# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eec1ec01-bd97-47d0-b8a7-7ef592735a05/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 Zn2Hg2OF6 / Fd-3m (227) / materials id 17972](https://mdr.nims.go.jp/datasets/876a7bfe-ee9e-47d8-9db5-977ab5a815cb)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.220158775000000,     5.220158775000000 ] # a  - [     5.220158775000000,     0.000000000000000,     5.220158775000000 ] # b  - [     5.220158775000000,     5.220158775000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: F  # 3    coordinates: [  0.798545400000000,  0.201454600000000,  0.201454600000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.048545400000000,  0.451454600000000,  0.451454600000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.798545400000000,  0.798545400000000,  0.201454600000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.798545400000000,  0.201454600000000,  0.798545400000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.201454600000000,  0.798545400000000,  0.201454600000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.201454600000000,  0.201454600000000,  0.798545400000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.201454600000000,  0.798545400000000,  0.798545400000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.048545400000000,  0.451454600000000,  0.048545400000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.451454600000000,  0.048545400000000,  0.451454600000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.451454600000000,  0.048545400000000,  0.048545400000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.048545400000000,  0.048545400000000,  0.451454600000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.451454600000000,  0.451454600000000,  0.048545400000000 ]    mass: 18.998403  - symbol: Zn # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000  - symbol: Zn # 16    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000  - symbol: Zn # 17    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 65.380000  - symbol: Zn # 18    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000  - symbol: Hg # 19    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 200.590000  - symbol: Hg # 20    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 200.590000  - symbol: Hg # 21    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 200.590000  - symbol: Hg # 22    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 200.590000  reciprocal_lattice: # without 2pi  - [    -0.095782527227824,     0.095782527227824,     0.095782527227824 ] # a*  - [     0.095782527227824,    -0.095782527227824,     0.095782527227824 ] # b*  - [     0.095782527227824,     0.095782527227824,    -0.095782527227824 ] # c*unit_cell:  lattice:  - [    10.440317550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.440317550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.440317550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.201454600000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.451454600000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.798545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.798545400000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.701454600000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.201454600000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.798545400000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.548545400000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.750000000000000,  0.451454600000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.048545400000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.048545400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.451454600000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.201454600000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.451454600000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.298545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.298545400000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.201454600000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.701454600000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 27    coordinates: [  0.798545400000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 28    coordinates: [  0.750000000000000,  0.048545400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 29    coordinates: [  0.750000000000000,  0.951454600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.048545400000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.750000000000000,  0.250000000000000,  0.548545400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.951454600000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.701454600000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.951454600000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.298545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.798545400000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.701454600000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.701454600000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 39    coordinates: [  0.298545400000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 40    coordinates: [  0.250000000000000,  0.548545400000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 41    coordinates: [  0.250000000000000,  0.451454600000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 42    coordinates: [  0.548545400000000,  0.750000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.548545400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.951454600000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 45    coordinates: [  0.701454600000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 46    coordinates: [  0.951454600000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.798545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 48    coordinates: [  0.000000000000000,  0.298545400000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.201454600000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.201454600000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 51    coordinates: [  0.298545400000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 52    coordinates: [  0.250000000000000,  0.048545400000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 53    coordinates: [  0.250000000000000,  0.951454600000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 54    coordinates: [  0.548545400000000,  0.250000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.048545400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.451454600000000 ]    mass: 18.998403    reduced_to: 20  - symbol: Zn # 57    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 58    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 59    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 60    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 60  - symbol: Zn # 61    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 62    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 64    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 60  - symbol: Zn # 65    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 66    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 67    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 68    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 60  - symbol: Zn # 69    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 57  - symbol: Zn # 70    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 58  - symbol: Zn # 71    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 59  - symbol: Zn # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 60  - symbol: Hg # 73    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 74    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 75    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 200.590000    reduced_to: 76  - symbol: Hg # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 78    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 79    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 80    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 200.590000    reduced_to: 76  - symbol: Hg # 81    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 82    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 83    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 84    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 200.590000    reduced_to: 76  - symbol: Hg # 85    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 200.590000    reduced_to: 73  - symbol: Hg # 86    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 200.590000    reduced_to: 74  - symbol: Hg # 87    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 200.590000    reduced_to: 75  - symbol: Hg # 88    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 200.590000    reduced_to: 76supercell:  lattice:  - [    10.440317550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.440317550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.440317550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.201454600000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.451454600000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.798545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.798545400000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.500000000000000,  0.701454600000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.201454600000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.798545400000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.750000000000000,  0.548545400000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.750000000000000,  0.451454600000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.048545400000000,  0.750000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.750000000000000,  0.750000000000000,  0.048545400000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.451454600000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.201454600000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.451454600000000,  0.250000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.298545400000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.298545400000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 12  - 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