# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4cd8e9e8-069d-40e4-bed7-3c64d5f350ae/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 Li2AgF3 / P-3m1 (164) / materials id 754466](https://mdr.nims.go.jp/datasets/27e48f9f-fa9a-4d1b-b2d0-45350b1c0724)

## 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: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.896615600000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.448307800000000,     2.508542690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.107430989999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.641667490000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.358332510000000 ]    mass: 6.941000  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: F  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.223148680000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.776851320000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.345230482083988,     0.199318912129018,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.398637824258036,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.123343633912325 ] # c*unit_cell:  lattice:  - [     2.896615600000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.448307800000000,     2.508542690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.107430989999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.641667490000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.358332510000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.223148680000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.776851320000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6supercell:  lattice:  - [     8.689846800000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.344923400000000,     7.525628070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.214861979999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.320833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.820833745000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.179166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Li # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.679166255000000 ]    mass: 6.941000    reduced_to: 19  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: F  # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.111574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.611574340000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.388425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.888425660000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 18.998403    reduced_to: 91born_effective_charge:- # 1 (Li)  - [  1.067040770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.067040770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.332070830000000 ]- # 2 (Li)  - [  1.067040770000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.067040770000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.332070830000000 ]- # 3 (Ag)  - [  1.199485120000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.199485120000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.222950040000000 ]- # 4 (F)  - [ -1.132216430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.132216430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.243619840000000 ]- # 5 (F)  - [ -1.132216430000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.132216430000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.243619840000000 ]- # 6 (F)  - [ -1.069133810000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.069133810000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.399852020000000 ]dielectric_constant:  - [  3.341417710000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.341417710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.861234560000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0357274300000000,  0.0000537200000000,  0.0000003200000000 ]  - [   0.0070723900000000, -0.0002541400000000,  0.0005332500000000 ]  - [   0.0069808300000000,  0.0002524300000000, -0.0004914600000000 ]  - [   0.0000876800000000, -0.0042557000000000, -0.0010135000000000 ]  - [   0.0000700400000000,  0.0042701400000000,  0.0010491400000000 ]  - [   0.0010456300000000,  0.0000031600000000,  0.0000149600000000 ]  - [   0.0000697500000000, -0.0037639600000000, -0.0005054800000000 ]  - [   0.0010453600000000, -0.0000034400000000,  0.0000189600000000 ]  - [   0.0000875500000000,  0.0037484400000000,  0.0005368300000000 ]  - [  -0.0000363200000000, -0.0000002900000000,  0.0000173400000000 ]  - [   0.0000186800000000, -0.0000001600000000,  0.0000266900000000 ]  - [   0.0000188100000000, -0.0000000100000000,  0.0000085100000000 ]  - [  -0.0000086900000000, -0.0000158800000000,  0.0000297600000000 ]  - [  -0.0000088900000000,  0.0000158300000000,  0.0000061200000000 ]  - [   0.0000183700000000,  0.0000002300000000,  0.0000179700000000 ]  - [  -0.0000090100000000, -0.0000158100000000,  0.0000356900000000 ]  - 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