# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f04bc02e-c385-4539-9642-4b6b72d80487/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 Ag2HgI4 / I-4 (82) / materials id 23485](https://mdr.nims.go.jp/datasets/043cad97-7d4c-456b-b16d-2d6de4f0c049)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.142710350000000,     3.142710340000000,     6.270122625000000 ] # a  - [     3.142710350000000,    -3.142710340000000,     6.270122625000000 ] # b  - [     3.142710340000000,     3.142710350000000,    -6.270122625000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: I  # 3    coordinates: [  0.631689320000000,  0.135666470000000,  0.038103870000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.864333530000000,  0.902437400000000,  0.496022850000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.097562600000000,  0.593585450000000,  0.961896130000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.406414550000000,  0.368310680000000,  0.503977150000000 ]    mass: 126.904470  - symbol: Hg # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [    -0.000000000253123,     0.159098340321275,     0.079743257014850 ] # a*  - [     0.159098340321275,     0.000000000253123,     0.079743257014850 ] # b*  - [     0.159098340068152,     0.159098340574397,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.285420690000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -0.000000010000000,     6.285420690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.540245250000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 2  - symbol: I  # 5    coordinates: [  0.771040510000000,  0.267063360000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.767063360000000,  0.728959490000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.228959490000000,  0.732936640000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.232936640000000,  0.271040510000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.271040510000000,  0.767063360000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 10    coordinates: [  0.267063360000000,  0.228959490000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 11    coordinates: [  0.728959490000000,  0.232936640000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 12    coordinates: [  0.732936640000000,  0.771040510000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 8  - symbol: Hg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 13supercell:  lattice:  - [    18.856262070000000,     0.000000030000000,     0.000000000000000 ] # a  - [    -0.000000030000000,    18.856262070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.540245250000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: Ag # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 10  - symbol: I  # 37    coordinates: [  0.257013503333333,  0.089021120000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.590346836666667,  0.089021120000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.923680170000000,  0.089021120000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.257013503333333,  0.422354453333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 41    coordinates: [  0.590346836666667,  0.422354453333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 42    coordinates: [  0.923680170000000,  0.422354453333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 43    coordinates: [  0.257013503333333,  0.755687786666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 44    coordinates: [  0.590346836666667,  0.755687786666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 45    coordinates: [  0.923680170000000,  0.755687786666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 46    coordinates: [  0.255687786666667,  0.242986496666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.589021120000000,  0.242986496666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 48    coordinates: [  0.922354453333333,  0.242986496666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 49    coordinates: [  0.255687786666667,  0.576319830000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 50    coordinates: [  0.589021120000000,  0.576319830000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 51    coordinates: [  0.922354453333333,  0.576319830000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 52    coordinates: [  0.255687786666667,  0.909653163333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 53    coordinates: [  0.589021120000000,  0.909653163333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 54    coordinates: [  0.922354453333333,  0.909653163333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 55    coordinates: [  0.076319830000000,  0.244312213333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 56    coordinates: [  0.409653163333333,  0.244312213333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 57    coordinates: [  0.742986496666667,  0.244312213333333,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 58    coordinates: [  0.076319830000000,  0.577645546666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 59    coordinates: [  0.409653163333333,  0.577645546666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 60    coordinates: [  0.742986496666667,  0.577645546666667,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 61    coordinates: [  0.076319830000000,  0.910978880000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 62    coordinates: [  0.409653163333333,  0.910978880000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 63    coordinates: [  0.742986496666667,  0.910978880000000,  0.364625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 64    coordinates: [  0.077645546666667,  0.090346836666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 65    coordinates: [  0.410978880000000,  0.090346836666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 66    coordinates: [  0.744312213333333,  0.090346836666667,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 67    coordinates: [  0.077645546666667,  0.423680170000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 68    coordinates: [  0.410978880000000,  0.423680170000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 69    coordinates: [  0.744312213333333,  0.423680170000000,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 70    coordinates: [  0.077645546666667,  0.757013503333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 71    coordinates: [  0.410978880000000,  0.757013503333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 72    coordinates: [  0.744312213333333,  0.757013503333333,  0.135374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 73    coordinates: [  0.090346836666667,  0.255687786666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 74    coordinates: [  0.423680170000000,  0.255687786666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 75    coordinates: [  0.757013503333333,  0.255687786666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 76    coordinates: [  0.090346836666667,  0.589021120000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 77    coordinates: [  0.423680170000000,  0.589021120000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 78    coordinates: [  0.757013503333333,  0.589021120000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 79    coordinates: [  0.090346836666667,  0.922354453333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 80    coordinates: [  0.423680170000000,  0.922354453333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 81    coordinates: [  0.757013503333333,  0.922354453333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 82    coordinates: [  0.089021120000000,  0.076319830000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 83    coordinates: [  0.422354453333333,  0.076319830000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 84    coordinates: [  0.755687786666667,  0.076319830000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 85    coordinates: [  0.089021120000000,  0.409653163333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 86    coordinates: [  0.422354453333333,  0.409653163333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 87    coordinates: [  0.755687786666667,  0.409653163333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 88    coordinates: [  0.089021120000000,  0.742986496666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 89    coordinates: [  0.422354453333333,  0.742986496666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 90    coordinates: [  0.755687786666667,  0.742986496666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 91    coordinates: [  0.242986496666667,  0.077645546666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 92    coordinates: [  0.576319830000000,  0.077645546666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 93    coordinates: [  0.909653163333333,  0.077645546666667,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 94    coordinates: [  0.242986496666667,  0.410978880000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 95    coordinates: [  0.576319830000000,  0.410978880000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 96    coordinates: [  0.909653163333333,  0.410978880000000,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 97    coordinates: [  0.242986496666667,  0.744312213333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 98    coordinates: [  0.576319830000000,  0.744312213333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 99    coordinates: [  0.909653163333333,  0.744312213333333,  0.864625960000000 ]    mass: 126.904470    reduced_to: 55  - symbol: I  # 100    coordinates: [  0.244312213333333,  0.257013503333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 101    coordinates: [  0.577645546666667,  0.257013503333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 102    coordinates: [  0.910978880000000,  0.257013503333333,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 103    coordinates: [  0.244312213333333,  0.590346836666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 104    coordinates: [  0.577645546666667,  0.590346836666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 105    coordinates: [  0.910978880000000,  0.590346836666667,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 106    coordinates: [  0.244312213333333,  0.923680170000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 107    coordinates: [  0.577645546666667,  0.923680170000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: I  # 108    coordinates: [  0.910978880000000,  0.923680170000000,  0.635374040000000 ]    mass: 126.904470    reduced_to: 64  - symbol: Hg # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 110    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 111    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 112    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 113    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 114    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 115    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 116    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 117    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 118    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 119    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 120    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 121    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 122    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 123    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 124    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 125    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109  - symbol: Hg # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 200.590000    reduced_to: 109born_effective_charge:- # 1 (Ag)  - [  1.222313580000000, -0.007965430000000,  0.000000000000000 ]  - [  0.007965430000000,  1.222313580000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.306482570000000 ]- # 2 (Ag)  - [  1.316483230000000, -0.075734140000000, -0.000000000000000 ]  - [  0.075734140000000,  1.316483230000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.164674020000000 ]- # 3 (I)  - [ -1.259998680000000,  0.501261250000000,  0.095226570000000 ]  - [  0.600686000000000, -1.321888810000000, -0.390369900000000 ]  - [  0.002467230000000, -0.334861450000000, -1.258488070000000 ]- # 4 (I)  - [ -1.321888810000000, -0.600686000000000,  0.390369900000000 ]  - [ -0.501261250000000, -1.259998680000000,  0.095226570000000 ]  - [  0.334861450000000,  0.002467230000000, -1.258488070000000 ]- # 5 (I)  - [ -1.259998680000000,  0.501261250000000, -0.095226570000000 ]  - [  0.600686000000000, -1.321888810000000,  0.390369900000000 ]  - [ -0.002467230000000,  0.334861450000000, -1.258488070000000 ]- # 6 (I)  - [ -1.321888810000000, -0.600686000000000, -0.390369900000000 ]  - [ -0.501261250000000, -1.259998680000000, -0.095226570000000 ]  - [ -0.334861450000000, -0.002467230000000, -1.258488070000000 ]- # 7 (Hg)  - [  2.624978180000000,  0.282549090000000,  0.000000000000000 ]  - [ -0.282549090000000,  2.624978180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.562795680000000 ]dielectric_constant:  - [  6.926812260000000, -0.000000340000000,  0.000000000000000 ]  - [  0.000000340000000,  6.926812260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.606779780000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000159098,  0.0000000000000000 ]  forces:  - [  -0.0309016900000000, -0.0000004000000000,  0.0000022100000000 ]  - [   0.0001803800000000, -0.0000088100000000,  0.0000112300000000 ]  - [   0.0001787200000000, -0.0000087400000000, -0.0000132300000000 ]  - [  -0.0000595500000000,  0.0000084400000000, -0.0000191000000000 ]  - [   0.0000875100000000,  0.0000955700000000, -0.0000868800000000 ]  - [   0.0000937600000000, -0.0000960300000000, -0.0000879400000000 ]  - [  -0.0000592400000000,  0.0000083200000000,  0.0000194900000000 ]  - [   0.0000934800000000, -0.0000959600000000,  0.0000877500000000 ]  - [   0.0000877500000000,  0.0000957300000000,  0.0000871600000000 ]  - [  -0.0008656900000000, -0.0004891700000000,  0.0005778900000000 ]  - [   0.0001374300000000,  0.0001021200000000, -0.0001006900000000 ]  - [   0.0001361200000000, -0.0000389100000000,  0.0000014500000000 ]  - [  -0.0000770100000000,  0.0000094000000000, -0.0000000200000000 ]  - [   0.0000313300000000, -0.0000111300000000,  0.0000034600000000 ]  - [   0.0000313600000000, -0.0000110500000000, -0.0000034300000000 ]  - [  -0.0008663900000000, -0.0004896800000000, -0.0005782800000000 ]  - [   0.0001358900000000, -0.0000390200000000, -0.0000013300000000 ]  - [   0.0001372100000000,  0.0001017400000000,  0.0001003000000000 ]  - [  -0.0000192600000000, -0.0000367300000000,  0.0001279500000000 ]  - [  -0.0000038900000000,  0.0000363600000000,  0.0001022200000000 ]  - [   0.0001018100000000, -0.0000029400000000, -0.0000234300000000 ]  - [  -0.0000342500000000,  0.0000026100000000,  0.0000080600000000 ]  - [  -0.0000342900000000,  0.0000025500000000, -0.0000080900000000 ]  - [   0.0000466700000000, -0.0000001800000000, -0.0000000300000000 ]  - [  -0.0000036300000000,  0.0000361300000000, -0.0001024600000000 ]  - [  -0.0000195100000000, -0.0000364300000000, -0.0001284100000000 ]  - [   0.0001018400000000, -0.0000030000000000,  0.0000234900000000 ]  - [   0.0004677600000000, -0.0005908200000000, -0.0006746700000000 ]  - [   0.0004686700000000, -0.0005929100000000,  0.0006761000000000 ]  - [   0.0001334000000000, -0.0000007300000000, -0.0000000100000000 ]  - [  -0.0000305100000000, -0.0000090100000000,  0.0000130500000000 ]  - [  -0.0000057700000000,  0.0001256200000000,  0.0000122200000000 ]  - [   0.0000765600000000, -0.0000154800000000, -0.0000251800000000 ]  - [  -0.0000056700000000,  0.0001256400000000, -0.0000122400000000 ]  - [  -0.0000308200000000, -0.0000088700000000, -0.0000134500000000 ]  - [   0.0000765800000000, -0.0000156000000000,  0.0000251700000000 ]  - [   0.0088173200000000,  0.0084995200000000,  0.0062693000000000 ]  - [  -0.0001038300000000, -0.0000479200000000, -0.0000908200000000 ]  - [  -0.0002023000000000,  0.0001303300000000,  0.0000860200000000 ]  - [   0.0000661000000000, -0.0001061300000000, -0.0000730600000000 ]  - [  -0.0000631400000000, -0.0000884200000000, -0.0000783300000000 ]  - [  -0.0000086900000000, -0.0000615600000000, -0.0000521800000000 ]  - [   0.0001869900000000, -0.0002766900000000, -0.0000360200000000 ]  - [  -0.0001320100000000,  0.0000324600000000, -0.0000721500000000 ]  - [  -0.0001267800000000, -0.0001476600000000, -0.0000957100000000 ]  - [   0.0000217200000000,  0.0001585400000000, -0.0000277900000000 ]  - [  -0.0001886800000000, -0.0000930200000000,  0.0001189600000000 ]  - [  -0.0001349600000000,  0.0001414100000000,  0.0001110500000000 ]  - [   0.0000031900000000,  0.0000489900000000,  0.0000290300000000 ]  - [  -0.0001525800000000,  0.0000055400000000,  0.0000989000000000 ]  - [  -0.0000617500000000, -0.0000092400000000,  0.0000562100000000 ]  - [   0.0073884500000000, -0.0093741900000000, -0.0062676600000000 ]  - [  -0.0001860600000000, -0.0000371100000000,  0.0001213700000000 ]  - [  -0.0003597200000000, -0.0002134400000000, -0.0000433600000000 ]  - [   0.0001899200000000, -0.0001301500000000, -0.0001113500000000 ]  - [  -0.0001195900000000, -0.0000040800000000, -0.0000505300000000 ]  - [  -0.0001251000000000,  0.0001750400000000, -0.0000736300000000 ]  - [   0.0000724500000000,  0.0000368600000000, -0.0000730400000000 ]  - [  -0.0000020000000000,  0.0000813300000000, -0.0000938000000000 ]  - [  -0.0000570600000000,  0.0000548400000000, -0.0000677500000000 ]  - [   0.0086486100000000,  0.0083487900000000, -0.0061699200000000 ]  - [  -0.0001959200000000,  0.0002737400000000, -0.0002330500000000 ]  - [  -0.0000975300000000,  0.0000953700000000, -0.0000553000000000 ]  - [   0.0073665700000000, -0.0090888700000000,  0.0061678300000000 ]  - [  -0.0002167100000000, -0.0002199700000000,  0.0001902900000000 ]  - [  -0.0000429600000000, -0.0000435900000000,  0.0000246600000000 ]  - [   0.0001463000000000,  0.0000426300000000,  0.0001169000000000 ]  - [   0.0000814800000000, -0.0000154800000000,  0.0000899000000000 ]  - [  -0.0000095900000000, -0.0000009000000000,  0.0000471500000000 ]  - [   0.0001642800000000,  0.0001517400000000,  0.0001736800000000 ]  - [   0.0000088200000000,  0.0001345300000000,  0.0000349700000000 ]  - [  -0.0000453500000000, -0.0000990700000000,  0.0000271500000000 ]  - [  -0.0000158800000000,  0.0001483800000000, -0.0002321200000000 ]  - [   0.0000138200000000, -0.0001236300000000, -0.0000969000000000 ]  - [  -0.0000978700000000, -0.0000325400000000, -0.0000614600000000 ]  - [   0.0000540500000000, -0.0001338100000000, -0.0000763900000000 ]  - [  -0.0000169900000000, -0.0000196900000000, -0.0000519900000000 ]  - [  -0.0000531500000000, -0.0000544000000000, -0.0000692600000000 ]  - [   0.0001954800000000, -0.0002767700000000, -0.0001915600000000 ]  - [  -0.0001779300000000, -0.0000284800000000,  0.0001711900000000 ]  - [  -0.0001228000000000, -0.0000375300000000, -0.0000804400000000 ]  - [   0.0001915200000000,  0.0001280700000000,  0.0000072700000000 ]  - [  -0.0002699800000000, -0.0000885700000000, -0.0000720000000000 ]  - [  -0.0002080700000000, -0.0000271900000000,  0.0001215500000000 ]  - [  -0.0000085200000000,  0.0000303000000000,  0.0000621800000000 ]  - [  -0.0000835100000000, -0.0000266900000000,  0.0000732600000000 ]  - [  -0.0001176100000000, -0.0000187800000000,  0.0000857300000000 ]  - [   0.0000382300000000, -0.0001567600000000,  0.0002009800000000 ]  - [  -0.0000691900000000,  0.0000577500000000,  0.0000686400000000 ]  - [  -0.0001777800000000, -0.0000524700000000,  0.0001103600000000 ]  - [   0.0002026600000000, -0.0001340100000000,  0.0000446400000000 ]  - [  -0.0001163300000000,  0.0001055200000000, -0.0000655900000000 ]  - [  -0.0001714900000000,  0.0001143900000000, -0.0003168300000000 ]  - [   0.0000603700000000,  0.0000093200000000, -0.0000695300000000 ]  - [  -0.0000468600000000,  0.0000887300000000, -0.0000768000000000 ]  - [  -0.0000105300000000,  0.0001232500000000, -0.0000941200000000 ]  - [  -0.0000106100000000,  0.0002930600000000,  0.0000871200000000 ]  - [  -0.0000915200000000,  0.0001107100000000, -0.0000846600000000 ]  - [   0.0000200000000000,  0.0000197400000000, -0.0000491100000000 ]  - [   0.0001818300000000, -0.0001621100000000, -0.0000535000000000 ]  - [  -0.0000345400000000, -0.0000588600000000,  0.0000357400000000 ]  - [   0.0000736700000000,  0.0000510800000000,  0.0000772900000000 ]  - [   0.0001347100000000,  0.0000239700000000,  0.0000839200000000 ]  - [   0.0000255800000000, -0.0000250500000000,  0.0000603700000000 ]  - [   0.0000595300000000, -0.0000330600000000,  0.0000728500000000 ]  - [   0.0003375900000000,  0.0001228100000000,  0.0001434900000000 ]  - [  -0.0000651000000000, -0.0000336700000000,  0.0000242300000000 ]  - [  -0.0001269000000000, -0.0000949200000000,  0.0002181200000000 ]  - [   0.0010066400000000,  0.0012559200000000,  0.0013500400000000 ]  - [   0.0010108800000000,  0.0012572200000000, -0.0013531600000000 ]  - [   0.0002664500000000,  0.0000212800000000,  0.0000000500000000 ]  - [  -0.0000215800000000, -0.0002660200000000,  0.0000132300000000 ]  - [  -0.0000597200000000,  0.0000377900000000,  0.0000497100000000 ]  - [   0.0001611300000000,  0.0000404000000000, -0.0000537300000000 ]  - [  -0.0000597900000000,  0.0000374100000000, -0.0000497500000000 ]  - [  -0.0000211200000000, -0.0002663700000000, -0.0000125400000000 ]  - [   0.0001610700000000,  0.0000401900000000,  0.0000536500000000 ]  - [  -0.0016644200000000,  0.0008630600000000,  0.0010614400000000 ]  - [   0.0002794200000000,  0.0000810700000000,  0.0000074600000000 ]  - [   0.0002674400000000, -0.0002089500000000, -0.0002168200000000 ]  - [  -0.0001439300000000,  0.0000105500000000, -0.0000001100000000 ]  - [   0.0000616000000000,  0.0000247700000000, -0.0000107800000000 ]  - [   0.0000618700000000,  0.0000247400000000,  0.0000106500000000 ]  - [  -0.0016666900000000,  0.0008649700000000, -0.0010642700000000 ]  - [   0.0002680400000000, -0.0002097600000000,  0.0002177000000000 ]  - [   0.0002798900000000,  0.0000808400000000, -0.0000077200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0204993600000000 ]  - [  -0.0000121400000000,  0.0000193000000000, -0.0000693600000000 ]  - [   0.0000121400000000, -0.0000193000000000, -0.0000693600000000 ]  - [   0.0000192400000000,  0.0000123900000000, -0.0000693600000000 ]  - [   0.0000870500000000,  0.0000879200000000, -0.0001417400000000 ]  - [   0.0000878400000000, -0.0000869700000000, -0.0001416600000000 ]  - [  -0.0000192400000000, -0.0000123900000000, -0.0000693600000000 ]  - [  -0.0000878400000000,  0.0000869700000000, -0.0001416600000000 ]  - [  -0.0000870500000000, -0.0000879200000000, -0.0001417400000000 ]  - [  -0.0005935800000000, -0.0005832700000000,  0.0005656400000000 ]  - [  -0.0000274800000000, -0.0000213900000000,  0.0000299600000000 ]  - [   0.0001058000000000, -0.0000041300000000,  0.0000231400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000296300000000 ]  - [   0.0000044400000000,  0.0000226600000000, -0.0000043100000000 ]  - [  -0.0000044400000000, -0.0000226600000000, -0.0000043100000000 ]  - [   0.0005935800000000,  0.0005832700000000,  0.0005656400000000 ]  - [  -0.0001058000000000,  0.0000041300000000,  0.0000231400000000 ]  - [   0.0000274800000000,  0.0000213900000000,  0.0000299600000000 ]  - [  -0.0001284100000000,  0.0001025100000000,  0.0002214100000000 ]  - [  -0.0001022300000000, -0.0001280100000000,  0.0002211200000000 ]  - [   0.0000234300000000, -0.0000081300000000,  0.0000281700000000 ]  - [  -0.0000080700000000, -0.0000234100000000,  0.0000281500000000 ]  - [   0.0000080700000000,  0.0000234100000000,  0.0000281500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000124500000000 ]  - [   0.0001022300000000,  0.0001280100000000,  0.0002211200000000 ]  - [   0.0001284100000000, -0.0001025100000000,  0.0002214100000000 ]  - [  -0.0000234300000000,  0.0000081300000000,  0.0000281700000000 ]  - [  -0.0005835000000000,  0.0005935200000000,  0.0005660600000000 ]  - [   0.0005835000000000, -0.0005935200000000,  0.0005660600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000296900000000 ]  - [  -0.0000213900000000,  0.0000275100000000,  0.0000298300000000 ]  - [   0.0000039600000000,  0.0001057800000000,  0.0000232700000000 ]  - [   0.0000227400000000, -0.0000044100000000, -0.0000043600000000 ]  - [  -0.0000039600000000, -0.0001057800000000,  0.0000232700000000 ]  - [   0.0000213900000000, -0.0000275100000000,  0.0000298300000000 ]  - [  -0.0000227400000000,  0.0000044100000000, -0.0000043600000000 ]  - [   0.0070237100000000,  0.0061666100000000,  0.0037484000000000 ]  - [  -0.0000244500000000, -0.0000391000000000, -0.0000424700000000 ]  - [   0.0001483300000000, -0.0001007100000000, -0.0001445900000000 ]  - [   0.0000094100000000, -0.0000838000000000, -0.0000672000000000 ]  - [  -0.0000345300000000, -0.0001079500000000, -0.0000763300000000 ]  - [   0.0000134100000000, -0.0000731800000000, -0.0000368200000000 ]  - [  -0.0001970200000000,  0.0001833500000000, -0.0000275800000000 ]  - [  -0.0000150400000000, -0.0000446800000000, -0.0000288100000000 ]  - [   0.0001986100000000,  0.0000334900000000, -0.0000041300000000 ]  - [  -0.0000435300000000,  0.0001584200000000, -0.0000013900000000 ]  - [  -0.0000716900000000,  0.0000224700000000,  0.0001070500000000 ]  - [  -0.0001779800000000,  0.0002072200000000,  0.0001399200000000 ]  - [  -0.0001058400000000, -0.0000154400000000,  0.0001013400000000 ]  - [  -0.0000370000000000, -0.0000255400000000,  0.0000675100000000 ]  - [  -0.0001005100000000, -0.0000062900000000,  0.0001151600000000 ]  - [  -0.0061227200000000,  0.0068432600000000,  0.0038241300000000 ]  - [  -0.0000612100000000,  0.0000183500000000,  0.0000766900000000 ]  - [  -0.0003298800000000, -0.0001886000000000,  0.0001155800000000 ]  - [   0.0001970200000000, -0.0001833500000000, -0.0000275800000000 ]  - [  -0.0001986100000000, -0.0000334900000000, -0.0000041300000000 ]  - [   0.0000150400000000,  0.0000446800000000, -0.0000288100000000 ]  - [  -0.0000094100000000,  0.0000838000000000, -0.0000672000000000 ]  - [  -0.0000134100000000,  0.0000731800000000, -0.0000368200000000 ]  - [   0.0000345300000000,  0.0001079500000000, -0.0000763300000000 ]  - [  -0.0070237100000000, -0.0061666100000000,  0.0037484000000000 ]  - [  -0.0001483300000000,  0.0001007100000000, -0.0001445900000000 ]  - [   0.0000244500000000,  0.0000391000000000, -0.0000424700000000 ]  - [   0.0061227200000000, -0.0068432600000000,  0.0038241300000000 ]  - [   0.0003298800000000,  0.0001886000000000,  0.0001155800000000 ]  - [   0.0000612100000000, -0.0000183500000000,  0.0000766900000000 ]  - [   0.0001058400000000,  0.0000154400000000,  0.0001013400000000 ]  - [   0.0001005100000000,  0.0000062900000000,  0.0001151600000000 ]  - [   0.0000370000000000,  0.0000255400000000,  0.0000675100000000 ]  - [   0.0000435300000000, -0.0001584200000000, -0.0000013900000000 ]  - [   0.0001779800000000, -0.0002072200000000,  0.0001399200000000 ]  - [   0.0000716900000000, -0.0000224700000000,  0.0001070500000000 ]  - 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