# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/546b34a7-2170-44f7-a91b-c9c31ea08cb3/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 KNaS / Pnma (62) / materials id 28383](https://mdr.nims.go.jp/datasets/5dcbb0dd-3ecf-4fed-988c-08e0b7c12d7b)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.754734530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.607586440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.331571139999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.985672410000000,  0.750000000000000,  0.182835900000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.014327590000000,  0.250000000000000,  0.817164100000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.485672410000000,  0.750000000000000,  0.317164100000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.514327590000000,  0.250000000000000,  0.682835900000000 ]    mass: 39.098300  - symbol: Na # 5    coordinates: [  0.854222940000000,  0.750000000000000,  0.574405390000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.145777060000000,  0.250000000000000,  0.425594610000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.354222940000000,  0.750000000000000,  0.925594610000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.645777060000000,  0.250000000000000,  0.074405390000000 ]    mass: 22.989769  - symbol: S  # 9    coordinates: [  0.718799180000000,  0.750000000000000,  0.893228000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.281200820000000,  0.250000000000000,  0.106772000000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.218799180000000,  0.750000000000000,  0.606772000000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.781200820000000,  0.250000000000000,  0.393228000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.128953479468755,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.217033367256806,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120025380951137 ] # c*unit_cell:  lattice:  - [     7.754734530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.607586440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.331571139999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.985672410000000,  0.750000000000000,  0.182835900000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.014327590000000,  0.250000000000000,  0.817164100000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.485672410000000,  0.750000000000000,  0.317164100000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.514327590000000,  0.250000000000000,  0.682835900000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.854222940000000,  0.750000000000000,  0.574405390000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.145777060000000,  0.250000000000000,  0.425594610000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.354222940000000,  0.750000000000000,  0.925594610000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.645777060000000,  0.250000000000000,  0.074405390000000 ]    mass: 22.989769    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.718799180000000,  0.750000000000000,  0.893228000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.281200820000000,  0.250000000000000,  0.106772000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.218799180000000,  0.750000000000000,  0.606772000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.781200820000000,  0.250000000000000,  0.393228000000000 ]    mass: 32.065000    reduced_to: 12supercell:  lattice:  - [    15.509469060000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.822759320000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.663142279999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.492836205000000,  0.250000000000000,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.992836205000000,  0.250000000000000,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.492836205000000,  0.583333333333333,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.992836205000000,  0.583333333333333,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.492836205000000,  0.916666666666667,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.992836205000000,  0.916666666666667,  0.091417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.492836205000000,  0.250000000000000,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.992836205000000,  0.250000000000000,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.492836205000000,  0.583333333333333,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.992836205000000,  0.583333333333333,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.492836205000000,  0.916666666666667,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.992836205000000,  0.916666666666667,  0.591417950000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.007163795000000,  0.083333333333333,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.507163795000000,  0.083333333333333,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 15    coordinates: [  0.007163795000000,  0.416666666666667,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 16    coordinates: [  0.507163795000000,  0.416666666666667,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 17    coordinates: [  0.007163795000000,  0.750000000000000,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 18    coordinates: [  0.507163795000000,  0.750000000000000,  0.408582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 19    coordinates: [  0.007163795000000,  0.083333333333333,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 20    coordinates: [  0.507163795000000,  0.083333333333333,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 21    coordinates: [  0.007163795000000,  0.416666666666667,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 22    coordinates: [  0.507163795000000,  0.416666666666667,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 23    coordinates: [  0.007163795000000,  0.750000000000000,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 24    coordinates: [  0.507163795000000,  0.750000000000000,  0.908582050000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 25    coordinates: [  0.242836205000000,  0.250000000000000,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.742836205000000,  0.250000000000000,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 27    coordinates: [  0.242836205000000,  0.583333333333333,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.742836205000000,  0.583333333333333,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 29    coordinates: [  0.242836205000000,  0.916666666666667,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.742836205000000,  0.916666666666667,  0.158582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 31    coordinates: [  0.242836205000000,  0.250000000000000,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.742836205000000,  0.250000000000000,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 33    coordinates: [  0.242836205000000,  0.583333333333333,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 34    coordinates: [  0.742836205000000,  0.583333333333333,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 35    coordinates: [  0.242836205000000,  0.916666666666667,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 36    coordinates: [  0.742836205000000,  0.916666666666667,  0.658582050000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 37    coordinates: [  0.257163795000000,  0.083333333333333,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.757163795000000,  0.083333333333333,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 39    coordinates: [  0.257163795000000,  0.416666666666667,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 40    coordinates: [  0.757163795000000,  0.416666666666667,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.257163795000000,  0.750000000000000,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.757163795000000,  0.750000000000000,  0.341417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 43    coordinates: [  0.257163795000000,  0.083333333333333,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 44    coordinates: [  0.757163795000000,  0.083333333333333,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 45    coordinates: [  0.257163795000000,  0.416666666666667,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.757163795000000,  0.416666666666667,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 47    coordinates: [  0.257163795000000,  0.750000000000000,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 48    coordinates: [  0.757163795000000,  0.750000000000000,  0.841417950000000 ]    mass: 39.098300    reduced_to: 37  - symbol: Na # 49    coordinates: [  0.427111470000000,  0.250000000000000,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.927111470000000,  0.250000000000000,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.427111470000000,  0.583333333333333,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 52    coordinates: [  0.927111470000000,  0.583333333333333,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 53    coordinates: [  0.427111470000000,  0.916666666666667,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.927111470000000,  0.916666666666667,  0.287202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 55    coordinates: [  0.427111470000000,  0.250000000000000,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 56    coordinates: [  0.927111470000000,  0.250000000000000,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 57    coordinates: [  0.427111470000000,  0.583333333333333,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 58    coordinates: [  0.927111470000000,  0.583333333333333,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 59    coordinates: [  0.427111470000000,  0.916666666666667,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 60    coordinates: [  0.927111470000000,  0.916666666666667,  0.787202695000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 61    coordinates: [  0.072888530000000,  0.083333333333333,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.572888530000000,  0.083333333333333,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.072888530000000,  0.416666666666667,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 64    coordinates: [  0.572888530000000,  0.416666666666667,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 65    coordinates: [  0.072888530000000,  0.750000000000000,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 66    coordinates: [  0.572888530000000,  0.750000000000000,  0.212797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 67    coordinates: [  0.072888530000000,  0.083333333333333,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 68    coordinates: [  0.572888530000000,  0.083333333333333,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 69    coordinates: [  0.072888530000000,  0.416666666666667,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 70    coordinates: [  0.572888530000000,  0.416666666666667,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 71    coordinates: [  0.072888530000000,  0.750000000000000,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 72    coordinates: [  0.572888530000000,  0.750000000000000,  0.712797305000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 73    coordinates: [  0.177111470000000,  0.250000000000000,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 74    coordinates: [  0.677111470000000,  0.250000000000000,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 75    coordinates: [  0.177111470000000,  0.583333333333333,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 76    coordinates: [  0.677111470000000,  0.583333333333333,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 77    coordinates: [  0.177111470000000,  0.916666666666667,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 78    coordinates: [  0.677111470000000,  0.916666666666667,  0.462797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 79    coordinates: [  0.177111470000000,  0.250000000000000,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 80    coordinates: [  0.677111470000000,  0.250000000000000,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 81    coordinates: [  0.177111470000000,  0.583333333333333,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 82    coordinates: [  0.677111470000000,  0.583333333333333,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 83    coordinates: [  0.177111470000000,  0.916666666666667,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 84    coordinates: [  0.677111470000000,  0.916666666666667,  0.962797305000000 ]    mass: 22.989769    reduced_to: 73  - symbol: Na # 85    coordinates: [  0.322888530000000,  0.083333333333333,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 86    coordinates: [  0.822888530000000,  0.083333333333333,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 87    coordinates: [  0.322888530000000,  0.416666666666667,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 88    coordinates: [  0.822888530000000,  0.416666666666667,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 89    coordinates: [  0.322888530000000,  0.750000000000000,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 90    coordinates: [  0.822888530000000,  0.750000000000000,  0.037202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 91    coordinates: [  0.322888530000000,  0.083333333333333,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 92    coordinates: [  0.822888530000000,  0.083333333333333,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 93    coordinates: [  0.322888530000000,  0.416666666666667,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 94    coordinates: [  0.822888530000000,  0.416666666666667,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 95    coordinates: [  0.322888530000000,  0.750000000000000,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: Na # 96    coordinates: [  0.822888530000000,  0.750000000000000,  0.537202695000000 ]    mass: 22.989769    reduced_to: 85  - symbol: S  # 97    coordinates: [  0.359399590000000,  0.250000000000000,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.859399590000000,  0.250000000000000,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.359399590000000,  0.583333333333333,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.859399590000000,  0.583333333333333,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.359399590000000,  0.916666666666667,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 102    coordinates: [  0.859399590000000,  0.916666666666667,  0.446614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 103    coordinates: [  0.359399590000000,  0.250000000000000,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 104    coordinates: [  0.859399590000000,  0.250000000000000,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 105    coordinates: [  0.359399590000000,  0.583333333333333,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 106    coordinates: [  0.859399590000000,  0.583333333333333,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 107    coordinates: [  0.359399590000000,  0.916666666666667,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 108    coordinates: [  0.859399590000000,  0.916666666666667,  0.946614000000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 109    coordinates: [  0.140600410000000,  0.083333333333333,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 110    coordinates: [  0.640600410000000,  0.083333333333333,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 111    coordinates: [  0.140600410000000,  0.416666666666667,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 112    coordinates: [  0.640600410000000,  0.416666666666667,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 113    coordinates: [  0.140600410000000,  0.750000000000000,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 114    coordinates: [  0.640600410000000,  0.750000000000000,  0.053386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 115    coordinates: [  0.140600410000000,  0.083333333333333,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 116    coordinates: [  0.640600410000000,  0.083333333333333,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 117    coordinates: [  0.140600410000000,  0.416666666666667,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 118    coordinates: [  0.640600410000000,  0.416666666666667,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 119    coordinates: [  0.140600410000000,  0.750000000000000,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 120    coordinates: [  0.640600410000000,  0.750000000000000,  0.553386000000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 121    coordinates: [  0.109399590000000,  0.250000000000000,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 122    coordinates: [  0.609399590000000,  0.250000000000000,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 123    coordinates: [  0.109399590000000,  0.583333333333333,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 124    coordinates: [  0.609399590000000,  0.583333333333333,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 125    coordinates: [  0.109399590000000,  0.916666666666667,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 126    coordinates: [  0.609399590000000,  0.916666666666667,  0.303386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 127    coordinates: [  0.109399590000000,  0.250000000000000,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 128    coordinates: [  0.609399590000000,  0.250000000000000,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 129    coordinates: [  0.109399590000000,  0.583333333333333,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 130    coordinates: [  0.609399590000000,  0.583333333333333,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 131    coordinates: [  0.109399590000000,  0.916666666666667,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 132    coordinates: [  0.609399590000000,  0.916666666666667,  0.803386000000000 ]    mass: 32.065000    reduced_to: 121  - symbol: S  # 133    coordinates: [  0.390600410000000,  0.083333333333333,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 134    coordinates: [  0.890600410000000,  0.083333333333333,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 135    coordinates: [  0.390600410000000,  0.416666666666667,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 136    coordinates: [  0.890600410000000,  0.416666666666667,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 137    coordinates: [  0.390600410000000,  0.750000000000000,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 138    coordinates: [  0.890600410000000,  0.750000000000000,  0.196614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 139    coordinates: [  0.390600410000000,  0.083333333333333,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 140    coordinates: [  0.890600410000000,  0.083333333333333,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 141    coordinates: [  0.390600410000000,  0.416666666666667,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 142    coordinates: [  0.890600410000000,  0.416666666666667,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 143    coordinates: [  0.390600410000000,  0.750000000000000,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133  - symbol: S  # 144    coordinates: [  0.890600410000000,  0.750000000000000,  0.696614000000000 ]    mass: 32.065000    reduced_to: 133born_effective_charge:- # 1 (K)  - [  1.099208250000000,  0.000000000000000,  0.000667580000000 ]  - [  0.000000000000000,  1.090512830000000,  0.000000000000000 ]  - [ -0.023980900000000,  0.000000000000000,  1.060543250000000 ]- # 2 (K)  - [  1.099208250000000,  0.000000000000000,  0.000667580000000 ]  - [  0.000000000000000,  1.090512830000000,  0.000000000000000 ]  - [ -0.023980900000000,  0.000000000000000,  1.060543250000000 ]- # 3 (K)  - [  1.099208250000000,  0.000000000000000, -0.000667580000000 ]  - [  0.000000000000000,  1.090512830000000,  0.000000000000000 ]  - [  0.023980900000000,  0.000000000000000,  1.060543250000000 ]- # 4 (K)  - [  1.099208250000000,  0.000000000000000, -0.000667580000000 ]  - [  0.000000000000000,  1.090512830000000,  0.000000000000000 ]  - [  0.023980900000000,  0.000000000000000,  1.060543250000000 ]- # 5 (Na)  - [  0.944842250000000,  0.000000000000000, -0.040964830000000 ]  - [  0.000000000000000,  0.984103190000000,  0.000000000000000 ]  - [ -0.024367800000000,  0.000000000000000,  0.998255640000000 ]- # 6 (Na)  - [  0.944842250000000,  0.000000000000000, -0.040964830000000 ]  - [  0.000000000000000,  0.984103190000000,  0.000000000000000 ]  - [ -0.024367800000000,  0.000000000000000,  0.998255640000000 ]- # 7 (Na)  - [  0.944842250000000,  0.000000000000000,  0.040964830000000 ]  - [  0.000000000000000,  0.984103190000000,  0.000000000000000 ]  - [  0.024367800000000,  0.000000000000000,  0.998255640000000 ]- # 8 (Na)  - [  0.944842250000000,  0.000000000000000,  0.040964830000000 ]  - [  0.000000000000000,  0.984103190000000,  0.000000000000000 ]  - [  0.024367800000000,  0.000000000000000,  0.998255640000000 ]- # 9 (S)  - [ -2.044050490000000,  0.000000000000000,  0.033031930000000 ]  - [  0.000000000000000, -2.074616020000000,  0.000000000000000 ]  - [  0.078532200000000,  0.000000000000000, -2.058798890000000 ]- # 10 (S)  - [ -2.044050490000000,  0.000000000000000,  0.033031930000000 ]  - [  0.000000000000000, -2.074616020000000,  0.000000000000000 ]  - [  0.078532200000000,  0.000000000000000, -2.058798890000000 ]- # 11 (S)  - [ -2.044050490000000,  0.000000000000000, -0.033031930000000 ]  - [  0.000000000000000, -2.074616020000000,  0.000000000000000 ]  - [ -0.078532200000000,  0.000000000000000, -2.058798890000000 ]- # 12 (S)  - [ -2.044050490000000,  0.000000000000000, -0.033031930000000 ]  - [  0.000000000000000, -2.074616020000000,  0.000000000000000 ]  - [ -0.078532200000000,  0.000000000000000, -2.058798890000000 ]dielectric_constant:  - [  3.712780120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.748393370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.776075530000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[   0.0003819200000000, -0.0001453700000000, -0.0004767800000000 ]  - [   0.0012196300000000,  0.0000000000000000, -0.0003453300000000 ]  - [   0.0007335800000000,  0.0000000000000000, -0.0003826800000000 ]  - [   0.0011996900000000, -0.0001227100000000, -0.0005055600000000 ]  - [   0.0008109200000000,  0.0000133000000000, -0.0002268600000000 ]  - [   0.0011996900000000,  0.0001227100000000, -0.0005055600000000 ]  - [   0.0008109200000000, -0.0000133000000000, -0.0002268600000000 ]  - [   0.0011153600000000,  0.0000000000000000, -0.0003144900000000 ]  - [   0.0008694100000000,  0.0000000000000000, -0.0002492600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0205671300000000,  0.0000000000000000,  0.0025098000000000 ]  - [  -0.0001073300000000,  0.0000000000000000,  0.0013762400000000 ]  - [   0.0009881000000000,  0.0000016200000000,  0.0011794400000000 ]  - [   0.0000249000000000,  0.0000158100000000,  0.0013866500000000 ]  - 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