# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64b7cfa4-6ab0-474a-995a-e07e2199d5cc/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 AgI / P6_3mc (186) / materials id 580941](https://mdr.nims.go.jp/datasets/5c784506-fa03-4e63-b499-3c4d8d52f8dd)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.395150599999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.197575300000000,     3.806312080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.558791729999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.322690500000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.427453010000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.927453010000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.822690500000000 ]    mass: 107.868200  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.016893940000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.232962540000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.732962540000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.516893940000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.227523489183738,     0.131360747487631,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.262721494975262,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068687018713194 ] # c*unit_cell:  lattice:  - [     4.395150600000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.197575300000000,     3.806312080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.558791729999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.322690500000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.427453010000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.927453010000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.822690500000000 ]    mass: 107.868200    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.016893940000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.232962540000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.732962540000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.516893940000000 ]    mass: 126.904470    reduced_to: 8supercell:  lattice:  - [    13.185451799999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.592725900000000,    11.418936240000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    29.117583459999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.161345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.661345250000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.213726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.713726505000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.463726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.963726505000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.411345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.911345250000000 ]    mass: 107.868200    reduced_to: 55  - symbol: I  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.008446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.508446970000000 ]    mass: 126.904470    reduced_to: 73  - symbol: I  # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.116481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.616481270000000 ]    mass: 126.904470    reduced_to: 91  - symbol: I  # 109    coordinates: [  0.222222223333333,  0.111111110000000,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 110    coordinates: [  0.555555556666667,  0.111111110000000,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 111    coordinates: [  0.888888890000000,  0.111111110000000,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 112    coordinates: [  0.222222223333333,  0.444444443333333,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 113    coordinates: [  0.555555556666667,  0.444444443333333,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 114    coordinates: [  0.888888890000000,  0.444444443333333,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 115    coordinates: [  0.222222223333333,  0.777777776666667,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 116    coordinates: [  0.555555556666667,  0.777777776666667,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 117    coordinates: [  0.888888890000000,  0.777777776666667,  0.366481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 118    coordinates: [  0.222222223333333,  0.111111110000000,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 119    coordinates: [  0.555555556666667,  0.111111110000000,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 120    coordinates: [  0.888888890000000,  0.111111110000000,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 121    coordinates: [  0.222222223333333,  0.444444443333333,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 122    coordinates: [  0.555555556666667,  0.444444443333333,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 123    coordinates: [  0.888888890000000,  0.444444443333333,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 124    coordinates: [  0.222222223333333,  0.777777776666667,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 125    coordinates: [  0.555555556666667,  0.777777776666667,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 126    coordinates: [  0.888888890000000,  0.777777776666667,  0.866481270000000 ]    mass: 126.904470    reduced_to: 109  - symbol: I  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.258446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.758446970000000 ]    mass: 126.904470    reduced_to: 127born_effective_charge:- # 1 (Ag)  - [  1.271328210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.271328210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.079877050000000 ]- # 2 (Ag)  - [  1.282788250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.282788250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.090816900000000 ]- # 3 (Ag)  - [  1.282788250000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.282788250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.090816900000000 ]- # 4 (Ag)  - [  1.271328210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.271328210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.079877050000000 ]- # 5 (I)  - [ -1.281581180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.281581180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.111828730000000 ]- # 6 (I)  - [ -1.272535280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.272535280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.058865220000000 ]- # 7 (I)  - [ -1.272535280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.272535280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.058865220000000 ]- # 8 (I)  - [ -1.281581180000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.281581180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.111828730000000 ]dielectric_constant:  - [  6.473754610000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.473754600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.556153380000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0242553100000000,  0.0004251100000000, -0.0037858800000000 ]  - [   0.0013835200000000,  0.0005607200000000, -0.0037243900000000 ]  - [   0.0013787500000000, -0.0005516300000000, -0.0042595200000000 ]  - [  -0.0000448800000000, -0.0002664800000000, -0.0039185800000000 ]  - [  -0.0000466600000000,  0.0002629300000000, -0.0040611200000000 ]  - [   0.0002095000000000,  0.0000011600000000, -0.0039900600000000 ]  - [  -0.0000447300000000, -0.0013798400000000, -0.0036515100000000 ]  - [   0.0002095500000000,  0.0000013400000000, -0.0039901300000000 ]  - [  -0.0000463700000000,  0.0013746200000000, -0.0043291600000000 ]  - [  -0.0000032000000000,  0.0000008900000000, -0.0039900000000000 ]  - [  -0.0000005400000000,  0.0000007600000000, -0.0039909300000000 ]  - [  -0.0000005200000000,  0.0000011200000000, -0.0039889700000000 ]  - [  -0.0000022100000000, -0.0000001800000000, -0.0039913400000000 ]  - [  -0.0000021700000000,  0.0000020600000000, -0.0039885100000000 ]  - [  -0.0000003700000000,  0.0000009200000000, -0.0039899600000000 ]  - [  -0.0000021800000000,  0.0000001900000000, -0.0039924200000000 ]  - [  -0.0000004000000000,  0.0000009700000000, -0.0039899400000000 ]  - [  -0.0000021600000000,  0.0000017200000000, -0.0039874800000000 ]  - [   0.0000881700000000, -0.0000150000000000,  0.0031985400000000 ]  - [  -0.0000045700000000,  0.0002082300000000,  0.0032609500000000 ]  - [  -0.0000056000000000, -0.0002107600000000,  0.0031519800000000 ]  - [   0.0001989600000000, -0.0001099800000000,  0.0032730400000000 ]  - [   0.0001983000000000,  0.0001079600000000,  0.0031392000000000 ]  - [  -0.0003679800000000, -0.0000010600000000,  0.0032059400000000 ]  - [   0.0041837600000000, -0.0023771200000000,  0.0080725800000000 ]  - [   0.0003873900000000, -0.0000008700000000,  0.0032062700000000 ]  - [   0.0040023500000000,  0.0022480900000000, -0.0014806700000000 ]  - [   0.0000066700000000, -0.0000010100000000,  0.0032063600000000 ]  - [   0.0000000400000000,  0.0000004100000000,  0.0032072300000000 ]  - [   0.0000000700000000, -0.0000024300000000,  0.0032054700000000 ]  - [   0.0000045700000000, -0.0000004000000000,  0.0032059500000000 ]  - [   0.0000045600000000, -0.0000015800000000,  0.0032066800000000 ]  - [  -0.0000023700000000, -0.0000009500000000,  0.0032063100000000 ]  - [   0.0000016900000000,  0.0000019500000000,  0.0032061400000000 ]  - [   0.0000035200000000, -0.0000010000000000,  0.0032062800000000 ]  - [   0.0000017200000000, -0.0000038800000000,  0.0032065600000000 ]  - [   0.0000066500000000,  0.0000094000000000,  0.0031937900000000 ]  - [  -0.0000090400000000,  0.0000010700000000,  0.0032061300000000 ]  - [   0.0000066300000000, -0.0000074000000000,  0.0032187800000000 ]  - [   0.0000095100000000,  0.0000010600000000,  0.0032063100000000 ]  - [  -0.0000064200000000, -0.0000005300000000,  0.0031800300000000 ]  - [  -0.0000064300000000,  0.0000024800000000,  0.0032325200000000 ]  - [   0.0000019700000000,  0.0000054300000000,  0.0032291100000000 ]  - [   0.0000018600000000, -0.0000033500000000,  0.0031834700000000 ]  - [  -0.0000079100000000,  0.0000010600000000,  0.0032065500000000 ]  - [  -0.0000842400000000,  0.0000295500000000,  0.0031871000000000 ]  - [   0.0002183800000000,  0.0000007000000000,  0.0032063000000000 ]  - [  -0.0000838000000000, -0.0000281900000000,  0.0032256600000000 ]  - [   0.0000075200000000,  0.0000011200000000,  0.0032062200000000 ]  - [  -0.0000099700000000,  0.0001329100000000,  0.0032366900000000 ]  - [  -0.0000102000000000, -0.0001308800000000,  0.0031757400000000 ]  - [   0.0000734500000000, -0.0000369000000000,  0.0031413300000000 ]  - [   0.0000733300000000,  0.0000392100000000,  0.0032713100000000 ]  - [  -0.0001340100000000,  0.0000010900000000,  0.0032063700000000 ]  - [   0.0000204900000000, -0.0000009100000000, -0.0039898000000000 ]  - [  -0.0000035600000000,  0.0000320900000000, -0.0039771400000000 ]  - [  -0.0000036900000000, -0.0000341200000000, -0.0040026800000000 ]  - [   0.0000298900000000,  0.0000046200000000, -0.0039847700000000 ]  - [   0.0000298200000000, -0.0000067500000000, -0.0039950600000000 ]  - [  -0.0000475200000000, -0.0000011700000000, -0.0039899200000000 ]  - [  -0.0000104400000000,  0.0000084400000000, -0.0039719400000000 ]  - [   0.0000389000000000, -0.0000010800000000, -0.0039899100000000 ]  - [  -0.0000108900000000, -0.0000107400000000, -0.0040077900000000 ]  - [   0.0000205100000000, -0.0000009000000000, -0.0039897500000000 ]  - [  -0.0000035500000000,  0.0000126700000000, -0.0040911400000000 ]  - [  -0.0000036500000000, -0.0000146500000000, -0.0038883300000000 ]  - [   0.0000298900000000, -0.0000150100000000, -0.0040096000000000 ]  - [   0.0000298500000000,  0.0000125800000000, -0.0039705300000000 ]  - [  -0.0000475100000000, -0.0000012100000000, -0.0039900400000000 ]  - [  -0.0000106100000000,  0.0000280400000000, -0.0041109200000000 ]  - [   0.0000389100000000, -0.0000010400000000, -0.0039899700000000 ]  - [  -0.0000106600000000, -0.0000300300000000, -0.0038691200000000 ]  - [  -0.0000410900000000, -0.0000002000000000,  0.0031961100000000 ]  - [  -0.0000129400000000,  0.0000030700000000,  0.0032863600000000 ]  - [  -0.0000132600000000, -0.0000041100000000,  0.0031079400000000 ]  - [   0.0000100300000000,  0.0000100600000000,  0.0032447200000000 ]  - [   0.0000098900000000, -0.0000109800000000,  0.0031507700000000 ]  - [   0.0000263600000000, -0.0000004500000000,  0.0031975400000000 ]  - [   0.0000044700000000,  0.0000125000000000,  0.0033340100000000 ]  - [  -0.0000287600000000, -0.0000006000000000,  0.0031974300000000 ]  - [   0.0000044300000000, -0.0000132500000000,  0.0030618100000000 ]  - [   0.0000001000000000, -0.0000005800000000,  0.0031974500000000 ]  - [   0.0000023700000000, -0.0000139800000000,  0.0032063900000000 ]  - [   0.0000024300000000,  0.0000128300000000,  0.0031885400000000 ]  - [  -0.0000088900000000, -0.0000031400000000,  0.0031778300000000 ]  - [  -0.0000089400000000,  0.0000019400000000,  0.0032169600000000 ]  - [   0.0000212500000000, -0.0000005600000000,  0.0031974200000000 ]  - [   0.0000060700000000, -0.0000023200000000,  0.0031867100000000 ]  - [  -0.0000147700000000, -0.0000006100000000,  0.0031973900000000 ]  - [   0.0000062300000000,  0.0000012800000000,  0.0032079700000000 ]  - [  -0.0011016700000000, -0.0000268900000000, -0.0023881600000000 ]  - [  -0.0001223500000000, -0.0002540700000000, -0.0024625600000000 ]  - [  -0.0001227400000000,  0.0002541700000000, -0.0023676100000000 ]  - [  -0.0001703700000000,  0.0002410800000000, -0.0024958700000000 ]  - [  -0.0001704300000000, -0.0002426800000000, -0.0023330300000000 ]  - [   0.0003176100000000, -0.0000007000000000, -0.0024146300000000 ]  - [   0.0092030800000000, -0.0059781900000000, -0.0119598600000000 ]  - [  -0.0005893400000000, -0.0000004300000000, -0.0024144800000000 ]  - [   0.0088254200000000,  0.0057042000000000,  0.0068153700000000 ]  - [   0.0000000800000000, -0.0000003400000000, -0.0024147600000000 ]  - [   0.0000026200000000, -0.0000008300000000, -0.0024139800000000 ]  - [   0.0000026000000000,  0.0000001200000000, -0.0024155200000000 ]  - [   0.0000008700000000, -0.0000002500000000, -0.0024156600000000 ]  - [   0.0000008900000000, -0.0000003800000000, -0.0024138200000000 ]  - [   0.0000034800000000, -0.0000002800000000, -0.0024147800000000 ]  - [   0.0000008600000000, -0.0000008100000000, -0.0024141600000000 ]  - [   0.0000008500000000, -0.0000003400000000, -0.0024147000000000 ]  - [   0.0000008900000000,  0.0000001700000000, -0.0024154300000000 ]  - [   0.0000113200000000,  0.0000179900000000, -0.0023417000000000 ]  - [   0.0000069900000000,  0.0000006800000000, -0.0024145500000000 ]  - [   0.0000110400000000, -0.0000167800000000, -0.0024873100000000 ]  - [  -0.0000074000000000,  0.0000006000000000, -0.0024148000000000 ]  - [   0.0000059900000000,  0.0000012800000000, -0.0023777200000000 ]  - [   0.0000058800000000,  0.0000000900000000, -0.0024519300000000 ]  - [   0.0000029000000000, -0.0000053800000000, -0.0024288900000000 ]  - [   0.0000029700000000,  0.0000065500000000, -0.0024005900000000 ]  - [  -0.0000189500000000,  0.0000007100000000, -0.0024152300000000 ]  - [   0.0000309600000000, -0.0000074500000000, -0.0024211000000000 ]  - [  -0.0000873300000000,  0.0000007200000000, -0.0024150300000000 ]  - [   0.0000307000000000,  0.0000089400000000, -0.0024091300000000 ]  - [  -0.0000053200000000,  0.0000006200000000, -0.0024146900000000 ]  - [   0.0000076700000000, -0.0000542500000000, -0.0024985000000000 ]  - [   0.0000078000000000,  0.0000555300000000, -0.0023306600000000 ]  - [  -0.0000193200000000,  0.0000086700000000, -0.0023730600000000 ]  - [  -0.0000193700000000, -0.0000075200000000, -0.0024565100000000 ]  - [   0.0000450200000000,  0.0000006200000000, -0.0024147400000000 ]  - [  -0.0030848700000000,  0.0000182100000000,  0.0031417300000000 ]  - [  -0.0003367100000000, -0.0001922900000000,  0.0029788100000000 ]  - [  -0.0003434100000000,  0.0001928900000000,  0.0034216100000000 ]  - [   0.0000842600000000,  0.0000343800000000,  0.0031302000000000 ]  - [   0.0000864400000000, -0.0000314000000000,  0.0032670300000000 ]  - [  -0.0000499000000000,  0.0000004200000000,  0.0031975200000000 ]  - [   0.0000684700000000,  0.0004499300000000,  0.0029078500000000 ]  - [  -0.0001090200000000,  0.0000000500000000,  0.0031975400000000 ]  - [   0.0000673500000000, -0.0004468300000000,  0.0034875700000000 ]  - [   0.0000008000000000,  0.0000003200000000,  0.0031974700000000 ]  - [  -0.0000017800000000, -0.0000006400000000,  0.0031957700000000 ]  - [  -0.0000018200000000,  0.0000013100000000,  0.0031990800000000 ]  - [  -0.0000012400000000,  0.0000016800000000,  0.0032002300000000 ]  - [  -0.0000011800000000, -0.0000010500000000,  0.0031945500000000 ]  - [   0.0000009900000000,  0.0000002900000000,  0.0031974000000000 ]  - [   0.0000005200000000,  0.0000006200000000,  0.0031985900000000 ]  - [  -0.0000026000000000,  0.0000003500000000,  0.0031973600000000 ]  - [   0.0000005300000000,  0.0000000300000000,  0.0031962000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0367027400000000 ]  - [  -0.0002678100000000, -0.0002362300000000, -0.0045490200000000 ]  - [   0.0002678100000000, -0.0002362300000000, -0.0045490200000000 ]  - [   0.0003384900000000, -0.0001138100000000, -0.0045490200000000 ]  - [  -0.0003384900000000, -0.0001138100000000, -0.0045490200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0042104800000000 ]  - [   0.0000706800000000,  0.0003500400000000, -0.0045490200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0042104600000000 ]  - [  -0.0000706800000000,  0.0003500400000000, -0.0045490200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0039199100000000 ]  - [   0.0000009800000000,  0.0000022400000000, -0.0039304100000000 ]  - [  -0.0000009800000000,  0.0000022400000000, -0.0039304100000000 ]  - [  -0.0000024400000000, -0.0000002700000000, -0.0039304100000000 ]  - [   0.0000024400000000, -0.0000002700000000, -0.0039304100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0039332500000000 ]  - [  -0.0000014500000000, -0.0000019800000000, -0.0039304100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0039332300000000 ]  - [   0.0000014500000000, -0.0000019800000000, -0.0039304100000000 ]  - [   0.0000000000000000,  0.0055915400000000,  0.0034570400000000 ]  - [   0.0000522900000000,  0.0000301900000000,  0.0029600300000000 ]  - [  -0.0000522900000000,  0.0000301900000000,  0.0029600300000000 ]  - [   0.0000674400000000,  0.0000389400000000,  0.0029257500000000 ]  - [  -0.0000674400000000,  0.0000389400000000,  0.0029257500000000 ]  - [   0.0000000000000000, -0.0000603800000000,  0.0029600300000000 ]  - [   0.0048424200000000, -0.0027957700000000,  0.0034570400000000 ]  - [   0.0000000000000000, -0.0000778800000000,  0.0029257500000000 ]  - [  -0.0048424200000000, -0.0027957700000000,  0.0034570400000000 ]  - [   0.0000000000000000, -0.0000017600000000,  0.0032737500000000 ]  - [   0.0000000800000000,  0.0000000500000000,  0.0032701900000000 ]  - [  -0.0000000800000000,  0.0000000500000000,  0.0032701900000000 ]  - 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