# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/584e8abf-8b02-42a8-9d1e-760ab477f60d/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 Li6Br3N / C2/m (12) / materials id 34326](https://mdr.nims.go.jp/datasets/5da4cc6f-39cc-44f3-ad47-a28826937239)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.142656545000000,    -3.914794780000000,     0.029800220000000 ] # a  - [     4.142656545000000,     3.914794780000000,     0.029800220000000 ] # b  - [    -3.731881230000000,     0.000000000000000,     5.526615210000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.236300330000000,  0.763699670000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.763699670000000,  0.236300330000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Li # 4    coordinates: [  0.145132420000000,  0.145132420000000,  0.854896550000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.033878120000000,  0.676438540000000,  0.775318440000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.323561460000000,  0.966121880000000,  0.224681560000000 ]    mass: 6.941000  - symbol: Li # 7    coordinates: [  0.676438540000000,  0.033878120000000,  0.775318440000000 ]    mass: 6.941000  - symbol: Li # 8    coordinates: [  0.966121880000000,  0.323561460000000,  0.224681560000000 ]    mass: 6.941000  - symbol: Li # 9    coordinates: [  0.854867580000000,  0.854867580000000,  0.145103450000000 ]    mass: 6.941000  - symbol: N  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [     0.120112059885107,    -0.127720615791768,     0.081106414097874 ] # a*  - [     0.120112059885107,     0.127720615791768,     0.081106414097874 ] # b*  - [    -0.001295319349447,     0.000000000000000,     0.180067904896340 ] # c*unit_cell:  lattice:  - [     8.285313090000001,     0.000000000000000,     0.059600440000000 ] # a  - [     0.000000000000000,     7.829589560000000,     0.000000000000000 ] # b  - [    -3.731881230000000,     0.000000000000000,     5.526615210000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.000000000000000,  0.763699670000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.236300330000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.263699670000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 6    coordinates: [  0.500000000000000,  0.736300330000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Li # 7    coordinates: [  0.645132420000000,  0.500000000000000,  0.854896550000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 8    coordinates: [  0.855158330000000,  0.821280210000000,  0.775318440000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 9    coordinates: [  0.144841670000000,  0.821280210000000,  0.224681560000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.855158330000000,  0.178719790000000,  0.775318440000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 11    coordinates: [  0.144841670000000,  0.178719790000000,  0.224681560000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.354867580000000,  0.500000000000000,  0.145103450000000 ]    mass: 6.941000    reduced_to: 12  - symbol: Li # 13    coordinates: [  0.145132420000000,  0.000000000000000,  0.854896550000000 ]    mass: 6.941000    reduced_to: 7  - symbol: Li # 14    coordinates: [  0.355158330000000,  0.321280210000000,  0.775318440000000 ]    mass: 6.941000    reduced_to: 8  - symbol: Li # 15    coordinates: [  0.644841670000000,  0.321280210000000,  0.224681560000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.355158330000000,  0.678719790000000,  0.775318440000000 ]    mass: 6.941000    reduced_to: 10  - symbol: Li # 17    coordinates: [  0.644841670000000,  0.678719790000000,  0.224681560000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 18    coordinates: [  0.854867580000000,  0.000000000000000,  0.145103450000000 ]    mass: 6.941000    reduced_to: 12  - symbol: N  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 19  - symbol: N  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 19supercell:  lattice:  - [     8.285313090000001,     0.000000000000000,     0.059600440000000 ] # a  - [     0.000000000000000,    15.659179119999999,     0.000000000000000 ] # b  - [    -7.463762460000000,     0.000000000000000,    11.053230420000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.000000000000000,  0.381849835000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.000000000000000,  0.881849835000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.381849835000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.881849835000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.118150165000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.618150165000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.118150165000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.000000000000000,  0.618150165000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.131849835000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.500000000000000,  0.631849835000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.131849835000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.631849835000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.368150165000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.868150165000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.368150165000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.868150165000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Li # 25    coordinates: [  0.645132420000000,  0.250000000000000,  0.427448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.645132420000000,  0.750000000000000,  0.427448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 27    coordinates: [  0.645132420000000,  0.250000000000000,  0.927448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 28    coordinates: [  0.645132420000000,  0.750000000000000,  0.927448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 29    coordinates: [  0.855158330000000,  0.410640105000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 30    coordinates: [  0.855158330000000,  0.910640105000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 31    coordinates: [  0.855158330000000,  0.410640105000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 32    coordinates: [  0.855158330000000,  0.910640105000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 33    coordinates: [  0.144841670000000,  0.410640105000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 34    coordinates: [  0.144841670000000,  0.910640105000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 35    coordinates: [  0.144841670000000,  0.410640105000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 36    coordinates: [  0.144841670000000,  0.910640105000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 37    coordinates: [  0.855158330000000,  0.089359895000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 38    coordinates: [  0.855158330000000,  0.589359895000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 39    coordinates: [  0.855158330000000,  0.089359895000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 40    coordinates: [  0.855158330000000,  0.589359895000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 41    coordinates: [  0.144841670000000,  0.089359895000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 42    coordinates: [  0.144841670000000,  0.589359895000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 43    coordinates: [  0.144841670000000,  0.089359895000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 44    coordinates: [  0.144841670000000,  0.589359895000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 45    coordinates: [  0.354867580000000,  0.250000000000000,  0.072551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 46    coordinates: [  0.354867580000000,  0.750000000000000,  0.072551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 47    coordinates: [  0.354867580000000,  0.250000000000000,  0.572551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 48    coordinates: [  0.354867580000000,  0.750000000000000,  0.572551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 49    coordinates: [  0.145132420000000,  0.000000000000000,  0.427448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 50    coordinates: [  0.145132420000000,  0.500000000000000,  0.427448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 51    coordinates: [  0.145132420000000,  0.000000000000000,  0.927448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 52    coordinates: [  0.145132420000000,  0.500000000000000,  0.927448275000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 53    coordinates: [  0.355158330000000,  0.160640105000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 54    coordinates: [  0.355158330000000,  0.660640105000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 55    coordinates: [  0.355158330000000,  0.160640105000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 56    coordinates: [  0.355158330000000,  0.660640105000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 29  - symbol: Li # 57    coordinates: [  0.644841670000000,  0.160640105000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 58    coordinates: [  0.644841670000000,  0.660640105000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 59    coordinates: [  0.644841670000000,  0.160640105000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 60    coordinates: [  0.644841670000000,  0.660640105000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 33  - symbol: Li # 61    coordinates: [  0.355158330000000,  0.339359895000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 62    coordinates: [  0.355158330000000,  0.839359895000000,  0.387659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 63    coordinates: [  0.355158330000000,  0.339359895000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 64    coordinates: [  0.355158330000000,  0.839359895000000,  0.887659220000000 ]    mass: 6.941000    reduced_to: 37  - symbol: Li # 65    coordinates: [  0.644841670000000,  0.339359895000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 66    coordinates: [  0.644841670000000,  0.839359895000000,  0.112340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 67    coordinates: [  0.644841670000000,  0.339359895000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 68    coordinates: [  0.644841670000000,  0.839359895000000,  0.612340780000000 ]    mass: 6.941000    reduced_to: 41  - symbol: Li # 69    coordinates: [  0.854867580000000,  0.000000000000000,  0.072551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 70    coordinates: [  0.854867580000000,  0.500000000000000,  0.072551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 71    coordinates: [  0.854867580000000,  0.000000000000000,  0.572551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: Li # 72    coordinates: [  0.854867580000000,  0.500000000000000,  0.572551725000000 ]    mass: 6.941000    reduced_to: 45  - symbol: N  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 74    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 75    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 77    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 78    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 79    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 73  - symbol: N  # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 73born_effective_charge:- # 1 (Br)  - [ -1.348230420000000,  0.000000000000000, -0.041206910000000 ]  - [ -0.000000000000000, -0.824665870000000, -0.000000000000000 ]  - [  0.002594190000000,  0.000000000000000, -1.259767470000000 ]- # 2 (Br)  - [ -1.197749680000000, -0.000000000000000, -0.258488020000000 ]  - [  0.000000000000000, -1.525804260000000, -0.000000000000000 ]  - [ -0.346500250000000,  0.000000000000000, -0.971977700000000 ]- # 3 (Br)  - [ -1.348230420000000,  0.000000000000000, -0.041206910000000 ]  - [ -0.000000000000000, -0.824665870000000, -0.000000000000000 ]  - [  0.002594190000000,  0.000000000000000, -1.259767470000000 ]- # 4 (Li)  - [  1.040984110000000, -0.000000000000000, -0.005360710000000 ]  - [  0.000000000000000,  0.830338370000000, -0.000000000000000 ]  - [  0.009136330000000, -0.000000000000000,  0.986390410000000 ]- # 5 (Li)  - [  1.009222260000000,  0.032692540000000,  0.033875310000000 ]  - [  0.069993360000000,  1.001772840000000,  0.030311740000000 ]  - [  0.026880660000000,  0.073183720000000,  0.952764230000000 ]- # 6 (Li)  - [  1.009222260000000, -0.032692540000000,  0.033875310000000 ]  - [ -0.069993360000000,  1.001772840000001, -0.030311740000000 ]  - [  0.026880660000000, -0.073183720000000,  0.952764230000000 ]- # 7 (Li)  - [  1.009222260000000, -0.032692540000000,  0.033875310000000 ]  - [ -0.069993360000000,  1.001772840000001, -0.030311740000000 ]  - [  0.026880660000000, -0.073183720000000,  0.952764230000000 ]- # 8 (Li)  - [  1.009222260000000,  0.032692540000000,  0.033875310000000 ]  - [  0.069993360000000,  1.001772840000001,  0.030311740000000 ]  - [  0.026880660000000,  0.073183720000000,  0.952764230000000 ]- # 9 (Li)  - [  1.040984110000000, -0.000000000000000, -0.005360710000000 ]  - [  0.000000000000000,  0.830338370000000, -0.000000000000000 ]  - [  0.009136330000000, -0.000000000000000,  0.986390410000000 ]- # 10 (N)  - [ -2.224646730000000, -0.000000000000000,  0.216122000000000 ]  - [  0.000000000000000, -2.492632110000000,  0.000000000000000 ]  - [  0.215516580000000, -0.000000000000000, -2.292325080000000 ]dielectric_constant:  - [  3.640530400000000,  0.000000000000000, -0.012913720000000 ]  - [  0.000000000000000,  3.687027150000000,  0.000000000000000 ]  - [ -0.012912320000000,  0.000000000000000,  3.563964820000000 ]displacements:- atom:    1  displacement:    [   0.0099997412774799,  0.0000000000000000,  0.0000719331875030 ]  forces:  - [  -0.0286823400000000,  0.0006133000000000, -0.0055943900000000 ]  - [  -0.0000073100000000,  0.0005274500000000,  0.0000088200000000 ]  - [   0.0004898400000000,  0.0005284100000000, -0.0000027800000000 ]  - [   0.0000264400000000,  0.0005276000000000, -0.0000029000000000 ]  - [   0.0003694300000000, -0.0011839200000000, -0.0013040200000000 ]  - [   0.0000015400000000,  0.0001156600000000,  0.0000043700000000 ]  - [   0.0003718700000000,  0.0011777800000000, -0.0012935900000000 ]  - [   0.0000029900000000, -0.0001175800000000,  0.0000045100000000 ]  - [  -0.0003813100000000, -0.0005270500000000, -0.0000934400000000 ]  - [  -0.0011799700000000, -0.0005419600000000, -0.0001981800000000 ]  - [   0.0002234900000000, -0.0005280100000000, -0.0000155800000000 ]  - [   0.0005781100000000, -0.0005283400000000, -0.0001102400000000 ]  - [   0.0002486300000000,  0.0005262600000000, -0.0000652800000000 ]  - [   0.0002487300000000,  0.0005281700000000,  0.0000264300000000 ]  - [  -0.0002538900000000,  0.0005276100000000,  0.0000496400000000 ]  - [  -0.0002522800000000,  0.0005282800000000, -0.0000005800000000 ]  - [  -0.0000014200000000,  0.0000954300000000, -0.0000033400000000 ]  - [   0.0012977600000000, -0.0012753200000000,  0.0015448300000000 ]  - [  -0.0000012200000000, -0.0000967100000000, -0.0000026900000000 ]  - [   0.0013019700000000,  0.0012867300000000,  0.0015576800000000 ]  - [   0.0063593000000000, -0.0005305700000000,  0.0002228600000000 ]  - 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