# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40e979e1-5b92-42d8-83ec-2167ec69f849/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 K2NaInP2 / Ibam (72) / materials id 21511](https://mdr.nims.go.jp/datasets/b5d43b93-16c4-4488-87b7-7ac631d82966)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.296147645000000,     7.445535455000000,     3.292171520000000 ] # a  - [     3.296147645000000,    -7.445535455000000,     3.292171520000000 ] # b  - [     3.296147645000000,     7.445535455000000,    -3.292171520000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: P  # 3    coordinates: [  0.900392080000000,  0.284946160000000,  0.185338240000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.099607920000000,  0.715053840000000,  0.814661760000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.599607920000000,  0.784946160000000,  0.384554080000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.400392080000000,  0.215053840000000,  0.615445920000000 ]    mass: 30.973762  - symbol: K  # 7    coordinates: [  0.676916860000000,  0.260783380000000,  0.937700240000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.323083140000000,  0.739216620000000,  0.062299760000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.823083140000000,  0.760783380000000,  0.583866520000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.176916860000000,  0.239216620000000,  0.416133480000000 ]    mass: 39.098300  - symbol: In # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.067154337390769,     0.151875440560278 ] # a*  - [     0.151692234041294,     0.000000000000000,     0.151875440560278 ] # b*  - [     0.151692234041294,     0.067154337390769,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.592295290000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.891070910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.584343040000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: P  # 5    coordinates: [  0.784946160000000,  0.400392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.715053840000000,  0.099607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.284946160000000,  0.099607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.215053840000000,  0.400392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.284946160000000,  0.900392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 10    coordinates: [  0.215053840000000,  0.599607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 11    coordinates: [  0.784946160000000,  0.599607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 12    coordinates: [  0.715053840000000,  0.900392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 8  - symbol: K  # 13    coordinates: [  0.760783380000000,  0.176916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.739216620000000,  0.323083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.260783380000000,  0.323083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.239216620000000,  0.176916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.260783380000000,  0.676916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 18    coordinates: [  0.239216620000000,  0.823083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 19    coordinates: [  0.760783380000000,  0.823083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 20    coordinates: [  0.739216620000000,  0.676916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: In # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 22supercell:  lattice:  - [    19.776885870000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.891070910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.168686080000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.333333333333333,  0.000000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.666666666666667,  0.000000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.333333333333333,  0.000000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 9    coordinates: [  0.666666666666667,  0.000000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.166666666666667,  0.500000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.833333333333333,  0.500000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.166666666666667,  0.500000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 21    coordinates: [  0.833333333333333,  0.500000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: P  # 25    coordinates: [  0.261648720000000,  0.400392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.594982053333333,  0.400392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.928315386666667,  0.400392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 28    coordinates: [  0.261648720000000,  0.400392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 29    coordinates: [  0.594982053333333,  0.400392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.928315386666667,  0.400392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.238351280000000,  0.099607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.571684613333333,  0.099607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.905017946666667,  0.099607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 34    coordinates: [  0.238351280000000,  0.099607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 35    coordinates: [  0.571684613333333,  0.099607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 36    coordinates: [  0.905017946666667,  0.099607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 37    coordinates: [  0.094982053333333,  0.099607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.428315386666667,  0.099607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.761648720000000,  0.099607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 40    coordinates: [  0.094982053333333,  0.099607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 41    coordinates: [  0.428315386666667,  0.099607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.761648720000000,  0.099607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 43    coordinates: [  0.071684613333333,  0.400392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.405017946666667,  0.400392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.738351280000000,  0.400392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 46    coordinates: [  0.071684613333333,  0.400392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 47    coordinates: [  0.405017946666667,  0.400392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 48    coordinates: [  0.738351280000000,  0.400392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 49    coordinates: [  0.094982053333333,  0.900392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 50    coordinates: [  0.428315386666667,  0.900392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 51    coordinates: [  0.761648720000000,  0.900392080000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 52    coordinates: [  0.094982053333333,  0.900392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 53    coordinates: [  0.428315386666667,  0.900392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 54    coordinates: [  0.761648720000000,  0.900392080000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 55    coordinates: [  0.071684613333333,  0.599607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 56    coordinates: [  0.405017946666667,  0.599607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 57    coordinates: [  0.738351280000000,  0.599607920000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 58    coordinates: [  0.071684613333333,  0.599607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 59    coordinates: [  0.405017946666667,  0.599607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 60    coordinates: [  0.738351280000000,  0.599607920000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 61    coordinates: [  0.261648720000000,  0.599607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 62    coordinates: [  0.594982053333333,  0.599607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 63    coordinates: [  0.928315386666667,  0.599607920000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 64    coordinates: [  0.261648720000000,  0.599607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 65    coordinates: [  0.594982053333333,  0.599607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 66    coordinates: [  0.928315386666667,  0.599607920000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 67    coordinates: [  0.238351280000000,  0.900392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 68    coordinates: [  0.571684613333333,  0.900392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 69    coordinates: [  0.905017946666667,  0.900392080000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 70    coordinates: [  0.238351280000000,  0.900392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 71    coordinates: [  0.571684613333333,  0.900392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 72    coordinates: [  0.905017946666667,  0.900392080000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 43  - symbol: K  # 73    coordinates: [  0.253594460000000,  0.176916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.586927793333333,  0.176916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.920261126666667,  0.176916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.253594460000000,  0.176916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.586927793333333,  0.176916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.920261126666667,  0.176916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 79    coordinates: [  0.246405540000000,  0.323083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 80    coordinates: [  0.579738873333333,  0.323083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 81    coordinates: [  0.913072206666667,  0.323083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 82    coordinates: [  0.246405540000000,  0.323083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 83    coordinates: [  0.579738873333333,  0.323083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 84    coordinates: [  0.913072206666667,  0.323083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 85    coordinates: [  0.086927793333333,  0.323083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 86    coordinates: [  0.420261126666667,  0.323083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 87    coordinates: [  0.753594460000000,  0.323083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 88    coordinates: [  0.086927793333333,  0.323083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 89    coordinates: [  0.420261126666667,  0.323083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 90    coordinates: [  0.753594460000000,  0.323083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 91    coordinates: [  0.079738873333333,  0.176916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 92    coordinates: [  0.413072206666667,  0.176916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 93    coordinates: [  0.746405540000000,  0.176916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 94    coordinates: [  0.079738873333333,  0.176916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 95    coordinates: [  0.413072206666667,  0.176916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 96    coordinates: [  0.746405540000000,  0.176916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 97    coordinates: [  0.086927793333333,  0.676916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 98    coordinates: [  0.420261126666667,  0.676916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 99    coordinates: [  0.753594460000000,  0.676916860000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 100    coordinates: [  0.086927793333333,  0.676916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 101    coordinates: [  0.420261126666667,  0.676916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 102    coordinates: [  0.753594460000000,  0.676916860000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 103    coordinates: [  0.079738873333333,  0.823083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 104    coordinates: [  0.413072206666667,  0.823083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 105    coordinates: [  0.746405540000000,  0.823083140000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 106    coordinates: [  0.079738873333333,  0.823083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 107    coordinates: [  0.413072206666667,  0.823083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 108    coordinates: [  0.746405540000000,  0.823083140000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 109    coordinates: [  0.253594460000000,  0.823083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 110    coordinates: [  0.586927793333333,  0.823083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 111    coordinates: [  0.920261126666667,  0.823083140000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 112    coordinates: [  0.253594460000000,  0.823083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 113    coordinates: [  0.586927793333333,  0.823083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 114    coordinates: [  0.920261126666667,  0.823083140000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 85  - symbol: K  # 115    coordinates: [  0.246405540000000,  0.676916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 116    coordinates: [  0.579738873333333,  0.676916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 117    coordinates: [  0.913072206666667,  0.676916860000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 118    coordinates: [  0.246405540000000,  0.676916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 119    coordinates: [  0.579738873333333,  0.676916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: K  # 120    coordinates: [  0.913072206666667,  0.676916860000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 91  - symbol: In # 121    coordinates: [  0.166666666666667,  0.000000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 122    coordinates: [  0.500000000000000,  0.000000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 123    coordinates: [  0.833333333333333,  0.000000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 124    coordinates: [  0.166666666666667,  0.000000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 125    coordinates: [  0.500000000000000,  0.000000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 126    coordinates: [  0.833333333333333,  0.000000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 127    coordinates: [  0.166666666666667,  0.000000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 128    coordinates: [  0.500000000000000,  0.000000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 129    coordinates: [  0.833333333333333,  0.000000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 130    coordinates: [  0.166666666666667,  0.000000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 131    coordinates: [  0.500000000000000,  0.000000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 132    coordinates: [  0.833333333333333,  0.000000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 133    coordinates: [  0.000000000000000,  0.500000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 134    coordinates: [  0.333333333333333,  0.500000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 135    coordinates: [  0.666666666666667,  0.500000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 136    coordinates: [  0.000000000000000,  0.500000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 137    coordinates: [  0.333333333333333,  0.500000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 138    coordinates: [  0.666666666666667,  0.500000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 139    coordinates: [  0.000000000000000,  0.500000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 140    coordinates: [  0.333333333333333,  0.500000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 141    coordinates: [  0.666666666666667,  0.500000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 142    coordinates: [  0.000000000000000,  0.500000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 143    coordinates: [  0.333333333333333,  0.500000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 144    coordinates: [  0.666666666666667,  0.500000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 127born_effective_charge:- # 1 (Na)  - [  1.364420990000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.252658620000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.875232590000000 ]- # 2 (Na)  - [  1.364420990000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.252658620000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.875232590000000 ]- # 3 (P)  - [ -2.516386910000000, -0.696428810000000, -0.000000000000000 ]  - [ -0.516410630000000, -2.028294110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.334517660000000 ]- # 4 (P)  - [ -2.516386910000000, -0.696428810000000, -0.000000000000000 ]  - [ -0.516410630000000, -2.028294110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.334517660000000 ]- # 5 (P)  - [ -2.516386910000000,  0.696428810000000,  0.000000000000000 ]  - [  0.516410630000000, -2.028294110000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -3.334517660000000 ]- # 6 (P)  - [ -2.516386910000000,  0.696428810000000,  0.000000000000000 ]  - [  0.516410630000000, -2.028294110000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -3.334517660000000 ]- # 7 (K)  - [  1.053029260000000,  0.262442250000000,  0.000000000000000 ]  - [  0.069566410000000,  1.383023750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.130617750000000 ]- # 8 (K)  - [  1.053029260000000,  0.262442250000000,  0.000000000000000 ]  - [  0.069566410000000,  1.383023750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.130617750000000 ]- # 9 (K)  - [  1.053029260000000, -0.262442250000000, -0.000000000000000 ]  - [ -0.069566410000000,  1.383023750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.130617750000000 ]- # 10 (K)  - [  1.053029260000000, -0.262442250000000, -0.000000000000000 ]  - [ -0.069566410000000,  1.383023750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.130617750000000 ]- # 11 (In)  - [  1.562294300000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.037882090000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.532567240000000 ]- # 12 (In)  - [  1.562294300000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.037882090000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.532567240000000 ]dielectric_constant:  - [  8.372441380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  6.528643240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.278566919999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0331343400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002261900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002253600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003415600000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0006856000000000, -0.0002609800000000,  0.0000079500000000 ]  - [   0.0004766700000000, -0.0005526100000000, -0.0000301700000000 ]  - [   0.0006395900000000, -0.0001513100000000,  0.0000291700000000 ]  - [   0.0006733400000000, -0.0002657300000000, -0.0000077500000000 ]  - [   0.0005063500000000, -0.0003510100000000,  0.0000124700000000 ]  - [  -0.0007266300000000,  0.0000228500000000, -0.0000301900000000 ]  - [  -0.0005182200000000, -0.0002687600000000,  0.0000080300000000 ]  - [  -0.0005836800000000, -0.0004079900000000, -0.0000209900000000 ]  - [  -0.0006976000000000, -0.0001784500000000,  0.0000122000000000 ]  - [  -0.0005303600000000, -0.0002639300000000, -0.0000078100000000 ]  - [  -0.0005647600000000, -0.0003789400000000,  0.0000293600000000 ]  - [   0.0006940400000000,  0.0022183400000000, -0.0012211200000000 ]  - [   0.0007523400000000,  0.0002630600000000,  0.0000051100000000 ]  - [   0.0009174300000000,  0.0001130900000000,  0.0000424800000000 ]  - [   0.0003856000000000,  0.0003794500000000,  0.0002408000000000 ]  - [   0.0007147900000000,  0.0002687300000000, -0.0000062800000000 ]  - [   0.0006732400000000,  0.0001704600000000, -0.0000388200000000 ]  - [  -0.0007266300000000, -0.0000228500000000,  0.0000301900000000 ]  - [  -0.0005182200000000,  0.0002687600000000, -0.0000080300000000 ]  - [  -0.0005836800000000,  0.0004079900000000,  0.0000209900000000 ]  - [  -0.0006976000000000,  0.0001784500000000, -0.0000122000000000 ]  - [  -0.0005303600000000,  0.0002639300000000,  0.0000078100000000 ]  - [  -0.0005647600000000,  0.0003789400000000, -0.0000293600000000 ]  - [   0.0006940400000000, -0.0022183400000000,  0.0012211200000000 ]  - [   0.0007523400000000, -0.0002630600000000, -0.0000051100000000 ]  - [   0.0009174300000000, -0.0001130900000000, -0.0000424800000000 ]  - [   0.0003856000000000, -0.0003794500000000, -0.0002408000000000 ]  - [   0.0007147900000000, -0.0002687300000000,  0.0000062800000000 ]  - [   0.0006732400000000, -0.0001704600000000,  0.0000388200000000 ]  - [  -0.0002855000000000, -0.0004175700000000, -0.0000438700000000 ]  - 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