# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8aced2b4-b6fc-493a-a10f-6a2e8f60b6d3/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 KNbF6 / P4_2/mcm (132) / materials id 7571](https://mdr.nims.go.jp/datasets/1d3bbd7f-6021-4de5-bf80-d1765c96a56c)

## 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_2/mcm"  number: 132  Hall_symbol: "-P 4c 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.325422230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.325422230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.800137910000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.181933310000000,  0.818066690000000,  0.362184080000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.818066690000000,  0.181933310000000,  0.362184080000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.818066690000000,  0.818066690000000,  0.137815920000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.181933310000000,  0.181933310000000,  0.137815920000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.256765980000000,  0.743234020000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.743234020000000,  0.743234020000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.256765980000000,  0.256765980000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.743234020000000,  0.256765980000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.181933310000000,  0.181933310000000,  0.862184080000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.181933310000000,  0.818066690000000,  0.637815920000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.818066690000000,  0.181933310000000,  0.637815920000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.818066690000000,  0.818066690000000,  0.862184080000000 ]    mass: 18.998403  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.187778537890694,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.187778537890694,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.102039380382556 ] # c*unit_cell:  lattice:  - [     5.325422230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.325422230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.800137910000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.181933310000000,  0.818066690000000,  0.362184080000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.818066690000000,  0.181933310000000,  0.362184080000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.818066690000000,  0.818066690000000,  0.137815920000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.181933310000000,  0.181933310000000,  0.137815920000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.256765980000000,  0.743234020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.743234020000000,  0.743234020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.256765980000000,  0.256765980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.743234020000000,  0.256765980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.181933310000000,  0.181933310000000,  0.862184080000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.181933310000000,  0.818066690000000,  0.637815920000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.818066690000000,  0.181933310000000,  0.637815920000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.818066690000000,  0.818066690000000,  0.862184080000000 ]    mass: 18.998403    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 16supercell:  lattice:  - [    10.650844460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.650844460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.600275820000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.090966655000000,  0.409033345000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.590966655000000,  0.409033345000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.090966655000000,  0.909033345000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.590966655000000,  0.909033345000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.090966655000000,  0.409033345000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.590966655000000,  0.409033345000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.090966655000000,  0.909033345000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.590966655000000,  0.909033345000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.409033345000000,  0.090966655000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.909033345000000,  0.090966655000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.409033345000000,  0.590966655000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.909033345000000,  0.590966655000000,  0.181092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.409033345000000,  0.090966655000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.909033345000000,  0.090966655000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.409033345000000,  0.590966655000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.909033345000000,  0.590966655000000,  0.681092040000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.409033345000000,  0.409033345000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.909033345000000,  0.409033345000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.409033345000000,  0.909033345000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.909033345000000,  0.909033345000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.409033345000000,  0.409033345000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.909033345000000,  0.409033345000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.409033345000000,  0.909033345000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.909033345000000,  0.909033345000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.090966655000000,  0.090966655000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.590966655000000,  0.090966655000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.090966655000000,  0.590966655000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.590966655000000,  0.590966655000000,  0.068907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.090966655000000,  0.090966655000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.590966655000000,  0.090966655000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.090966655000000,  0.590966655000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.590966655000000,  0.590966655000000,  0.568907960000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.128382990000000,  0.371617010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.628382990000000,  0.371617010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.128382990000000,  0.871617010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.628382990000000,  0.871617010000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.128382990000000,  0.371617010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.628382990000000,  0.371617010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.128382990000000,  0.871617010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.628382990000000,  0.871617010000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.371617010000000,  0.371617010000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.871617010000000,  0.371617010000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.371617010000000,  0.871617010000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.871617010000000,  0.871617010000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.371617010000000,  0.371617010000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.871617010000000,  0.371617010000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.371617010000000,  0.871617010000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.871617010000000,  0.871617010000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.128382990000000,  0.128382990000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.628382990000000,  0.128382990000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.128382990000000,  0.628382990000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.628382990000000,  0.628382990000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.128382990000000,  0.128382990000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.628382990000000,  0.128382990000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.128382990000000,  0.628382990000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.628382990000000,  0.628382990000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.371617010000000,  0.128382990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.871617010000000,  0.128382990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.371617010000000,  0.628382990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.871617010000000,  0.628382990000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.371617010000000,  0.128382990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.871617010000000,  0.128382990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 63    coordinates: [  0.371617010000000,  0.628382990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.871617010000000,  0.628382990000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 65    coordinates: [  0.090966655000000,  0.090966655000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.590966655000000,  0.090966655000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.090966655000000,  0.590966655000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.590966655000000,  0.590966655000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.090966655000000,  0.090966655000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 70    coordinates: [  0.590966655000000,  0.090966655000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 71    coordinates: [  0.090966655000000,  0.590966655000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 72    coordinates: [  0.590966655000000,  0.590966655000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 73    coordinates: [  0.090966655000000,  0.409033345000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.590966655000000,  0.409033345000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.090966655000000,  0.909033345000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.590966655000000,  0.909033345000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.090966655000000,  0.409033345000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.590966655000000,  0.409033345000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.090966655000000,  0.909033345000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.590966655000000,  0.909033345000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.409033345000000,  0.090966655000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.909033345000000,  0.090966655000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 83    coordinates: [  0.409033345000000,  0.590966655000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 84    coordinates: [  0.909033345000000,  0.590966655000000,  0.318907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.409033345000000,  0.090966655000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 86    coordinates: [  0.909033345000000,  0.090966655000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 87    coordinates: [  0.409033345000000,  0.590966655000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 88    coordinates: [  0.909033345000000,  0.590966655000000,  0.818907960000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 89    coordinates: [  0.409033345000000,  0.409033345000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 90    coordinates: [  0.909033345000000,  0.409033345000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 91    coordinates: [  0.409033345000000,  0.909033345000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 92    coordinates: [  0.909033345000000,  0.909033345000000,  0.431092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 93    coordinates: [  0.409033345000000,  0.409033345000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 94    coordinates: [  0.909033345000000,  0.409033345000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 95    coordinates: [  0.409033345000000,  0.909033345000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 96    coordinates: [  0.909033345000000,  0.909033345000000,  0.931092040000000 ]    mass: 18.998403    reduced_to: 89  - symbol: K  # 97    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 98    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 99    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 100    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 101    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 102    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 103    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 104    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 105    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 106    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 107    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 108    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 109    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 110    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 111    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 112    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 105  - symbol: Nb # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 113  - symbol: Nb # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 122    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 123    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 124    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 125    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 126    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 127    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 121  - symbol: Nb # 128    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 121born_effective_charge:- # 1 (F)  - [ -0.899560950000000,  0.400728310000000,  0.486275750000000 ]  - [  0.400728310000000, -0.899560950000000, -0.486275750000000 ]  - [  0.526542810000000, -0.526542810000000, -1.263350250000000 ]- # 2 (F)  - [ -0.899560950000000,  0.400728310000000, -0.486275750000000 ]  - [  0.400728310000000, -0.899560950000000,  0.486275750000000 ]  - [ -0.526542810000000,  0.526542810000000, -1.263350250000000 ]- # 3 (F)  - [ -0.899560950000000, -0.400728310000000,  0.486275750000000 ]  - [ -0.400728310000000, -0.899560950000000,  0.486275750000000 ]  - [  0.526542810000000,  0.526542810000000, -1.263350250000000 ]- # 4 (F)  - [ -0.899560950000000, -0.400728310000000, -0.486275750000000 ]  - [ -0.400728310000000, -0.899560950000000, -0.486275750000000 ]  - [ -0.526542810000000, -0.526542810000000, -1.263350250000000 ]- # 5 (F)  - [ -1.208117230000000,  0.662404840000000,  0.000000000000000 ]  - [  0.662404840000000, -1.208117230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.581118890000000 ]- # 6 (F)  - [ -1.208117230000000, -0.662404840000000,  0.000000000000000 ]  - [ -0.662404840000000, -1.208117230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.581118890000000 ]- # 7 (F)  - [ -1.208117230000000, -0.662404840000000,  0.000000000000000 ]  - [ -0.662404840000000, -1.208117230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.581118890000000 ]- # 8 (F)  - [ -1.208117230000000,  0.662404840000000,  0.000000000000000 ]  - [  0.662404840000000, -1.208117230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.581118890000000 ]- # 9 (F)  - [ -0.899560950000000, -0.400728310000000,  0.486275750000000 ]  - [ -0.400728310000000, -0.899560950000000,  0.486275750000000 ]  - [  0.526542810000000,  0.526542810000000, -1.263350250000000 ]- # 10 (F)  - [ -0.899560950000000,  0.400728310000000, -0.486275750000000 ]  - [  0.400728310000000, -0.899560950000000,  0.486275750000000 ]  - [ -0.526542810000000,  0.526542810000000, -1.263350250000000 ]- # 11 (F)  - [ -0.899560950000000,  0.400728310000000,  0.486275750000000 ]  - [  0.400728310000000, -0.899560950000000, -0.486275750000000 ]  - [  0.526542810000000, -0.526542810000000, -1.263350250000000 ]- # 12 (F)  - [ -0.899560950000000, -0.400728310000000, -0.486275750000000 ]  - [ -0.400728310000000, -0.899560950000000, -0.486275750000000 ]  - [ -0.526542810000000, -0.526542810000000, -1.263350250000000 ]- # 13 (K)  - [  1.375268890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.375268890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.267693480000000 ]- # 14 (K)  - [  1.375268890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.375268890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.267693480000000 ]- # 15 (Nb)  - [  4.639209390000000, -0.041460200000000,  0.000000000000000 ]  - [ -0.041460200000000,  4.639209390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.947945300000000 ]- # 16 (Nb)  - [  4.639209390000000,  0.041460200000000,  0.000000000000000 ]  - [  0.041460200000000,  4.639209390000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.947945300000000 ]dielectric_constant:  - [  2.113550900000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.113550900000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.142144150000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0715087700000000,  0.0533437900000000,  0.0699695100000000 ]  - [   0.0010503000000000, -0.0001439400000000, -0.0004354000000000 ]  - [  -0.0003938500000000, -0.0001400200000000,  0.0000555400000000 ]  - [   0.0003103400000000, -0.0002103300000000, -0.0003308300000000 ]  - [   0.0001545300000000, -0.0001541100000000, -0.0006869900000000 ]  - [   0.0001740700000000, -0.0001551800000000, -0.0006404300000000 ]  - [   0.0001482900000000, -0.0001613200000000, -0.0006316500000000 ]  - [   0.0001624900000000, -0.0001586200000000, -0.0006154500000000 ]  - [   0.0010722700000000, -0.0010595800000000,  0.0007810600000000 ]  - [  -0.0003178000000000,  0.0000920300000000, -0.0000930100000000 ]  - [   0.0013035200000000,  0.0000877800000000,  0.0005928800000000 ]  - [   0.0059975800000000, -0.0086471200000000,  0.0014910100000000 ]  - [  -0.0001447500000000,  0.0001475000000000, -0.0006056500000000 ]  - [  -0.0001539600000000,  0.0001623000000000, -0.0006339500000000 ]  - [  -0.0001607300000000,  0.0001585800000000, -0.0006366100000000 ]  - [  -0.0001702900000000,  0.0001712200000000, -0.0006998200000000 ]  - [   0.0013879600000000,  0.0008624800000000, -0.0009472400000000 ]  - [  -0.0004151400000000, -0.0004939400000000,  0.0027530600000000 ]  - [   0.0000873500000000, -0.0000939500000000,  0.0003561300000000 ]  - [  -0.0003998100000000, -0.0004159700000000,  0.0008227900000000 ]  - [   0.0000254400000000,  0.0000375500000000,  0.0002182000000000 ]  - [   0.0001651500000000,  0.0001987600000000, -0.0001172000000000 ]  - [  -0.0000014500000000, -0.0000190900000000,  0.0002662000000000 ]  - [   0.0000062100000000, -0.0000148900000000,  0.0001993800000000 ]  - [  -0.0008269400000000, -0.0008595100000000, -0.0003637400000000 ]  - [   0.0003193600000000,  0.0000950600000000,  0.0005411200000000 ]  - [  -0.0013879400000000,  0.0004836800000000, -0.0008322300000000 ]  - [   0.0005889400000000,  0.0004118100000000,  0.0007854800000000 ]  - [  -0.0000673700000000, -0.0000373600000000,  0.0001759000000000 ]  - [   0.0000367500000000,  0.0000151600000000,  0.0002737400000000 ]  - [  -0.0002399900000000, -0.0002004200000000, -0.0001335400000000 ]  - [   0.0000505900000000,  0.0000113500000000,  0.0002454800000000 ]  - [  -0.0010080400000000,  0.0007074100000000, -0.0007799400000000 ]  - [   0.0003938200000000, -0.0001822600000000, -0.0000307000000000 ]  - [  -0.0000800700000000, -0.0000386700000000, -0.0000490100000000 ]  - [   0.0002481900000000, -0.0002066000000000,  0.0000364600000000 ]  - [  -0.0002669400000000,  0.0002349300000000, -0.0001794200000000 ]  - [   0.0001458900000000, -0.0000342000000000, -0.0000890500000000 ]  - [  -0.0000484600000000, -0.0000472200000000, -0.0000772000000000 ]  - [   0.0001435200000000, -0.0001281900000000, -0.0000910400000000 ]  - [   0.0035269900000000,  0.0015714000000000,  0.0013781200000000 ]  - [   0.0100283000000000,  0.0027883100000000, -0.0069911400000000 ]  - [   0.0000282700000000, -0.0000767100000000,  0.0002117500000000 ]  - [  -0.0006639800000000, -0.0011366400000000,  0.0001813300000000 ]  - [   0.0000035500000000,  0.0000093800000000, -0.0001205100000000 ]  - [   0.0000014600000000,  0.0000073000000000, -0.0001253800000000 ]  - [  -0.0000041000000000, -0.0000087900000000, -0.0001045900000000 ]  - [  -0.0000077400000000, -0.0000148500000000, -0.0001068600000000 ]  - [  -0.0014528800000000, -0.0017202000000000,  0.0007444800000000 ]  - [   0.0005386600000000,  0.0003045900000000,  0.0001754500000000 ]  - [  -0.0075384000000000, -0.0000852200000000,  0.0033628700000000 ]  - [   0.0018868100000000,  0.0010100100000000,  0.0002762900000000 ]  - [  -0.0000169600000000, -0.0000076300000000, -0.0001143700000000 ]  - [   0.0000162400000000,  0.0000092600000000, -0.0001016500000000 ]  - [  -0.0000144100000000, -0.0000062600000000, -0.0001272800000000 ]  - [   0.0000227800000000,  0.0000121800000000, -0.0001122800000000 ]  - [   0.0005731500000000, -0.0005749800000000, -0.0003556700000000 ]  - [  -0.0001975800000000,  0.0000566100000000,  0.0000094300000000 ]  - [   0.0001563500000000,  0.0001231200000000, -0.0001752500000000 ]  - [  -0.0005490400000000,  0.0003602800000000,  0.0001492700000000 ]  - [   0.0000145100000000, -0.0000121300000000, -0.0000209800000000 ]  - [  -0.0000367900000000,  0.0000705300000000, -0.0001025400000000 ]  - [  -0.0000173800000000, -0.0000027800000000, -0.0000460700000000 ]  - [  -0.0000005700000000, -0.0000220200000000, -0.0003429000000000 ]  - [  -0.0000182400000000,  0.0000716900000000, -0.0003956700000000 ]  - [   0.0001986200000000,  0.0001429300000000, -0.0004558700000000 ]  - [  -0.0000335900000000,  0.0001880300000000, -0.0010622800000000 ]  - [   0.0003910200000000,  0.0002273700000000, -0.0006143200000000 ]  - [  -0.0000214500000000, -0.0000190700000000, -0.0005112400000000 ]  - [   0.0002014500000000,  0.0000950200000000, -0.0005566200000000 ]  - [  -0.0000385300000000,  0.0001438500000000, -0.0005683900000000 ]  - [   0.0003954000000000,  0.0003375300000000, -0.0008036300000000 ]  - [  -0.0065704200000000,  0.0033782100000000, -0.0008789700000000 ]  - [   0.0014609600000000, -0.0005232300000000,  0.0013753700000000 ]  - [   0.0000107200000000, -0.0005211200000000,  0.0007541700000000 ]  - [   0.0005870200000000, -0.0005103000000000,  0.0009807900000000 ]  - [  -0.0000972000000000,  0.0000873600000000,  0.0000835000000000 ]  - [  -0.0000357800000000,  0.0000476000000000,  0.0001416000000000 ]  - [  -0.0000556700000000,  0.0000412900000000,  0.0001605700000000 ]  - [  -0.0000246400000000,  0.0000280600000000,  0.0001894300000000 ]  - [   0.0000128700000000, -0.0000111500000000,  0.0006640400000000 ]  - [  -0.0005335600000000,  0.0004912400000000,  0.0008424300000000 ]  - [  -0.0000375100000000,  0.0004937700000000,  0.0009781800000000 ]  - [   0.0101012000000000, -0.0064153100000000, -0.0082499700000000 ]  - [   0.0000617300000000, -0.0000633500000000,  0.0001514800000000 ]  - [   0.0000360300000000, -0.0000455200000000,  0.0001679200000000 ]  - [   0.0000571900000000, -0.0000500000000000,  0.0001274800000000 ]  - [   0.0000463700000000, -0.0000495800000000,  0.0001367600000000 ]  - [  -0.0000036900000000,  0.0000232100000000, -0.0002583300000000 ]  - [  -0.0003990600000000, -0.0001440100000000, -0.0013375900000000 ]  - [  -0.0000564600000000, -0.0000908100000000, -0.0003685400000000 ]  - [  -0.0002441400000000, -0.0003362700000000, -0.0006711000000000 ]  - [  -0.0000037900000000, -0.0000675900000000, -0.0006668600000000 ]  - [  -0.0003992600000000, -0.0001815300000000, -0.0006352200000000 ]  - [  -0.0000560800000000, -0.0001431900000000, -0.0005365100000000 ]  - [  -0.0002438100000000, -0.0002275100000000, -0.0006202300000000 ]  - [   0.0031475900000000, -0.0024647000000000, -0.0019770000000000 ]  - [  -0.0006364700000000, -0.0005651800000000, -0.0010047200000000 ]  - [   0.0001606100000000, -0.0008834000000000, -0.0002892800000000 ]  - [  -0.0008137900000000,  0.0007057400000000, -0.0008736100000000 ]  - [   0.0000578600000000, -0.0000389800000000,  0.0002398800000000 ]  - [  -0.0000690300000000, -0.0000545500000000,  0.0002558400000000 ]  - [   0.0000708000000000,  0.0000526300000000,  0.0002431300000000 ]  - [  -0.0000613300000000,  0.0000437000000000,  0.0002725100000000 ]  - [   0.0004478000000000, -0.0001681500000000, -0.0006476400000000 ]  - [  -0.0006496200000000, -0.0006420000000000,  0.0005210700000000 ]  - [   0.0004823800000000,  0.0002017000000000, -0.0000460400000000 ]  - [  -0.0009573900000000,  0.0009293400000000,  0.0004417900000000 ]  - [   0.0000078100000000,  0.0000531600000000,  0.0003816400000000 ]  - [  -0.0000123700000000,  0.0000251100000000,  0.0002066400000000 ]  - [   0.0000138500000000, -0.0000415500000000,  0.0002571800000000 ]  - [  -0.0000264500000000, -0.0000251700000000,  0.0001878000000000 ]  - [   0.0029541700000000,  0.0022206400000000, -0.0017209500000000 ]  - [  -0.0018308100000000,  0.0010508400000000, -0.0019034000000000 ]  - [   0.0551706300000000, -0.0406015200000000, -0.0575586200000000 ]  - [  -0.0071585900000000, -0.0024828300000000, -0.0029998400000000 ]  - [   0.0000367200000000,  0.0000195600000000,  0.0009258500000000 ]  - [  -0.0000446700000000,  0.0000311500000000,  0.0008654200000000 ]  - [   0.0000581700000000, -0.0000402900000000,  0.0011484800000000 ]  - [  -0.0000432900000000, -0.0000147700000000,  0.0009986400000000 ]  - [   0.0012837000000000,  0.0009988200000000,  0.0005399500000000 ]  - [  -0.0010932600000000,  0.0007360900000000,  0.0003093600000000 ]  - [   0.0040225900000000, -0.0004593100000000,  0.0007822000000000 ]  - [  -0.0021097200000000, -0.0011566500000000,  0.0014639300000000 ]  - [   0.0003088900000000,  0.0001972200000000,  0.0006805700000000 ]  - [  -0.0002558400000000,  0.0000939400000000,  0.0002638000000000 ]  - [   0.0006126500000000, -0.0001928200000000,  0.0026611800000000 ]  - [  -0.0004388100000000, -0.0001990800000000,  0.0004065500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0720236100000000, -0.0546243500000000, -0.0724418000000000 ]  - [  -0.0009311800000000,  0.0000360000000000, -0.0003558500000000 ]  - [   0.0004989800000000,  0.0000359600000000, -0.0008362100000000 ]  - [  -0.0001990100000000,  0.0001063300000000, -0.0004545400000000 ]  - [  -0.0000529600000000,  0.0000562500000000, -0.0000973400000000 ]  - [  -0.0000602100000000,  0.0000571400000000, -0.0001439700000000 ]  - [  -0.0000431800000000,  0.0000502400000000, -0.0001573500000000 ]  - [  -0.0000485700000000,  0.0000471800000000, -0.0001724600000000 ]  - [  -0.0011710900000000,  0.0011616100000000, -0.0015590000000000 ]  - [   0.0002143300000000,  0.0000232700000000, -0.0006930800000000 ]  - [  -0.0014036700000000,  0.0000256200000000, -0.0013761500000000 ]  - [  -0.0061574600000000,  0.0088837500000000, -0.0022746500000000 ]  - [   0.0000390900000000, -0.0000365800000000, -0.0001818800000000 ]  - [   0.0000496200000000, -0.0000485000000000, -0.0001541700000000 ]  - [   0.0000555100000000, -0.0000522400000000, -0.0001487700000000 ]  - [   0.0000663900000000, -0.0000660400000000, -0.0000847100000000 ]  - [  -0.0014869600000000, -0.0009648200000000,  0.0017166900000000 ]  - [   0.0002953200000000,  0.0003822500000000, -0.0019728700000000 ]  - [  -0.0001981200000000, -0.0000171200000000,  0.0004300900000000 ]  - [   0.0002902600000000,  0.0003055400000000, -0.0000389100000000 ]  - [  -0.0001347900000000, -0.0001399900000000,  0.0005631100000000 ]  - [  -0.0002705100000000, -0.0003006300000000,  0.0008977600000000 ]  - [  -0.0001088400000000, -0.0000946000000000,  0.0005132800000000 ]  - 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