordinates: [  0.166666667500000,  0.083333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 98    coordinates: [  0.416666667500000,  0.083333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 99    coordinates: [  0.666666667500000,  0.083333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 100    coordinates: [  0.916666667500000,  0.083333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - 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symbol: I  # 109    coordinates: [  0.166666667500000,  0.833333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 110    coordinates: [  0.416666667500000,  0.833333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 111    coordinates: [  0.666666667500000,  0.833333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 112    coordinates: [  0.916666667500000,  0.833333332500000,  0.584487140000000 ]    mass: 126.904470    reduced_to: 97  - symbol: I  # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 114    coordinates: [  0.250000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 115    coordinates: [  0.500000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 116    coordinates: [  0.750000000000000,  0.000000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 117    coordinates: [  0.000000000000000,  0.250000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 118    coordinates: [  0.250000000000000,  0.250000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 119    coordinates: [  0.500000000000000,  0.250000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 120    coordinates: [  0.750000000000000,  0.250000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 121    coordinates: [  0.000000000000000,  0.500000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 122    coordinates: [  0.250000000000000,  0.500000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 123    coordinates: [  0.500000000000000,  0.500000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 125    coordinates: [  0.000000000000000,  0.750000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 126    coordinates: [  0.250000000000000,  0.750000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 127    coordinates: [  0.500000000000000,  0.750000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.249979480000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 130    coordinates: [  0.250000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 131    coordinates: [  0.500000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 132    coordinates: [  0.750000000000000,  0.000000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 133    coordinates: [  0.000000000000000,  0.250000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 134    coordinates: [  0.250000000000000,  0.250000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 135    coordinates: [  0.500000000000000,  0.250000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 136    coordinates: [  0.750000000000000,  0.250000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 137    coordinates: [  0.000000000000000,  0.500000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 138    coordinates: [  0.250000000000000,  0.500000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 139    coordinates: [  0.500000000000000,  0.500000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 140    coordinates: [  0.750000000000000,  0.500000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 141    coordinates: [  0.000000000000000,  0.750000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 142    coordinates: [  0.250000000000000,  0.750000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 143    coordinates: [  0.500000000000000,  0.750000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.750020520000000 ]    mass: 126.904470    reduced_to: 129born_effective_charge:- # 1 (Cd)  - [  3.016629860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016629860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682966410000000 ]- # 2 (Cd)  - [  3.016629860000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.016629860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.682966410000000 ]- # 3 (Cd)  - [  3.006144960000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.006144960000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.659660570000000 ]- # 4 (I)  - [ -1.513040310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.513040310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.838424410000000 ]- # 5 (I)  - [ -1.489133810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.489133810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.849025600000000 ]- # 6 (I)  - [ -1.513040310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.513040310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.838424410000000 ]- # 7 (I)  - [ -1.489133810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.489133810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.849025600000000 ]- # 8 (I)  - [ -1.517528210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.517528210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.825346680000000 ]- # 9 (I)  - [ -1.517528210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.517528210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.825346680000000 ]dielectric_constant:  - [  6.003667140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.003667140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.847409960000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0347595700000000,  0.0000009200000000,  0.0001057300000000 ]  - [   0.0056267000000000, -0.0000092800000000,  0.0000779800000000 ]  - [   0.0015937800000000,  0.0000004900000000,  0.0000871800000000 ]  - [   0.0055855300000000,  0.0000102000000000,  0.0000963700000000 ]  - [  -0.0008159600000000, -0.0037158000000000,  0.0021375800000000 ]  - [  -0.0008240500000000,  0.0037231700000000, -0.0019707500000000 ]  - [   0.0010043300000000,  0.0004908900000000,  0.0001063500000000 ]  - [   0.0010031700000000, -0.0004898600000000,  0.0000695000000000 ]  - [  -0.0001814400000000, -0.0010247700000000,  0.0006853300000000 ]  - [   0.0001543900000000, -0.0000004200000000,  0.0000868500000000 ]  - [  -0.0001813900000000,  0.0010242600000000, -0.0005103400000000 ]  - [   0.0001545400000000,  0.0000005200000000,  0.0000879300000000 ]  - [  -0.0008238900000000, -0.0037041900000000,  0.0021366500000000 ]  - [   0.0010044200000000, -0.0004907200000000,  0.0000634400000000 ]  - [   0.0010032300000000,  0.0004900800000000,  0.0001102800000000 ]  - [  -0.0008161900000000,  0.0036959700000000, -0.0019534700000000 ]  - [  -0.0003200100000000,  0.0001030000000000, -0.0003309200000000 ]  - [  -0.0003204800000000, -0.0001032000000000,  0.0001559600000000 ]  - [   0.0003237900000000,  0.0000727500000000,  0.0000457700000000 ]  - [   0.0003236900000000, -0.0000727500000000, -0.0002206600000000 ]  - [   0.0001597400000000, -0.0001671400000000, -0.0001985700000000 ]  - [  -0.0005760600000000, -0.0000001500000000, -0.0000874700000000 ]  - [   0.0001599300000000,  0.0001673200000000,  0.0000234200000000 ]  - [   0.0002249000000000, -0.0000000900000000, -0.0000876600000000 ]  - [   0.0000342300000000, -0.0000944600000000, -0.0000656300000000 ]  - [  -0.0000335100000000, -0.0001572500000000, -0.0000225600000000 ]  - [  -0.0000331500000000,  0.0001569900000000, -0.0001525600000000 ]  - [   0.0000338000000000,  0.0000949700000000, -0.0001100900000000 ]  - [  -0.0001416000000000, -0.0000003000000000, -0.0000879700000000 ]  - [  -0.0000554500000000, -0.0003011000000000,  0.0001142000000000 ]  - [   0.0002387900000000,  0.0000000100000000, -0.0000874800000000 ]  - [  -0.0000546900000000,  0.0003004800000000, -0.0002895800000000 ]  - [  -0.0003427600000000,  0.0000744900000000,  0.0002299800000000 ]  - [  -0.0003422300000000, -0.0000739300000000, -0.0002306500000000 ]  - [   0.0003659400000000,  0.0000775100000000, -0.0001771000000000 ]  - [   0.0003656000000000, -0.0000776000000000,  0.0001764900000000 ]  - [   0.0000946600000000, -0.0001154100000000,  0.0001177800000000 ]  - [  -0.0004710900000000,  0.0000005400000000,  0.0000002100000000 ]  - [   0.0000946700000000,  0.0001152300000000, -0.0001180600000000 ]  - [   0.0002727100000000,  0.0000000300000000, -0.0000001300000000 ]  - [   0.0000824200000000, -0.0001097400000000, -0.0000152700000000 ]  - [  -0.0000797200000000, -0.0001381800000000, -0.0000234500000000 ]  - [  -0.0000809800000000,  0.0001381000000000,  0.0000234700000000 ]  - [   0.0000826400000000,  0.0001096800000000,  0.0000150800000000 ]  - [  -0.0001052000000000, -0.0000003800000000, -0.0000001900000000 ]  - [  -0.0000439000000000, -0.0003562200000000, -0.0002003200000000 ]  - [   0.0001810400000000, -0.0000001000000000, -0.0000003100000000 ]  - [  -0.0000443200000000,  0.0003560000000000,  0.0002000300000000 ]  - [   0.0001175300000000,  0.0000331400000000,  0.0002151600000000 ]  - [   0.0001175300000000, -0.0000339700000000,  0.0004014900000000 ]  - [  -0.0001121900000000, -0.0000380200000000,  0.0003741800000000 ]  - [  -0.0001122100000000,  0.0000378100000000,  0.0002418000000000 ]  - [  -0.0000075700000000,  0.0000939200000000,  0.0002524000000000 ]  - [   0.0000573000000000,  0.0000000600000000,  0.0003073500000000 ]  - [  -0.0000073700000000, -0.0000944100000000,  0.0003637800000000 ]  - [  -0.0000513500000000, -0.0000002200000000,  0.0003078500000000 ]  - [   0.0000545400000000,  0.0000625700000000,  0.0003185200000000 ]  - [  -0.0000566600000000,  0.0000878000000000,  0.0003233000000000 ]  - [  -0.0000564300000000, -0.0000878600000000,  0.0002928400000000 ]  - [   0.0000545100000000, -0.0000626700000000,  0.0002973500000000 ]  - [   0.0001757100000000,  0.0000001000000000,  0.0003089200000000 ]  - [  -0.0000779700000000,  0.0000778100000000,  0.0006351600000000 ]  - [  -0.0002086800000000, -0.0000000600000000,  0.0003079700000000 ]  - [  -0.0000776100000000, -0.0000781200000000, -0.0000185900000000 ]  - 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[   0.0008083900000000,  0.0000005000000000, -0.0015470400000000 ]  - [  -0.0003372700000000,  0.0008367800000000, -0.0016442700000000 ]  - [  -0.0002226400000000,  0.0000001000000000, -0.0015452600000000 ]  - [  -0.0003366700000000, -0.0008354500000000, -0.0014461300000000 ]  - [   0.0001201600000000, -0.0000061100000000,  0.0015575000000000 ]  - [   0.0001201100000000,  0.0000065500000000,  0.0015326900000000 ]  - [  -0.0001322900000000,  0.0000407800000000,  0.0014483400000000 ]  - [  -0.0001322500000000, -0.0000407800000000,  0.0016416000000000 ]  - [  -0.0000233100000000,  0.0000395600000000,  0.0016442400000000 ]  - [   0.0001310700000000,  0.0000001100000000,  0.0015449500000000 ]  - [  -0.0000233800000000, -0.0000395500000000,  0.0014455400000000 ]  - [  -0.0000821700000000, -0.0000002000000000,  0.0015449000000000 ]  - [  -0.0000157200000000,  0.0000381600000000,  0.0015646500000000 ]  - [   0.0000115700000000,  0.0001247400000000,  0.0016547400000000 ]  - [   0.0000114000000000, -0.0001248900000000,  0.0014353100000000 ]  - [  -0.0000160500000000, -0.0000384600000000,  0.0015252500000000 ]  - [   0.0000451600000000, -0.0000000700000000,  0.0015452600000000 ]  - [   0.0000126000000000,  0.0000417100000000,  0.0015581400000000 ]  - [  -0.0000714500000000,  0.0000000800000000,  0.0015450100000000 ]  - [   0.0000121800000000, -0.0000417300000000,  0.0015320800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0291282500000000 ]  - [   0.0000076600000000, -0.0023669900000000, -0.0036564900000000 ]  - [   0.0000000000000000, -0.0006903400000000, -0.0009327600000000 ]  - [  -0.0000076600000000, -0.0023669900000000, -0.0036564900000000 ]  - [   0.0020460400000000,  0.0011901300000000, -0.0036564900000000 ]  - [  -0.0020460400000000,  0.0011901300000000, -0.0036564900000000 ]  - [   0.0000234600000000,  0.0000135500000000, -0.0005339100000000 ]  - [  -0.0000234600000000,  0.0000135500000000, -0.0005339100000000 ]  - [   0.0005978600000000,  0.0003451700000000, -0.0009327600000000 ]  - [   0.0000000000000000, -0.0000210100000000, -0.0005339500000000 ]  - [  -0.0005978600000000,  0.0003451700000000, -0.0009327600000000 ]  - [   0.0000000000000000, -0.0000270900000000, -0.0005339100000000 ]  - [   0.0020537100000000,  0.0011768600000000, -0.0036564900000000 ]  - [  -0.0000182000000000,  0.0000105100000000, -0.0005339500000000 ]  - [   0.0000182000000000,  0.0000105100000000, -0.0005339500000000 ]  - [  -0.0020537100000000,  0.0011768600000000, -0.0036564900000000 ]  - [  -0.0002443900000000,  0.0001411000000000,  0.0003000800000000 ]  - [   0.0002443900000000,  0.0001411000000000,  0.0003000800000000 ]  - [   0.0001332400000000,  0.0000512400000000,  0.0001087000000000 ]  - [  -0.0001332400000000,  0.0000512400000000,  0.0001087000000000 ]  - [  -0.0001110000000000,  0.0000897700000000,  0.0001087000000000 ]  - [   0.0000000000000000,  0.0002332500000000,  0.0001305700000000 ]  - [   0.0001110000000000,  0.0000897700000000,  0.0001087000000000 ]  - 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