# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39141496-a165-4f5c-9d20-d3fe00c9d788/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 GeF4 / I-43m (217) / materials id 9816](https://mdr.nims.go.jp/datasets/90fdf174-89d1-454a-bdb3-e37849ca4628)

## 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-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.739527600000000,     2.739527600000000,     2.739527600000000 ] # a  - [     2.739527600000000,    -2.739527600000000,     2.739527600000000 ] # b  - [     2.739527600000000,     2.739527600000000,    -2.739527600000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.000000000000000,  0.641088500000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.358911500000000,  0.358911500000000,  0.358911500000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.641088500000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.641088500000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: Ge # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.182513218702378,     0.182513218702378 ] # a*  - [     0.182513218702378,     0.000000000000000,     0.182513218702378 ] # b*  - [     0.182513218702378,     0.182513218702378,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.479055200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.479055200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.479055200000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.320544250000000,  0.679455750000000,  0.320544250000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.179455750000000,  0.179455750000000,  0.179455750000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.320544250000000,  0.320544250000000,  0.679455750000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.179455750000000,  0.820544250000000,  0.820544250000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.820544250000000,  0.179455750000000,  0.820544250000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.679455750000000,  0.679455750000000,  0.679455750000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 7    coordinates: [  0.820544250000000,  0.820544250000000,  0.179455750000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 8    coordinates: [  0.679455750000000,  0.320544250000000,  0.320544250000000 ]    mass: 18.998403    reduced_to: 4  - symbol: Ge # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 9  - symbol: Ge # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 9supercell:  lattice:  - [    10.958110400000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.958110400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.958110400000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.160272125000000,  0.339727875000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.660272125000000,  0.339727875000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.160272125000000,  0.839727875000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.660272125000000,  0.839727875000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.160272125000000,  0.339727875000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.660272125000000,  0.339727875000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.160272125000000,  0.839727875000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.660272125000000,  0.839727875000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.089727875000000,  0.089727875000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.589727875000000,  0.089727875000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.089727875000000,  0.589727875000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.589727875000000,  0.589727875000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.089727875000000,  0.089727875000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.589727875000000,  0.089727875000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.089727875000000,  0.589727875000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.589727875000000,  0.589727875000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.160272125000000,  0.160272125000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.660272125000000,  0.160272125000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.160272125000000,  0.660272125000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.660272125000000,  0.660272125000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.160272125000000,  0.160272125000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.660272125000000,  0.160272125000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.160272125000000,  0.660272125000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.660272125000000,  0.660272125000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.089727875000000,  0.410272125000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.589727875000000,  0.410272125000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.089727875000000,  0.910272125000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.589727875000000,  0.910272125000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.089727875000000,  0.410272125000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.589727875000000,  0.410272125000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.089727875000000,  0.910272125000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.589727875000000,  0.910272125000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.410272125000000,  0.089727875000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 34    coordinates: [  0.910272125000000,  0.089727875000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 35    coordinates: [  0.410272125000000,  0.589727875000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 36    coordinates: [  0.910272125000000,  0.589727875000000,  0.410272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 37    coordinates: [  0.410272125000000,  0.089727875000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 38    coordinates: [  0.910272125000000,  0.089727875000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 39    coordinates: [  0.410272125000000,  0.589727875000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 40    coordinates: [  0.910272125000000,  0.589727875000000,  0.910272125000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 41    coordinates: [  0.339727875000000,  0.339727875000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 42    coordinates: [  0.839727875000000,  0.339727875000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 43    coordinates: [  0.339727875000000,  0.839727875000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 44    coordinates: [  0.839727875000000,  0.839727875000000,  0.339727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 45    coordinates: [  0.339727875000000,  0.339727875000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 46    coordinates: [  0.839727875000000,  0.339727875000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 47    coordinates: [  0.339727875000000,  0.839727875000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 48    coordinates: [  0.839727875000000,  0.839727875000000,  0.839727875000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 49    coordinates: [  0.410272125000000,  0.410272125000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 50    coordinates: [  0.910272125000000,  0.410272125000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 51    coordinates: [  0.410272125000000,  0.910272125000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 52    coordinates: [  0.910272125000000,  0.910272125000000,  0.089727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 53    coordinates: [  0.410272125000000,  0.410272125000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 54    coordinates: [  0.910272125000000,  0.410272125000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 55    coordinates: [  0.410272125000000,  0.910272125000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 56    coordinates: [  0.910272125000000,  0.910272125000000,  0.589727875000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 57    coordinates: [  0.339727875000000,  0.160272125000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 58    coordinates: [  0.839727875000000,  0.160272125000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 59    coordinates: [  0.339727875000000,  0.660272125000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 60    coordinates: [  0.839727875000000,  0.660272125000000,  0.160272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 61    coordinates: [  0.339727875000000,  0.160272125000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 62    coordinates: [  0.839727875000000,  0.160272125000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 63    coordinates: [  0.339727875000000,  0.660272125000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 64    coordinates: [  0.839727875000000,  0.660272125000000,  0.660272125000000 ]    mass: 18.998403    reduced_to: 25  - symbol: Ge # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 65born_effective_charge:- # 1 (F)  - [ -0.751995650000000,  0.196957390000000, -0.196957390000000 ]  - [  0.196957390000000, -0.751995650000000,  0.196957390000000 ]  - [ -0.196957390000000,  0.196957390000000, -0.751995650000000 ]- # 2 (F)  - [ -0.751995650000000, -0.196957390000000, -0.196957390000000 ]  - [ -0.196957390000000, -0.751995650000000, -0.196957390000000 ]  - [ -0.196957390000000, -0.196957390000000, -0.751995650000000 ]- # 3 (F)  - [ -0.751995650000000, -0.196957390000000,  0.196957390000000 ]  - [ -0.196957390000000, -0.751995650000000,  0.196957390000000 ]  - [  0.196957390000000,  0.196957390000000, -0.751995650000000 ]- # 4 (F)  - [ -0.751995650000000,  0.196957390000000,  0.196957390000000 ]  - [  0.196957390000000, -0.751995650000000, -0.196957390000000 ]  - [  0.196957390000000, -0.196957390000000, -0.751995650000000 ]- # 5 (Ge)  - [  3.007982600000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.007982600000001, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.007982600000001 ]dielectric_constant:  - [  1.878203020000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.878203020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.878203020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1113068900000000,  0.0930871200000000, -0.0930871200000000 ]  - [   0.0016245800000000, -0.0008929100000000,  0.0008929100000000 ]  - [   0.0004199200000000, -0.0008874900000000,  0.0006346900000000 ]  - [   0.0010968100000000, -0.0009363900000000,  0.0008461200000000 ]  - [   0.0004199200000000, -0.0006346900000000,  0.0008874900000000 ]  - [   0.0010968100000000, -0.0008461200000000,  0.0009363900000000 ]  - [   0.0006382500000000, -0.0008423100000000,  0.0008423100000000 ]  - [   0.0009638700000000, -0.0008659400000000,  0.0008659400000000 ]  - [  -0.0006510300000000,  0.0007870100000000, -0.0001281700000000 ]  - [  -0.0002494500000000, -0.0009908600000000, -0.0010289600000000 ]  - [  -0.0006554900000000, -0.0026515100000000, -0.0001337400000000 ]  - [  -0.0002509000000000, -0.0003313200000000, -0.0007605600000000 ]  - [  -0.0009388500000000, -0.0008093000000000, -0.0007621600000000 ]  - [  -0.0005159000000000, -0.0007868200000000, -0.0005665300000000 ]  - [  -0.0009398700000000, -0.0010704400000000, -0.0010310900000000 ]  - [  -0.0005144700000000, -0.0005511800000000, -0.0005646700000000 ]  - [  -0.0036331000000000,  0.0013430200000000, -0.0013430200000000 ]  - [   0.0015099800000000,  0.0010362900000000, -0.0010362900000000 ]  - [   0.0003374900000000,  0.0005080300000000, -0.0007830700000000 ]  - [   0.0010895900000000,  0.0008391300000000, -0.0009110900000000 ]  - [   0.0003374900000000,  0.0007830700000000, -0.0005080300000000 ]  - [   0.0010895900000000,  0.0009110900000000, -0.0008391300000000 ]  - [   0.0004211800000000,  0.0005287000000000, -0.0005287000000000 ]  - [   0.0009997900000000,  0.0007903600000000, -0.0007903600000000 ]  - [  -0.0006510300000000,  0.0001281700000000, -0.0007870100000000 ]  - [  -0.0002494500000000,  0.0010289600000000,  0.0009908600000000 ]  - [  -0.0009388500000000,  0.0007621600000000,  0.0008093000000000 ]  - [  -0.0005159000000000,  0.0005665300000000,  0.0007868200000000 ]  - [  -0.0006554900000000,  0.0001337400000000,  0.0026515100000000 ]  - [  -0.0002509000000000,  0.0007605600000000,  0.0003313200000000 ]  - [  -0.0009398700000000,  0.0010310900000000,  0.0010704400000000 ]  - [  -0.0005144700000000,  0.0005646700000000,  0.0005511800000000 ]  - 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