# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/268ffa5e-702a-4ca6-be0d-f7a9c771afaf/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 LiZnSb / P6_3mc (186) / materials id 9919](https://mdr.nims.go.jp/datasets/908a6bcd-d51a-489d-9931-e3963194934e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P6_3mc"  number: 186  Hall_symbol: "P 6c -2c"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.399041429999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.199520710000000,     3.809681630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.091838470000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.325078930000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.825078930000000 ]    mass: 6.941000  - symbol: Zn # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.988490700000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.488490700000000 ]    mass: 65.380000  - symbol: Sb # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.105430370000000 ]    mass: 121.760000  - symbol: Sb # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.605430370000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.227322250975027,     0.131244562518309,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.262489125633314,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.141007159741471 ] # c*unit_cell:  lattice:  - [     4.399041430000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -2.199520710000000,     3.809681630000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.091838470000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.325078930000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.825078930000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.988490700000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.488490700000000 ]    mass: 65.380000    reduced_to: 4  - symbol: Sb # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.105430370000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.605430370000000 ]    mass: 121.760000    reduced_to: 6supercell:  lattice:  - [    13.197124289999998,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.598562129999999,    11.429044890000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.183676940000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.162539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.662539465000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.412539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.912539465000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Zn # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.494245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.994245350000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.244245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Zn # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.744245350000000 ]    mass: 65.380000    reduced_to: 55  - symbol: Sb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.052715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.552715185000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.302715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91  - symbol: Sb # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.802715185000000 ]    mass: 121.760000    reduced_to: 91born_effective_charge:- # 1 (Li)  - [  2.016651710000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.016651700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.519875990000000 ]- # 2 (Li)  - [  2.016651702500000, -0.000000004330127,  0.000000000000000 ]  - [ -0.000000004330127,  2.016651707500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.519875990000000 ]- # 3 (Zn)  - [  1.933301260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.933301260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.751205030000000 ]- # 4 (Zn)  - [  1.933301260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.933301260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.751205030000000 ]- # 5 (Sb)  - [ -3.949952970000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.949952970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.271081030000000 ]- # 6 (Sb)  - [ -3.949952970000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.949952970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.271081030000000 ]dielectric_constant:  - [ 27.221527280000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 27.221527280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 27.062418120000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0137157000000000,  0.0001499800000000,  0.0043132500000000 ]  - [   0.0005768100000000,  0.0000971400000000,  0.0043105400000000 ]  - [   0.0005767900000000, -0.0000773200000000,  0.0043469500000000 ]  - [  -0.0000598600000000, -0.0002816200000000,  0.0045109900000000 ]  - [  -0.0000444800000000,  0.0002678500000000,  0.0041453100000000 ]  - [   0.0001541900000000, -0.0000017900000000,  0.0043282200000000 ]  - [  -0.0000597100000000, -0.0004554000000000,  0.0044932500000000 ]  - [   0.0001524200000000, -0.0000004400000000,  0.0043287400000000 ]  - [  -0.0000421000000000,  0.0004471700000000,  0.0041644500000000 ]  - [  -0.0001002300000000, -0.0000001700000000,  0.0043292100000000 ]  - [   0.0000654800000000, -0.0000269200000000,  0.0043305700000000 ]  - [   0.0000671000000000,  0.0000455000000000,  0.0043259100000000 ]  - [  -0.0000655400000000, -0.0001129400000000,  0.0043402800000000 ]  - [  -0.0000493100000000,  0.0001000600000000,  0.0043163200000000 ]  - [   0.0001430300000000, -0.0000007600000000,  0.0043282800000000 ]  - [  -0.0000641100000000, -0.0000406500000000,  0.0043433000000000 ]  - 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