# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2df9d6fb-97ba-4379-b423-1626d5913d92/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 K2HfF6 / P4/mnc (128) / materials id 8590](https://mdr.nims.go.jp/datasets/fedea852-37bd-4420-b77b-f0414e612bdf)

## 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: "P4/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.342209500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.342209500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.861287790000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.381458310000000,  0.209420840000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.618541690000000,  0.790579160000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.709420840000000,  0.881458310000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.209420840000000,  0.618541690000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.790579160000000,  0.381458310000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.118541690000000,  0.709420840000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.224499740000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.275500260000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.775500260000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.724499740000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.290579160000000,  0.118541690000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.881458310000000,  0.290579160000000,  0.000000000000000 ]    mass: 18.998403  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Hf # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000  - symbol: Hf # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000  reciprocal_lattice: # without 2pi  - [     0.157673757071569,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.157673757071569,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.112850414488118 ] # c*unit_cell:  lattice:  - [     6.342209500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.342209500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.861287790000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.381458310000000,  0.209420840000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.618541690000000,  0.790579160000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.709420840000000,  0.881458310000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.209420840000000,  0.618541690000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.790579160000000,  0.381458310000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.118541690000000,  0.709420840000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.224499740000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.275500260000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.775500260000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.724499740000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.290579160000000,  0.118541690000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.881458310000000,  0.290579160000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: Hf # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 17  - symbol: Hf # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 18supercell:  lattice:  - [    12.684419000000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.684419000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.722575580000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.190729155000000,  0.104710420000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.690729155000000,  0.104710420000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.190729155000000,  0.604710420000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.690729155000000,  0.604710420000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.190729155000000,  0.104710420000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.690729155000000,  0.104710420000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.190729155000000,  0.604710420000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.690729155000000,  0.604710420000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.309270845000000,  0.395289580000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.809270845000000,  0.395289580000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.309270845000000,  0.895289580000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.809270845000000,  0.895289580000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.309270845000000,  0.395289580000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.809270845000000,  0.395289580000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.309270845000000,  0.895289580000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.809270845000000,  0.895289580000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.354710420000000,  0.440729155000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.854710420000000,  0.440729155000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.354710420000000,  0.940729155000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.854710420000000,  0.940729155000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.354710420000000,  0.440729155000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.854710420000000,  0.440729155000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.354710420000000,  0.940729155000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.854710420000000,  0.940729155000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.104710420000000,  0.309270845000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.604710420000000,  0.309270845000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.104710420000000,  0.809270845000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.604710420000000,  0.809270845000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.104710420000000,  0.309270845000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.604710420000000,  0.309270845000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.104710420000000,  0.809270845000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.604710420000000,  0.809270845000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.395289580000000,  0.190729155000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.895289580000000,  0.190729155000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.395289580000000,  0.690729155000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.895289580000000,  0.690729155000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.395289580000000,  0.190729155000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.895289580000000,  0.190729155000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.395289580000000,  0.690729155000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.895289580000000,  0.690729155000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.059270845000000,  0.354710420000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.559270845000000,  0.354710420000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.059270845000000,  0.854710420000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.559270845000000,  0.854710420000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.059270845000000,  0.354710420000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.559270845000000,  0.354710420000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.059270845000000,  0.854710420000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.559270845000000,  0.854710420000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.112249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.112249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.112249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.112249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.612249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.612249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.612249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.612249870000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.137750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.137750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.137750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.137750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.637750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.637750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.637750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.637750130000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.387750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.387750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.387750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.387750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.887750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.887750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.887750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.887750130000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.362249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.362249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.362249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.362249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.862249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.862249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.862249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.862249870000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.145289580000000,  0.059270845000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.645289580000000,  0.059270845000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 83    coordinates: [  0.145289580000000,  0.559270845000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 84    coordinates: [  0.645289580000000,  0.559270845000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.145289580000000,  0.059270845000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 86    coordinates: [  0.645289580000000,  0.059270845000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 87    coordinates: [  0.145289580000000,  0.559270845000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 88    coordinates: [  0.645289580000000,  0.559270845000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 89    coordinates: [  0.440729155000000,  0.145289580000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 90    coordinates: [  0.940729155000000,  0.145289580000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 91    coordinates: [  0.440729155000000,  0.645289580000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 92    coordinates: [  0.940729155000000,  0.645289580000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 93    coordinates: [  0.440729155000000,  0.145289580000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 94    coordinates: [  0.940729155000000,  0.145289580000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 95    coordinates: [  0.440729155000000,  0.645289580000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 96    coordinates: [  0.940729155000000,  0.645289580000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 89  - symbol: K  # 97    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 98    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 99    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 100    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 101    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 102    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 103    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 104    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 105    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 106    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 107    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 109    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 110    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 113    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 114    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 115    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 116    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 117    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 118    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 119    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 120    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 121    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 122    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 123    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 124    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 125    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 126    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 127    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 128    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 121  - symbol: Hf # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 178.490000    reduced_to: 129  - symbol: Hf # 137    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 138    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 139    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 140    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 141    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 142    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 143    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 137  - symbol: Hf # 144    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 178.490000    reduced_to: 137born_effective_charge:- # 1 (F)  - [ -0.737372200000000, -0.269094180000000,  0.000000000000000 ]  - [ -0.277406790000000, -1.610103470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 2 (F)  - [ -0.737372200000000, -0.269094180000000,  0.000000000000000 ]  - [ -0.277406790000000, -1.610103470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 3 (F)  - [ -1.610103470000000, -0.277406790000000,  0.000000000000000 ]  - [ -0.269094180000000, -0.737372200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 4 (F)  - [ -1.610103470000000,  0.277406790000000,  0.000000000000000 ]  - [  0.269094180000000, -0.737372200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 5 (F)  - [ -1.610103470000000,  0.277406790000000,  0.000000000000000 ]  - [  0.269094180000000, -0.737372200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 6 (F)  - [ -0.737372200000000,  0.269094180000000,  0.000000000000000 ]  - [  0.277406790000000, -1.610103470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 7 (F)  - [ -0.759311170000000,  0.001133320000000,  0.000000000000000 ]  - [ -0.001133320000000, -0.759311170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560029850000000 ]- # 8 (F)  - [ -0.759311170000000, -0.001133320000000,  0.000000000000000 ]  - [  0.001133320000000, -0.759311170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560029850000000 ]- # 9 (F)  - [ -0.759311170000000,  0.001133320000000,  0.000000000000000 ]  - [ -0.001133320000000, -0.759311170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560029850000000 ]- # 10 (F)  - [ -0.759311170000000, -0.001133320000000,  0.000000000000000 ]  - [  0.001133320000000, -0.759311170000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.560029850000000 ]- # 11 (F)  - [ -1.610103470000000, -0.277406790000000,  0.000000000000000 ]  - [ -0.269094180000000, -0.737372200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 12 (F)  - [ -0.737372200000000,  0.269094180000000,  0.000000000000000 ]  - [  0.277406790000000, -1.610103470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.809560330000000 ]- # 13 (K)  - [  1.122131900000000,  0.063868120000000,  0.000000000000000 ]  - [  0.063868120000000,  1.122131900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.266720990000000 ]- # 14 (K)  - [  1.122131900000000, -0.063868120000000,  0.000000000000000 ]  - [ -0.063868120000000,  1.122131900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.266720990000000 ]- # 15 (K)  - [  1.122131900000000, -0.063868120000000,  0.000000000000000 ]  - [ -0.063868120000000,  1.122131900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.266720990000000 ]- # 16 (K)  - [  1.122131900000000,  0.063868120000000,  0.000000000000000 ]  - [  0.063868120000000,  1.122131900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.266720990000000 ]- # 17 (Hf)  - [  3.969309900000000,  0.090732240000000,  0.000000000000000 ]  - [ -0.090732240000000,  3.969309900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.824859040000000 ]- # 18 (Hf)  - [  3.969309900000000, -0.090732240000000,  0.000000000000000 ]  - [  0.090732240000000,  3.969309900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.824859040000000 ]dielectric_constant:  - [  1.874348110000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.874348110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.892031020000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0414454600000000, -0.0522983400000000,  0.0000000000000000 ]  - [   0.0001788300000000, -0.0000584200000000,  0.0000000000000000 ]  - [  -0.0007666000000000,  0.0002023800000000,  0.0000000000000000 ]  - [  -0.0002644100000000,  0.0000457500000000,  0.0000000000000000 ]  - [  -0.0005348000000000, -0.0002189200000000,  0.0000000000000000 ]  - [  -0.0004158100000000, -0.0001630300000000,  0.0000000000000000 ]  - 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[  -0.0001131400000000, -0.0005226100000000, -0.0000430400000000 ]  - [  -0.0002549900000000, -0.0005227500000000,  0.0001050800000000 ]  - [   0.0001587900000000, -0.0003539500000000, -0.0002086200000000 ]  - [  -0.0052177300000000, -0.0058372400000000,  0.0000000000000000 ]  - [   0.0014823000000000,  0.0002724100000000,  0.0000000000000000 ]  - [  -0.0010723400000000,  0.0014154200000000,  0.0000000000000000 ]  - [   0.0002138000000000,  0.0003940400000000,  0.0000000000000000 ]  - [  -0.0002470900000000,  0.0004636000000000,  0.0000000000000000 ]  - [  -0.0000420200000000,  0.0004345100000000,  0.0000000000000000 ]  - [  -0.0002476600000000,  0.0005107500000000,  0.0000000000000000 ]  - [  -0.0000715600000000,  0.0004576200000000,  0.0000000000000000 ]  - [   0.0086162500000000,  0.0059231500000000,  0.0000000000000000 ]  - [   0.0024414600000000, -0.0014123400000000,  0.0000000000000000 ]  - [  -0.0000990300000000, -0.0002712900000000,  0.0000000000000000 ]  - [   0.0003382400000000, -0.0003955800000000,  0.0000000000000000 ]  - 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[  -0.0000971200000000, -0.0001041900000000, -0.0004104300000000 ]  - [   0.0001852400000000,  0.0001803200000000,  0.0000323700000000 ]  - [  -0.0000101900000000,  0.0000243200000000,  0.0001933300000000 ]  - [   0.0000319900000000, -0.0000342000000000, -0.0005070300000000 ]  - [  -0.0000237600000000, -0.0000129000000000, -0.0002622600000000 ]  - [   0.0000311000000000,  0.0000315300000000, -0.0004905700000000 ]  - [  -0.0025133600000000,  0.0014070900000000,  0.0039825800000000 ]  - [   0.0005094000000000, -0.0001132600000000,  0.0002039600000000 ]  - [  -0.0002399200000000,  0.0000953000000000,  0.0003583400000000 ]  - [   0.0001467400000000,  0.0000791700000000,  0.0002782300000000 ]  - [  -0.0000717200000000, -0.0000277600000000,  0.0002745100000000 ]  - [   0.0000711700000000, -0.0000241000000000,  0.0003202800000000 ]  - [  -0.0000538600000000,  0.0000251000000000,  0.0003043900000000 ]  - [   0.0000533800000000,  0.0000253400000000,  0.0003188100000000 ]  - [  -0.0003198400000000,  0.0004274400000000,  0.0002258800000000 ]  - [   0.0004432400000000,  0.0004610800000000, -0.0000428900000000 ]  - [  -0.0000990000000000,  0.0004607000000000, -0.0000785700000000 ]  - [   0.0003669800000000,  0.0005422700000000, -0.0000392800000000 ]  - [  -0.0003198400000000,  0.0004274400000000, -0.0002258800000000 ]  - [   0.0004432400000000,  0.0004610800000000,  0.0000428900000000 ]  - [  -0.0000990000000000,  0.0004607000000000,  0.0000785700000000 ]  - [   0.0003669800000000,  0.0005422700000000,  0.0000392800000000 ]  - [  -0.0003766800000000, -0.0000764600000000, -0.0002814800000000 ]  - [  -0.0003775100000000,  0.0000783200000000,  0.0003547600000000 ]  - [  -0.0004695300000000,  0.0002611800000000, -0.0000752600000000 ]  - [  -0.0004703200000000,  0.0002216500000000,  0.0000479500000000 ]  - [  -0.0003766800000000, -0.0000764600000000,  0.0002814800000000 ]  - [  -0.0003775100000000,  0.0000783200000000, -0.0003547600000000 ]  - [  -0.0004695300000000,  0.0002611800000000,  0.0000752600000000 ]  - [  -0.0004703200000000,  0.0002216500000000, -0.0000479500000000 ]  - [  -0.0006316000000000,  0.0014154900000000, -0.0015687800000000 ]  - [  -0.0009190800000000, -0.0002242400000000,  0.0010294600000000 ]  - [   0.0000097000000000, -0.0003826200000000, -0.0001112400000000 ]  - [  -0.0001105400000000, -0.0000043500000000,  0.0000365500000000 ]  - [   0.0000388900000000,  0.0000909100000000,  0.0001190100000000 ]  - [  -0.0000358100000000,  0.0000128500000000, -0.0001315200000000 ]  - [   0.0000090800000000, -0.0000843700000000,  0.0000792100000000 ]  - [  -0.0000170700000000, -0.0000165500000000, -0.0000674000000000 ]  - [   0.0026027000000000, -0.0012365900000000, -0.0023998000000000 ]  - [  -0.0005673800000000, -0.0000132900000000, -0.0001058800000000 ]  - [   0.0004656400000000, -0.0005098000000000,  0.0005472500000000 ]  - [  -0.0002259500000000,  0.0000185800000000, -0.0000436700000000 ]  - [   0.0001624000000000,  0.0000029000000000,  0.0000146100000000 ]  - [  -0.0001547500000000,  0.0000137200000000,  0.0000489300000000 ]  - [   0.0000918600000000, -0.0000241600000000, -0.0000703500000000 ]  - [  -0.0000870300000000,  0.0000018000000000, -0.0000176800000000 ]  - [   0.0026027000000000, -0.0012365900000000,  0.0023998000000000 ]  - [  -0.0005673800000000, -0.0000132900000000,  0.0001058800000000 ]  - [   0.0004656400000000, -0.0005098000000000, -0.0005472500000000 ]  - [  -0.0002259500000000,  0.0000185800000000,  0.0000436700000000 ]  - [   0.0001624000000000,  0.0000029000000000, -0.0000146100000000 ]  - [  -0.0001547500000000,  0.0000137200000000, -0.0000489300000000 ]  - [   0.0000918600000000, -0.0000241600000000,  0.0000703500000000 ]  - [  -0.0000870300000000,  0.0000018000000000,  0.0000176800000000 ]  - [  -0.0006316000000000,  0.0014154900000000,  0.0015687800000000 ]  - [  -0.0009190800000000, -0.0002242400000000, -0.0010294600000000 ]  - [   0.0000097000000000, -0.0003826200000000,  0.0001112400000000 ]  - [  -0.0001105400000000, -0.0000043500000000, -0.0000365500000000 ]  - [   0.0000388900000000,  0.0000909100000000, -0.0001190100000000 ]  - [  -0.0000358100000000,  0.0000128500000000,  0.0001315200000000 ]  - 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