# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/288a2c18-29ce-4ae8-8fda-b3fef7e94ed5/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 K2SiF6 / P6_3mc (186) / materials id 13002](https://mdr.nims.go.jp/datasets/f3959053-b210-4e54-b5bd-00921b588d9d)

## 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: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.655421270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.827710640000000,     4.897738490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256815899999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.950426980000000,  0.475213480000000,  0.367177340000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.475213480000000,  0.950426980000000,  0.867177340000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.475213480000000,  0.524786520000000,  0.867177340000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.524786520000000,  0.475213480000000,  0.367177340000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.524786520000000,  0.049573020000000,  0.367177340000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.049573020000000,  0.524786520000000,  0.867177340000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.621840910000000,  0.810920460000000,  0.078853210000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.810920460000000,  0.621840910000000,  0.578853210000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.810920460000000,  0.189079540000000,  0.578853210000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.189079540000000,  0.810920460000000,  0.078853210000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.189079540000000,  0.378159090000000,  0.078853210000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.378159090000000,  0.189079540000000,  0.578853210000000 ]    mass: 18.998403  - symbol: Si # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.475293130000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.975293130000000 ]    mass: 28.085500  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.314894440000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.814894440000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.592660770000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.092660770000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.176821487252355,     0.102087933421718,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.204175866482410,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.108028506864871 ] # c*unit_cell:  lattice:  - [     5.655421270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.827710640000000,     4.897738490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.256815899999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.950426980000000,  0.475213480000000,  0.367177340000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.475213480000000,  0.950426980000000,  0.867177340000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.475213480000000,  0.524786520000000,  0.867177340000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.524786520000000,  0.475213480000000,  0.367177340000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.524786520000000,  0.049573020000000,  0.367177340000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.049573020000000,  0.524786520000000,  0.867177340000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.621840910000000,  0.810920460000000,  0.078853210000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.810920460000000,  0.621840910000000,  0.578853210000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.810920460000000,  0.189079540000000,  0.578853210000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.189079540000000,  0.810920460000000,  0.078853210000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.189079540000000,  0.378159090000000,  0.078853210000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.378159090000000,  0.189079540000000,  0.578853210000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Si # 13    coordinates: [  0.666666670000000,  0.333333330000000,  0.475293130000000 ]    mass: 28.085500    reduced_to: 13  - symbol: Si # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.975293130000000 ]    mass: 28.085500    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.314894440000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.814894440000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.333333330000000,  0.666666670000000,  0.592660770000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.666666670000000,  0.333333330000000,  0.092660770000000 ]    mass: 39.098300    reduced_to: 18supercell:  lattice:  - [    11.310842539999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.655421280000000,     9.795476980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.513631799999999 ] # c  points:  - symbol: F  # 1    coordinates: [  0.475213490000000,  0.237606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.975213490000000,  0.237606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 3    coordinates: [  0.475213490000000,  0.737606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 4    coordinates: [  0.975213490000000,  0.737606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 5    coordinates: [  0.475213490000000,  0.237606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 6    coordinates: [  0.975213490000000,  0.237606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 7    coordinates: [  0.475213490000000,  0.737606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.975213490000000,  0.737606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 9    coordinates: [  0.237606740000000,  0.475213490000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.737606740000000,  0.475213490000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 11    coordinates: [  0.237606740000000,  0.975213490000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 12    coordinates: [  0.737606740000000,  0.975213490000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 13    coordinates: [  0.237606740000000,  0.475213490000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 14    coordinates: [  0.737606740000000,  0.475213490000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 15    coordinates: [  0.237606740000000,  0.975213490000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 16    coordinates: [  0.737606740000000,  0.975213490000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 17    coordinates: [  0.237606740000000,  0.262393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.737606740000000,  0.262393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 19    coordinates: [  0.237606740000000,  0.762393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 20    coordinates: [  0.737606740000000,  0.762393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 21    coordinates: [  0.237606740000000,  0.262393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 22    coordinates: [  0.737606740000000,  0.262393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 23    coordinates: [  0.237606740000000,  0.762393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.737606740000000,  0.762393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 25    coordinates: [  0.262393260000000,  0.237606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.762393260000000,  0.237606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 27    coordinates: [  0.262393260000000,  0.737606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.762393260000000,  0.737606740000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 29    coordinates: [  0.262393260000000,  0.237606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.762393260000000,  0.237606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 31    coordinates: [  0.262393260000000,  0.737606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 32    coordinates: [  0.762393260000000,  0.737606740000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 33    coordinates: [  0.262393260000000,  0.024786510000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.762393260000000,  0.024786510000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.262393260000000,  0.524786510000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 36    coordinates: [  0.762393260000000,  0.524786510000000,  0.183588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 37    coordinates: [  0.262393260000000,  0.024786510000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 38    coordinates: [  0.762393260000000,  0.024786510000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 39    coordinates: [  0.262393260000000,  0.524786510000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 40    coordinates: [  0.762393260000000,  0.524786510000000,  0.683588670000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 41    coordinates: [  0.024786510000000,  0.262393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.524786510000000,  0.262393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.024786510000000,  0.762393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 44    coordinates: [  0.524786510000000,  0.762393260000000,  0.433588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 45    coordinates: [  0.024786510000000,  0.262393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 46    coordinates: [  0.524786510000000,  0.262393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 47    coordinates: [  0.024786510000000,  0.762393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 48    coordinates: [  0.524786510000000,  0.762393260000000,  0.933588670000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 49    coordinates: [  0.310920455000000,  0.405460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.810920455000000,  0.405460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.310920455000000,  0.905460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 52    coordinates: [  0.810920455000000,  0.905460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 53    coordinates: [  0.310920455000000,  0.405460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 54    coordinates: [  0.810920455000000,  0.405460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 55    coordinates: [  0.310920455000000,  0.905460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 56    coordinates: [  0.810920455000000,  0.905460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 57    coordinates: [  0.405460230000000,  0.310920455000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.905460230000000,  0.310920455000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.405460230000000,  0.810920455000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 60    coordinates: [  0.905460230000000,  0.810920455000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 61    coordinates: [  0.405460230000000,  0.310920455000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 62    coordinates: [  0.905460230000000,  0.310920455000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 63    coordinates: [  0.405460230000000,  0.810920455000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 64    coordinates: [  0.905460230000000,  0.810920455000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 65    coordinates: [  0.405460230000000,  0.094539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 66    coordinates: [  0.905460230000000,  0.094539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 67    coordinates: [  0.405460230000000,  0.594539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 68    coordinates: [  0.905460230000000,  0.594539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 69    coordinates: [  0.405460230000000,  0.094539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 70    coordinates: [  0.905460230000000,  0.094539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 71    coordinates: [  0.405460230000000,  0.594539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 72    coordinates: [  0.905460230000000,  0.594539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 65  - symbol: F  # 73    coordinates: [  0.094539770000000,  0.405460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.594539770000000,  0.405460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.094539770000000,  0.905460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.594539770000000,  0.905460230000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.094539770000000,  0.405460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.594539770000000,  0.405460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.094539770000000,  0.905460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.594539770000000,  0.905460230000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.094539770000000,  0.189079545000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.594539770000000,  0.189079545000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 83    coordinates: [  0.094539770000000,  0.689079545000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 84    coordinates: [  0.594539770000000,  0.689079545000000,  0.039426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.094539770000000,  0.189079545000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 86    coordinates: [  0.594539770000000,  0.189079545000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 87    coordinates: [  0.094539770000000,  0.689079545000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 88    coordinates: [  0.594539770000000,  0.689079545000000,  0.539426605000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 89    coordinates: [  0.189079545000000,  0.094539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 90    coordinates: [  0.689079545000000,  0.094539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 91    coordinates: [  0.189079545000000,  0.594539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 92    coordinates: [  0.689079545000000,  0.594539770000000,  0.289426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 93    coordinates: [  0.189079545000000,  0.094539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 94    coordinates: [  0.689079545000000,  0.094539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 95    coordinates: [  0.189079545000000,  0.594539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 96    coordinates: [  0.689079545000000,  0.594539770000000,  0.789426605000000 ]    mass: 18.998403    reduced_to: 89  - symbol: Si # 97    coordinates: [  0.333333335000000,  0.166666665000000,  0.237646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 98    coordinates: [  0.833333335000000,  0.166666665000000,  0.237646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 99    coordinates: [  0.333333335000000,  0.666666665000000,  0.237646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 100    coordinates: [  0.833333335000000,  0.666666665000000,  0.237646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.737646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.737646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.737646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.737646565000000 ]    mass: 28.085500    reduced_to: 97  - symbol: Si # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.487646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.487646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.487646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.487646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.987646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.987646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.987646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: Si # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.987646565000000 ]    mass: 28.085500    reduced_to: 105  - symbol: K  # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.157447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.157447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.157447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.157447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.657447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.657447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.657447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.657447220000000 ]    mass: 39.098300    reduced_to: 113  - symbol: K  # 121    coordinates: [  0.000000000000000,  0.000000000000000,  0.407447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 122    coordinates: [  0.500000000000000,  0.000000000000000,  0.407447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 123    coordinates: [  0.000000000000000,  0.500000000000000,  0.407447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 124    coordinates: [  0.500000000000000,  0.500000000000000,  0.407447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 125    coordinates: [  0.000000000000000,  0.000000000000000,  0.907447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 126    coordinates: [  0.500000000000000,  0.000000000000000,  0.907447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 127    coordinates: [  0.000000000000000,  0.500000000000000,  0.907447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 128    coordinates: [  0.500000000000000,  0.500000000000000,  0.907447220000000 ]    mass: 39.098300    reduced_to: 121  - symbol: K  # 129    coordinates: [  0.166666665000000,  0.333333335000000,  0.296330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 130    coordinates: [  0.666666665000000,  0.333333335000000,  0.296330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 131    coordinates: [  0.166666665000000,  0.833333335000000,  0.296330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 132    coordinates: [  0.666666665000000,  0.833333335000000,  0.296330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 133    coordinates: [  0.166666665000000,  0.333333335000000,  0.796330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 134    coordinates: [  0.666666665000000,  0.333333335000000,  0.796330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 135    coordinates: [  0.166666665000000,  0.833333335000000,  0.796330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 136    coordinates: [  0.666666665000000,  0.833333335000000,  0.796330385000000 ]    mass: 39.098300    reduced_to: 129  - symbol: K  # 137    coordinates: [  0.333333335000000,  0.166666665000000,  0.046330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 138    coordinates: [  0.833333335000000,  0.166666665000000,  0.046330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 139    coordinates: [  0.333333335000000,  0.666666665000000,  0.046330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 140    coordinates: [  0.833333335000000,  0.666666665000000,  0.046330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 141    coordinates: [  0.333333335000000,  0.166666665000000,  0.546330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 142    coordinates: [  0.833333335000000,  0.166666665000000,  0.546330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 143    coordinates: [  0.333333335000000,  0.666666665000000,  0.546330385000000 ]    mass: 39.098300    reduced_to: 137  - symbol: K  # 144    coordinates: [  0.833333335000000,  0.666666665000000,  0.546330385000000 ]    mass: 39.098300    reduced_to: 137born_effective_charge:- # 1 (F)  - [ -0.992000210000000, -0.106976090000000,  0.149952540000000 ]  - [ -0.106976090000000, -0.868474860000000,  0.086575140000000 ]  - [  0.147317620000000,  0.085053870000000, -0.941219120000000 ]- # 2 (F)  - [ -0.806712185962470, -0.000000000721312, -0.000000000460109 ]  - [ -0.000000000390052, -1.053762884037531,  0.173150278896900 ]  - [ -0.000000002224224,  0.170107736448318, -0.941219120000000 ]- # 3 (F)  - [ -0.992000209037531,  0.106976090602736,  0.149952540460110 ]  - [  0.106976090508628, -0.868474860962470, -0.086575138896900 ]  - [  0.147317622224224, -0.085053866448318, -0.941219120000000 ]- # 4 (F)  - [ -0.992000209037531,  0.106976090602736, -0.149952540460110 ]  - [  0.106976090508628, -0.868474860962470,  0.086575138896900 ]  - [ -0.147317622224224,  0.085053866448318, -0.941219120000000 ]- # 5 (F)  - [ -0.806712185962470, -0.000000000721312,  0.000000000460109 ]  - [ -0.000000000390052, -1.053762884037531, -0.173150278896900 ]  - [  0.000000002224224, -0.170107736448318, -0.941219120000000 ]- # 6 (F)  - [ -0.992000210000000, -0.106976090000000, -0.149952540000000 ]  - [ -0.106976090000000, -0.868474860000000, -0.086575140000000 ]  - [ -0.147317620000000, -0.085053870000000, -0.941219120000000 ]- # 7 (F)  - [ -1.044984970000000, -0.123720840000000, -0.252940960000000 ]  - [ -0.123720840000000, -0.902124450000000, -0.146035530000000 ]  - [ -0.242655410000000, -0.140097170000000, -0.901113540000000 ]- # 8 (F)  - [ -0.830694189582450,  0.000000000049517, -0.000000001360688 ]  - [  0.000000000432628, -1.116415230417550, -0.292071061840337 ]  - [  0.000000003406157, -0.280194334595806, -0.901113540000000 ]- # 9 (F)  - [ -1.044984970417550,  0.123720839813347, -0.252940958639312 ]  - [  0.123720839704508, -0.902124449582450,  0.146035531840337 ]  - [ -0.242655413406157,  0.140097164595806, -0.901113540000000 ]- # 10 (F)  - [ -1.044984970417550,  0.123720839813347,  0.252940958639312 ]  - [  0.123720839704508, -0.902124449582450, -0.146035531840337 ]  - [  0.242655413406157, -0.140097164595806, -0.901113540000000 ]- # 11 (F)  - [ -0.830694189582450,  0.000000000049517,  0.000000001360688 ]  - [  0.000000000432628, -1.116415230417550,  0.292071061840337 ]  - [ -0.000000003406157,  0.280194334595806, -0.901113540000000 ]- # 12 (F)  - [ -1.044984970000000, -0.123720840000000,  0.252940960000000 ]  - [ -0.123720840000000, -0.902124450000000,  0.146035530000000 ]  - [  0.242655410000000,  0.140097170000000, -0.901113540000000 ]- # 13 (Si)  - [  3.283718230000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.283718230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.175111420000000 ]- # 14 (Si)  - [  3.283718230000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.283718230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.175111420000000 ]- # 15 (K)  - [  1.237753320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.237753320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.165793090000000 ]- # 16 (K)  - [  1.237753320000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.237753320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.165793090000000 ]- # 17 (K)  - [  1.189905210000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.189905210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.186093480000000 ]- # 18 (K)  - [  1.189905210000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.189905210000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.186093480000000 ]dielectric_constant:  - [  1.965323540000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.965323540000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.942044100000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1233935200000000, -0.0384388200000000,  0.0538105700000000 ]  - [   0.0023060500000000,  0.0002992700000000, -0.0001277800000000 ]  - [   0.0001330300000000, -0.0006392500000000,  0.0003715900000000 ]  - [   0.0007426800000000,  0.0012015000000000, -0.0000315200000000 ]  - [   0.0001944700000000,  0.0001188000000000,  0.0000047800000000 ]  - [   0.0002829100000000,  0.0001336300000000,  0.0000018400000000 ]  - [   0.0002322900000000,  0.0001110000000000,  0.0000100400000000 ]  - [   0.0002462400000000,  0.0001545800000000,  0.0000116700000000 ]  - [   0.0001485400000000,  0.0001546500000000, -0.0001776900000000 ]  - [  -0.0001630500000000,  0.0003374500000000,  0.0004828000000000 ]  - [  -0.0001291300000000,  0.0004368700000000, -0.0001609200000000 ]  - [   0.0000838000000000,  0.0001806500000000,  0.0001387900000000 ]  - [   0.0001075100000000,  0.0001304700000000,  0.0002681200000000 ]  - [   0.0000279600000000,  0.0005269200000000, -0.0003703800000000 ]  - [  -0.0001685400000000,  0.0003355000000000,  0.0001789400000000 ]  - [   0.0001359500000000,  0.0002095000000000, -0.0000197600000000 ]  - [   0.0005635800000000, -0.0002375400000000, -0.0005548700000000 ]  - [   0.0001810000000000, -0.0001520600000000,  0.0005687500000000 ]  - [   0.0001965400000000, -0.0000966600000000, -0.0000014300000000 ]  - [   0.0002539000000000, -0.0001628600000000,  0.0000637600000000 ]  - [   0.0001834900000000, -0.0001578500000000,  0.0003940200000000 ]  - [   0.0005620300000000, -0.0000531100000000, -0.0005789400000000 ]  - [   0.0001964800000000, -0.0001449700000000,  0.0000561300000000 ]  - [   0.0002533000000000, -0.0001033200000000,  0.0000680200000000 ]  - [   0.0366050900000000,  0.0018995200000000, -0.0022860100000000 ]  - [   0.0035524000000000, -0.0003727500000000,  0.0008979900000000 ]  - [  -0.0004007400000000, -0.0001739300000000,  0.0002332800000000 ]  - [  -0.0003997300000000,  0.0007201100000000,  0.0000788200000000 ]  - [  -0.0002803200000000,  0.0001445200000000, -0.0000057600000000 ]  - [  -0.0002180600000000,  0.0001364100000000,  0.0000125000000000 ]  - [  -0.0002496700000000,  0.0001330600000000,  0.0000099900000000 ]  - [  -0.0002496500000000,  0.0001611900000000,  0.0000119600000000 ]  - [   0.0041450300000000,  0.0171118200000000, -0.0014176400000000 ]  - [   0.0010727500000000, -0.0006572200000000,  0.0001542900000000 ]  - [   0.0002965200000000, -0.0010998200000000,  0.0000525100000000 ]  - [   0.0003676300000000,  0.0022227500000000,  0.0006414200000000 ]  - [  -0.0000206400000000, -0.0002749600000000,  0.0000019500000000 ]  - [   0.0000348900000000, -0.0002773000000000,  0.0000108600000000 ]  - [   0.0000109100000000, -0.0002915300000000,  0.0000035600000000 ]  - [   0.0000040500000000, -0.0002454100000000,  0.0000151000000000 ]  - [   0.0000613600000000, -0.0001110100000000, -0.0000779100000000 ]  - [  -0.0007111000000000, -0.0001955700000000,  0.0001385400000000 ]  - [  -0.0002001600000000,  0.0000172200000000,  0.0000022100000000 ]  - [  -0.0002415900000000, -0.0002489600000000,  0.0000503400000000 ]  - [   0.0000612300000000, -0.0001357300000000,  0.0002823700000000 ]  - [  -0.0007111300000000, -0.0001932200000000, -0.0005467400000000 ]  - [  -0.0002010400000000,  0.0000418800000000,  0.0001776200000000 ]  - [  -0.0002415100000000, -0.0002499500000000, -0.0000272700000000 ]  - [   0.0002844100000000, -0.0001989700000000,  0.0003791300000000 ]  - [   0.0004696100000000,  0.0004747800000000, -0.0007131900000000 ]  - [  -0.0004695200000000, -0.0000917100000000, -0.0003687400000000 ]  - [   0.0004339900000000,  0.0001473500000000, -0.0001204000000000 ]  - [   0.0000639100000000, -0.0000379500000000, -0.0005041200000000 ]  - [   0.0001317000000000,  0.0001082900000000, -0.0001345800000000 ]  - [   0.0000109400000000,  0.0000572100000000, -0.0003668200000000 ]  - [   0.0001422400000000,  0.0000610100000000, -0.0002873100000000 ]  - [   0.0040450400000000, -0.0050973900000000, -0.0169221700000000 ]  - [   0.0011267000000000,  0.0002963500000000,  0.0001605200000000 ]  - [  -0.0000952900000000, -0.0003769000000000, -0.0001694700000000 ]  - [   0.0001644800000000,  0.0007593800000000, -0.0001386500000000 ]  - [  -0.0000554900000000,  0.0000836800000000, -0.0003331200000000 ]  - [   0.0000595800000000,  0.0000926600000000, -0.0003420500000000 ]  - [  -0.0000054100000000,  0.0000573200000000, -0.0003404900000000 ]  - [   0.0000114600000000,  0.0001432600000000, -0.0002963000000000 ]  - [  -0.0063560500000000, -0.0020248400000000,  0.0023312600000000 ]  - [   0.0012194000000000, -0.0001359500000000, -0.0000296600000000 ]  - [   0.0003077000000000, -0.0007426100000000, -0.0001104700000000 ]  - [   0.0003296200000000,  0.0006797100000000, -0.0000602900000000 ]  - [   0.0000092300000000, -0.0000542200000000, -0.0003593700000000 ]  - [   0.0001394700000000, -0.0000531200000000, -0.0002939800000000 ]  - [   0.0000664700000000, -0.0000666600000000, -0.0003130200000000 ]  - [   0.0000844600000000, -0.0000029700000000, -0.0003405300000000 ]  - [   0.0003374700000000, -0.0001018100000000, -0.0002053400000000 ]  - [  -0.0004919900000000,  0.0006731200000000, -0.0013523000000000 ]  - [  -0.0003584800000000,  0.0004597800000000,  0.0002403200000000 ]  - [   0.0003273100000000, -0.0003059900000000, -0.0006374300000000 ]  - [   0.0000533700000000,  0.0000092600000000, -0.0004099900000000 ]  - [  -0.0002416300000000,  0.0000584800000000, -0.0002120700000000 ]  - [  -0.0000809100000000,  0.0001030700000000, -0.0003603700000000 ]  - [  -0.0000667900000000, -0.0000004800000000, -0.0002913400000000 ]  - [   0.0004107900000000, -0.0003720600000000,  0.0004926400000000 ]  - [   0.0005183300000000,  0.0003606000000000, -0.0026471700000000 ]  - [  -0.0000315900000000,  0.0000651900000000, -0.0002570600000000 ]  - [  -0.0000095100000000, -0.0002564500000000, -0.0001844900000000 ]  - [   0.0001014200000000, -0.0000334000000000, -0.0004869000000000 ]  - [  -0.0001004600000000, -0.0001512800000000, -0.0002013200000000 ]  - [   0.0000054800000000, -0.0000492900000000, -0.0003306300000000 ]  - [  -0.0000159500000000, -0.0001567800000000, -0.0003156100000000 ]  - [   0.0004604700000000,  0.0019211900000000, -0.0028754500000000 ]  - [   0.0008685000000000, -0.0005356400000000,  0.0002762100000000 ]  - [   0.0001266200000000, -0.0002553400000000, -0.0002868000000000 ]  - [  -0.0006260700000000,  0.0003615100000000,  0.0001082900000000 ]  - [  -0.0001325100000000, -0.0000617300000000, -0.0002806200000000 ]  - [  -0.0000287400000000, -0.0000582400000000, -0.0003740800000000 ]  - [  -0.0000737400000000, -0.0000650500000000, -0.0003122000000000 ]  - [  -0.0000878300000000, -0.0000186100000000, -0.0003457500000000 ]  - 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