# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1469db55-afd9-460e-b35b-ec53d7b73984/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 GeI2 / P-3m1 (164) / materials id 27922](https://mdr.nims.go.jp/datasets/711be9c7-8c00-43fe-9c7c-3f3094e97734)

## 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:  - [     4.188486550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.094243280000000,     3.627335760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.807537860000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Ge # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.333210650000000 ]    mass: 72.640000  - symbol: Ge # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666789350000000 ]    mass: 72.640000  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750249690000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.083449880000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.916550120000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.583326330000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.416673670000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.238749722140089,     0.137842216512581,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.275684432366967,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.048059506450419 ] # c*unit_cell:  lattice:  - [     4.188486550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.094243280000000,     3.627335760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.807537860000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 2  - symbol: Ge # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750249690000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.083449880000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.916550120000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.583326330000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 9supercell:  lattice:  - [    16.753946200000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -8.376973120000001,    14.509343039999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.807537860000000 ] # c  points:  - symbol: Ge # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 2    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 7    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 10    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 13    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 14    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 15    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 1  - symbol: Ge # 17    coordinates: [  0.083333332500000,  0.166666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.333333332500000,  0.166666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 19    coordinates: [  0.583333332500000,  0.166666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 20    coordinates: [  0.833333332500000,  0.166666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 21    coordinates: [  0.083333332500000,  0.416666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 22    coordinates: [  0.333333332500000,  0.416666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 23    coordinates: [  0.583333332500000,  0.416666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 24    coordinates: [  0.833333332500000,  0.416666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 25    coordinates: [  0.083333332500000,  0.666666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 26    coordinates: [  0.333333332500000,  0.666666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 27    coordinates: [  0.583333332500000,  0.666666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 28    coordinates: [  0.833333332500000,  0.666666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 29    coordinates: [  0.083333332500000,  0.916666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 30    coordinates: [  0.333333332500000,  0.916666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 31    coordinates: [  0.583333332500000,  0.916666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 32    coordinates: [  0.833333332500000,  0.916666667500000,  0.333210650000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 33    coordinates: [  0.166666667500000,  0.083333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.416666667500000,  0.083333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.666666667500000,  0.083333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 36    coordinates: [  0.916666667500000,  0.083333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 37    coordinates: [  0.166666667500000,  0.333333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 38    coordinates: [  0.416666667500000,  0.333333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 39    coordinates: [  0.666666667500000,  0.333333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 40    coordinates: [  0.916666667500000,  0.333333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 41    coordinates: [  0.166666667500000,  0.583333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 42    coordinates: [  0.416666667500000,  0.583333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 43    coordinates: [  0.666666667500000,  0.583333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 44    coordinates: [  0.916666667500000,  0.583333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 45    coordinates: [  0.166666667500000,  0.833333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 46    coordinates: [  0.416666667500000,  0.833333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 47    coordinates: [  0.666666667500000,  0.833333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 48    coordinates: [  0.916666667500000,  0.833333332500000,  0.666789350000000 ]    mass: 72.640000    reduced_to: 33  - symbol: I  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.250000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 51    coordinates: [  0.500000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 52    coordinates: [  0.750000000000000,  0.000000000000000,  0.249750310000000 ]    mass: 126.904470    reduced_to: 49  - 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symbol: I  # 125    coordinates: [  0.083333332500000,  0.916666667500000,  0.583326330000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 126    coordinates: [  0.333333332500000,  0.916666667500000,  0.583326330000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 127    coordinates: [  0.583333332500000,  0.916666667500000,  0.583326330000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 128    coordinates: [  0.833333332500000,  0.916666667500000,  0.583326330000000 ]    mass: 126.904470    reduced_to: 113  - symbol: I  # 129    coordinates: [  0.166666667500000,  0.083333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 130    coordinates: [  0.416666667500000,  0.083333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 131    coordinates: [  0.666666667500000,  0.083333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 132    coordinates: [  0.916666667500000,  0.083333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 133    coordinates: [  0.166666667500000,  0.333333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 134    coordinates: [  0.416666667500000,  0.333333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 135    coordinates: [  0.666666667500000,  0.333333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 136    coordinates: [  0.916666667500000,  0.333333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 137    coordinates: [  0.166666667500000,  0.583333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 138    coordinates: [  0.416666667500000,  0.583333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 139    coordinates: [  0.666666667500000,  0.583333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 140    coordinates: [  0.916666667500000,  0.583333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 141    coordinates: [  0.166666667500000,  0.833333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 142    coordinates: [  0.416666667500000,  0.833333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 143    coordinates: [  0.666666667500000,  0.833333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129  - symbol: I  # 144    coordinates: [  0.916666667500000,  0.833333332500000,  0.416673670000000 ]    mass: 126.904470    reduced_to: 129born_effective_charge:- # 1 (Ge)  - [  4.575451930000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.575451930000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.496134260000000 ]- # 2 (Ge)  - [  4.574995290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.574995290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.497084310000000 ]- # 3 (Ge)  - [  4.574995290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.574995290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.497084310000000 ]- # 4 (I)  - [ -2.287384140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287384140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748198110000000 ]- # 5 (I)  - [ -2.287384140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287384140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748198110000000 ]- # 6 (I)  - [ -2.287748240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287748240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748062370000000 ]- # 7 (I)  - [ -2.287748240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287748240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748062370000000 ]- # 8 (I)  - [ -2.287588870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287588870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748890960000000 ]- # 9 (I)  - [ -2.287588870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.287588870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.748890960000000 ]dielectric_constant:  - [  9.179560840000001, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  9.179560840000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.389615820000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0343100100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0088466800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0031925400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0087877900000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0001684000000000,  0.0000098200000000, -0.0000714200000000 ]  - [   0.0000120200000000, -0.0000112500000000, -0.0001211300000000 ]  - [  -0.0002627300000000, -0.0000007900000000, -0.0001157100000000 ]  - [   0.0000114300000000,  0.0000120400000000, -0.0001148400000000 ]  - [   0.0002316300000000, -0.0000005500000000, -0.0001182600000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0320581700000000 ]  - [  -0.0000052500000000,  0.0040667900000000, -0.0061269200000000 ]  - [   0.0000000000000000, -0.0000353700000000, -0.0002122000000000 ]  - [   0.0000052500000000,  0.0040667900000000, -0.0061269200000000 ]  - [  -0.0035193100000000, -0.0020379400000000, -0.0061269200000000 ]  - [   0.0035193100000000, -0.0020379400000000, -0.0061269200000000 ]  - [   0.0000047300000000,  0.0000027300000000,  0.0000122500000000 ]  - [  -0.0000047300000000,  0.0000027300000000,  0.0000122500000000 ]  - [   0.0000306300000000,  0.0000176900000000, -0.0002122000000000 ]  - [   0.0000000000000000, -0.0000042900000000,  0.0000119500000000 ]  - [  -0.0000306300000000,  0.0000176900000000, -0.0002122000000000 ]  - [   0.0000000000000000, -0.0000054600000000,  0.0000122500000000 ]  - [  -0.0035245700000000, -0.0020288400000000, -0.0061269200000000 ]  - [  -0.0000037100000000,  0.0000021400000000,  0.0000119500000000 ]  - [   0.0000037100000000,  0.0000021400000000,  0.0000119500000000 ]  - [   0.0035245700000000, -0.0020288400000000, -0.0061269200000000 ]  - [   0.0000000000000000,  0.0004044200000000,  0.0010282200000000 ]  - [   0.0002391300000000,  0.0001380600000000,  0.0008571200000000 ]  - [   0.0000000000000000,  0.0000151500000000,  0.0006147100000000 ]  - [  -0.0002391300000000,  0.0001380600000000,  0.0008571200000000 ]  - [   0.0000013400000000,  0.0002681500000000,  0.0006658400000000 ]  - [  -0.0000013400000000,  0.0002681500000000,  0.0006658400000000 ]  - [   0.0000131200000000, -0.0000075800000000,  0.0006147100000000 ]  - 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