# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b8f45db4-3ac2-4eba-9d53-bed8271257c2/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 K2SnCl6 / P4/mnc (128) / materials id 570173](https://mdr.nims.go.jp/datasets/5d2d2325-e787-4e4f-b39a-ba94bdb0972b)

## 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:  - [     6.959883940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.959883940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.282076440000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.261388190000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.711870780000000,  0.799778580000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.200221420000000,  0.711870780000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.761388190000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.288129220000000,  0.200221420000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.299778580000000,  0.211870780000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.700221420000000,  0.788129220000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.211870780000000,  0.700221420000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.738611810000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.788129220000000,  0.299778580000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.238611810000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.799778580000000,  0.288129220000000,  0.000000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.143680556834113,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.143680556834113,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097256619889513 ] # c*unit_cell:  lattice:  - [     6.959883940000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.959883940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.282076440000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Sn # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 5  - symbol: Sn # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.261388190000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.711870780000000,  0.799778580000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.200221420000000,  0.711870780000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.761388190000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.288129220000000,  0.200221420000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.299778580000000,  0.211870780000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.700221420000000,  0.788129220000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.211870780000000,  0.700221420000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.738611810000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.788129220000000,  0.299778580000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.238611810000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.799778580000000,  0.288129220000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18supercell:  lattice:  - [    13.919767880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.919767880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.564152880000002 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.250000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.750000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: Sn # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Sn # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 118.710000    reduced_to: 41  - symbol: Cl # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.130694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.130694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.130694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.130694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.630694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.630694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.630694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.630694095000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 57    coordinates: [  0.355935390000000,  0.399889290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.855935390000000,  0.399889290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.355935390000000,  0.899889290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 60    coordinates: [  0.855935390000000,  0.899889290000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 61    coordinates: [  0.355935390000000,  0.399889290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 62    coordinates: [  0.855935390000000,  0.399889290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 63    coordinates: [  0.355935390000000,  0.899889290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 64    coordinates: [  0.855935390000000,  0.899889290000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 65    coordinates: [  0.100110710000000,  0.355935390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.600110710000000,  0.355935390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.100110710000000,  0.855935390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.600110710000000,  0.855935390000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.100110710000000,  0.355935390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 70    coordinates: [  0.600110710000000,  0.355935390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 71    coordinates: [  0.100110710000000,  0.855935390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 72    coordinates: [  0.600110710000000,  0.855935390000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.380694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.380694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.380694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.380694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.880694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.880694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.880694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.880694095000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 81    coordinates: [  0.144064610000000,  0.100110710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.644064610000000,  0.100110710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.144064610000000,  0.600110710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.644064610000000,  0.600110710000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.144064610000000,  0.100110710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 86    coordinates: [  0.644064610000000,  0.100110710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 87    coordinates: [  0.144064610000000,  0.600110710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 88    coordinates: [  0.644064610000000,  0.600110710000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 89    coordinates: [  0.149889290000000,  0.105935390000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 90    coordinates: [  0.649889290000000,  0.105935390000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 91    coordinates: [  0.149889290000000,  0.605935390000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 92    coordinates: [  0.649889290000000,  0.605935390000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 93    coordinates: [  0.149889290000000,  0.105935390000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 94    coordinates: [  0.649889290000000,  0.105935390000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 95    coordinates: [  0.149889290000000,  0.605935390000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 96    coordinates: [  0.649889290000000,  0.605935390000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 97    coordinates: [  0.350110710000000,  0.394064610000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 98    coordinates: [  0.850110710000000,  0.394064610000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 99    coordinates: [  0.350110710000000,  0.894064610000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 100    coordinates: [  0.850110710000000,  0.894064610000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 101    coordinates: [  0.350110710000000,  0.394064610000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 102    coordinates: [  0.850110710000000,  0.394064610000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 103    coordinates: [  0.350110710000000,  0.894064610000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 104    coordinates: [  0.850110710000000,  0.894064610000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 105    coordinates: [  0.105935390000000,  0.350110710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 106    coordinates: [  0.605935390000000,  0.350110710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 107    coordinates: [  0.105935390000000,  0.850110710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 108    coordinates: [  0.605935390000000,  0.850110710000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 109    coordinates: [  0.105935390000000,  0.350110710000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 110    coordinates: [  0.605935390000000,  0.350110710000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 111    coordinates: [  0.105935390000000,  0.850110710000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 112    coordinates: [  0.605935390000000,  0.850110710000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 113    coordinates: [  0.250000000000000,  0.250000000000000,  0.369305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 114    coordinates: [  0.750000000000000,  0.250000000000000,  0.369305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 115    coordinates: [  0.250000000000000,  0.750000000000000,  0.369305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 116    coordinates: [  0.750000000000000,  0.750000000000000,  0.369305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 117    coordinates: [  0.250000000000000,  0.250000000000000,  0.869305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 118    coordinates: [  0.750000000000000,  0.250000000000000,  0.869305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 119    coordinates: [  0.250000000000000,  0.750000000000000,  0.869305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 120    coordinates: [  0.750000000000000,  0.750000000000000,  0.869305905000000 ]    mass: 35.453000    reduced_to: 113  - symbol: Cl # 121    coordinates: [  0.394064610000000,  0.149889290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 122    coordinates: [  0.894064610000000,  0.149889290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 123    coordinates: [  0.394064610000000,  0.649889290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 124    coordinates: [  0.894064610000000,  0.649889290000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 125    coordinates: [  0.394064610000000,  0.149889290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 126    coordinates: [  0.894064610000000,  0.149889290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 127    coordinates: [  0.394064610000000,  0.649889290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 128    coordinates: [  0.894064610000000,  0.649889290000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 129    coordinates: [  0.000000000000000,  0.000000000000000,  0.119305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 130    coordinates: [  0.500000000000000,  0.000000000000000,  0.119305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 131    coordinates: [  0.000000000000000,  0.500000000000000,  0.119305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 132    coordinates: [  0.500000000000000,  0.500000000000000,  0.119305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.619305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.619305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 135    coordinates: [  0.000000000000000,  0.500000000000000,  0.619305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 136    coordinates: [  0.500000000000000,  0.500000000000000,  0.619305905000000 ]    mass: 35.453000    reduced_to: 129  - symbol: Cl # 137    coordinates: [  0.399889290000000,  0.144064610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 138    coordinates: [  0.899889290000000,  0.144064610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 139    coordinates: [  0.399889290000000,  0.644064610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 140    coordinates: [  0.899889290000000,  0.644064610000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 141    coordinates: [  0.399889290000000,  0.144064610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 142    coordinates: [  0.899889290000000,  0.144064610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 143    coordinates: [  0.399889290000000,  0.644064610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 137  - symbol: Cl # 144    coordinates: [  0.899889290000000,  0.644064610000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 137born_effective_charge:- # 1 (K)  - [  1.235852790000000,  0.061040770000000,  0.000000000000000 ]  - [  0.061040770000000,  1.235852800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.299470550000000 ]- # 2 (K)  - [  1.235852790000000,  0.061040770000000,  0.000000000000000 ]  - [  0.061040770000000,  1.235852800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.299470550000000 ]- # 3 (K)  - [  1.235852800000000, -0.061040770000000,  0.000000000000000 ]  - [ -0.061040770000000,  1.235852790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.299470550000000 ]- # 4 (K)  - [  1.235852800000000, -0.061040770000000,  0.000000000000000 ]  - [ -0.061040770000000,  1.235852790000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.299470550000000 ]- # 5 (Sn)  - [  3.420392330000000,  0.014806920000000,  0.000000000000000 ]  - [ -0.014806920000000,  3.420392330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.398777480000000 ]- # 6 (Sn)  - [  3.420392330000000, -0.014806920000000,  0.000000000000000 ]  - [  0.014806920000000,  3.420392330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.398777480000000 ]- # 7 (Cl)  - [ -0.760672650000000, -0.006006370000000,  0.000000000000000 ]  - [  0.006006370000000, -0.760672650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.444093550000000 ]- # 8 (Cl)  - [ -1.226267910000000, -0.301589370000000,  0.000000000000000 ]  - [ -0.348848820000000, -0.959108400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 9 (Cl)  - [ -0.959108400000000,  0.348848820000000,  0.000000000000000 ]  - [  0.301589370000000, -1.226267910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 10 (Cl)  - [ -0.760672650000000,  0.006006370000000,  0.000000000000000 ]  - [ -0.006006370000000, -0.760672650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.444093550000000 ]- # 11 (Cl)  - [ -1.226267910000000, -0.301589370000000,  0.000000000000000 ]  - [ -0.348848820000000, -0.959108400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 12 (Cl)  - [ -0.959108400000000, -0.348848820000000,  0.000000000000000 ]  - [ -0.301589370000000, -1.226267910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 13 (Cl)  - [ -0.959108400000000, -0.348848820000000,  0.000000000000000 ]  - [ -0.301589370000000, -1.226267910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 14 (Cl)  - [ -1.226267910000000,  0.301589370000000,  0.000000000000000 ]  - [  0.348848820000000, -0.959108400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 15 (Cl)  - [ -0.760672650000000, -0.006006370000000,  0.000000000000000 ]  - [  0.006006370000000, -0.760672650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.444093550000000 ]- # 16 (Cl)  - [ -1.226267910000000,  0.301589370000000,  0.000000000000000 ]  - [  0.348848820000000, -0.959108400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]- # 17 (Cl)  - [ -0.760672650000000,  0.006006370000000,  0.000000000000000 ]  - [ -0.006006370000000, -0.760672650000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.444093550000000 ]- # 18 (Cl)  - [ -0.959108400000000,  0.348848820000000,  0.000000000000000 ]  - [  0.301589370000000, -1.226267910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.777382870000000 ]dielectric_constant:  - [  2.951547460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.951547460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.917193040000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0075467500000000, -0.0036559700000000, -0.0000197000000000 ]  - [   0.0012937600000000,  0.0000369700000000, -0.0000003700000000 ]  - [  -0.0001779400000000,  0.0000370000000000, -0.0000004900000000 ]  - [   0.0001679700000000,  0.0000106300000000,  0.0000000700000000 ]  - [  -0.0000501000000000, -0.0000105700000000,  0.0000003000000000 ]  - [   0.0000485800000000,  0.0000044800000000,  0.0000001600000000 ]  - [  -0.0000242900000000,  0.0000045500000000,  0.0000003100000000 ]  - [   0.0000267300000000,  0.0000009500000000,  0.0000001700000000 ]  - [  -0.0007016900000000, -0.0001535600000000, -0.0000007200000000 ]  - [   0.0004587900000000,  0.0000466300000000,  0.0000007100000000 ]  - [  -0.0001328600000000,  0.0000069100000000, -0.0000002200000000 ]  - [   0.0001253400000000,  0.0000047900000000, -0.0000000100000000 ]  - [  -0.0003736100000000, -0.0001535600000000,  0.0000012100000000 ]  - [   0.0001445800000000,  0.0000068500000000, -0.0000004500000000 ]  - [  -0.0000782600000000,  0.0000466400000000,  0.0000003400000000 ]  - [   0.0000593000000000,  0.0000048600000000, -0.0000002900000000 ]  - [   0.0000729400000000, -0.0002239800000000,  0.0003095600000000 ]  - [   0.0000493200000000,  0.0002232800000000, -0.0002808000000000 ]  - [   0.0000486400000000,  0.0002234300000000,  0.0002807600000000 ]  - [   0.0000729900000000, -0.0002234100000000, -0.0003091400000000 ]  - [   0.0000486100000000, -0.0000877900000000, -0.0001542800000000 ]  - [   0.0000736300000000,  0.0000875600000000,  0.0001465400000000 ]  - [   0.0000721800000000,  0.0000873900000000, -0.0001460200000000 ]  - [   0.0000494300000000, -0.0000877500000000,  0.0001542000000000 ]  - [   0.0003454900000000, -0.0008767600000000, -0.0001576100000000 ]  - [   0.0003461500000000,  0.0008716000000000,  0.0001290000000000 ]  - [   0.0003452700000000,  0.0008771900000000, -0.0001297800000000 ]  - [   0.0003461100000000, -0.0008714400000000,  0.0001567900000000 ]  - [  -0.0000002900000000, -0.0000109700000000,  0.0000030200000000 ]  - [  -0.0000002800000000,  0.0000112500000000, -0.0000016700000000 ]  - [  -0.0000003200000000,  0.0000112600000000,  0.0000020600000000 ]  - [  -0.0000002800000000, -0.0000109100000000, -0.0000025400000000 ]  - [   0.0025923700000000, -0.0000461400000000,  0.0042253300000000 ]  - [   0.0025922300000000, -0.0000514600000000, -0.0041891200000000 ]  - [   0.0000770200000000,  0.0000448900000000,  0.0000995900000000 ]  - [   0.0000794900000000,  0.0000453400000000, -0.0001000500000000 ]  - [  -0.0000012800000000, -0.0000175800000000, -0.0002357000000000 ]  - [  -0.0000009700000000, -0.0000178000000000,  0.0002366100000000 ]  - [  -0.0000094600000000,  0.0000190300000000, -0.0000659500000000 ]  - [  -0.0000087300000000,  0.0000186400000000,  0.0000670600000000 ]  - [  -0.0028383100000000,  0.0006872000000000, -0.0000881900000000 ]  - [   0.0008801500000000, -0.0000186800000000,  0.0000044100000000 ]  - [  -0.0028327700000000,  0.0006802600000000,  0.0001024000000000 ]  - [   0.0008805000000000, -0.0000157600000000, -0.0000055900000000 ]  - [  -0.0002198000000000,  0.0000063900000000, -0.0000393700000000 ]  - [   0.0002289100000000, -0.0000099300000000,  0.0000008400000000 ]  - [  -0.0002200400000000,  0.0000065900000000,  0.0000396200000000 ]  - [   0.0002295800000000, -0.0000093200000000,  0.0000008900000000 ]  - [   0.0000777000000000,  0.0000408200000000,  0.0009498500000000 ]  - [  -0.0000108600000000,  0.0000394700000000,  0.0041453000000000 ]  - [  -0.0000086600000000, -0.0000096400000000,  0.0025739200000000 ]  - [  -0.0000096600000000, -0.0000098700000000,  0.0025316300000000 ]  - [  -0.0000008200000000,  0.0000035500000000,  0.0025524100000000 ]  - [  -0.0000006200000000,  0.0000039300000000,  0.0025523400000000 ]  - [   0.0000016600000000, -0.0000034900000000,  0.0025523200000000 ]  - [   0.0000018000000000, -0.0000038000000000,  0.0025524000000000 ]  - [  -0.0021733500000000,  0.0115642300000000,  0.0001038900000000 ]  - [  -0.0007635600000000,  0.0126032700000000, -0.0005439400000000 ]  - [  -0.0019017700000000,  0.0117986200000000,  0.0000318700000000 ]  - [  -0.0016808700000000,  0.0114658400000000, -0.0000053600000000 ]  - [  -0.0018528900000000,  0.0117233000000000, -0.0000343600000000 ]  - [  -0.0016261100000000,  0.0118210700000000,  0.0000319800000000 ]  - [  -0.0018036000000000,  0.0117669400000000, -0.0000197200000000 ]  - [  -0.0016909400000000,  0.0117691900000000,  0.0000173400000000 ]  - [  -0.0098764700000000, -0.0019757800000000, -0.0011617500000000 ]  - [  -0.0120965900000000, -0.0015082400000000, -0.0000757200000000 ]  - [  -0.0115864200000000, -0.0015940400000000, -0.0000274400000000 ]  - [  -0.0118804500000000, -0.0017800500000000, -0.0000075300000000 ]  - [  -0.0116870400000000, -0.0017952700000000, -0.0000268800000000 ]  - [  -0.0118531800000000, -0.0016858400000000,  0.0000222300000000 ]  - [  -0.0117224900000000, -0.0017600500000000,  0.0000060800000000 ]  - [  -0.0118100200000000, -0.0017392500000000,  0.0000030800000000 ]  - [   0.0001297900000000, -0.0000140100000000,  0.0025906600000000 ]  - [  -0.0001025400000000,  0.0000036800000000,  0.0025538500000000 ]  - [   0.0001292400000000, -0.0000141300000000,  0.0025160500000000 ]  - [  -0.0001021500000000,  0.0000036400000000,  0.0025515000000000 ]  - [   0.0004074200000000, -0.0001363100000000,  0.0024276900000000 ]  - [  -0.0001433300000000,  0.0000060700000000,  0.0025439500000000 ]  - [   0.0004064300000000, -0.0001363800000000,  0.0026786100000000 ]  - [  -0.0001434400000000,  0.0000053100000000,  0.0025629700000000 ]  - [   0.0027329400000000, -0.0109356100000000,  0.0005407200000000 ]  - [   0.0013135200000000, -0.0119738600000000, -0.0001030700000000 ]  - [   0.0018089900000000, -0.0120707000000000,  0.0000042300000000 ]  - [   0.0015842400000000, -0.0117405600000000, -0.0000312900000000 ]  - [   0.0018609000000000, -0.0117174900000000, -0.0000321300000000 ]  - [   0.0016348100000000, -0.0118148800000000,  0.0000341800000000 ]  - [   0.0017953000000000, -0.0117693400000000, -0.0000176500000000 ]  - [   0.0016841700000000, -0.0117719100000000,  0.0000193400000000 ]  - [   0.0115825300000000, -0.0012071100000000, -0.0008863100000000 ]  - [   0.0111716400000000, -0.0022822300000000,  0.0004599400000000 ]  - [   0.0117295200000000, -0.0018988000000000, -0.0000346300000000 ]  - [   0.0117378900000000, -0.0016282800000000,  0.0000344400000000 ]  - [   0.0118032900000000, -0.0017083800000000,  0.0000359800000000 ]  - [   0.0117379200000000, -0.0017706500000000, -0.0000382100000000 ]  - [   0.0117752300000000, -0.0017565300000000,  0.0000166600000000 ]  - [   0.0117586600000000, -0.0017423100000000, -0.0000175600000000 ]  - [  -0.0123663500000000,  0.0012028300000000, -0.0004640200000000 ]  - [  -0.0119615500000000,  0.0022799200000000,  0.0008853800000000 ]  - [  -0.0118001700000000,  0.0018595700000000, -0.0000346100000000 ]  - [  -0.0118094100000000,  0.0015879000000000,  0.0000350500000000 ]  - [  -0.0118000700000000,  0.0017162900000000,  0.0000383300000000 ]  - [  -0.0117353100000000,  0.0017787500000000, -0.0000364400000000 ]  - [  -0.0117793400000000,  0.0017457700000000,  0.0000175700000000 ]  - [  -0.0117630800000000,  0.0017312200000000, -0.0000169300000000 ]  - [  -0.0010223100000000, -0.0111270200000000,  0.0005451200000000 ]  - [  -0.0025517500000000, -0.0114141700000000,  0.0004568700000000 ]  - [  -0.0016485700000000, -0.0117448800000000, -0.0000079700000000 ]  - [  -0.0018435900000000, -0.0117860600000000,  0.0000168600000000 ]  - [  -0.0017027700000000, -0.0117808000000000,  0.0000329800000000 ]  - [  -0.0017964700000000, -0.0117412400000000, -0.0000342600000000 ]  - [  -0.0017106400000000, -0.0117866700000000,  0.0000043500000000 ]  - [  -0.0017658600000000, -0.0117651500000000, -0.0000093000000000 ]  - [  -0.0002166200000000,  0.0000146400000000, -0.0030624800000000 ]  - [  -0.0002174700000000,  0.0000159600000000, -0.0020428600000000 ]  - [  -0.0000088300000000, -0.0000056700000000, -0.0026432200000000 ]  - [  -0.0000087000000000, -0.0000062100000000, -0.0024617800000000 ]  - [  -0.0000221200000000,  0.0000073200000000, -0.0023663000000000 ]  - [  -0.0000229000000000,  0.0000074300000000, -0.0027393700000000 ]  - [  -0.0000005000000000, -0.0000048500000000, -0.0025038100000000 ]  - [  -0.0000010100000000, -0.0000049000000000, -0.0026014000000000 ]  - [   0.0009333600000000,  0.0121256100000000, -0.0004602700000000 ]  - [   0.0024474700000000,  0.0124003300000000, -0.0005183400000000 ]  - [   0.0016447300000000,  0.0117521100000000, -0.0000171200000000 ]  - [   0.0018382100000000,  0.0117932000000000,  0.0000089600000000 ]  - [   0.0016915200000000,  0.0117970500000000,  0.0000343100000000 ]  - [   0.0017847100000000,  0.0117579400000000, -0.0000335600000000 ]  - 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