# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1748b2e-e482-40f8-81f9-aa45e82f6620/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 LiMgN / F-43m (216) / materials id 37906](https://mdr.nims.go.jp/datasets/c46b9ea4-a280-4c88-9b27-f7c0a553b187)

## 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: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.479959635000000,     2.479959635000000 ] # a  - [     2.479959635000000,     0.000000000000000,     2.479959635000000 ] # b  - [     2.479959635000000,     2.479959635000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: N  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700  reciprocal_lattice: # without 2pi  - [    -0.201616184773104,     0.201616184773104,     0.201616184773104 ] # a*  - [     0.201616184773104,    -0.201616184773104,     0.201616184773104 ] # b*  - [     0.201616184773104,     0.201616184773104,    -0.201616184773104 ] # c*unit_cell:  lattice:  - [     4.959919270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.959919270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.959919270000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Mg # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: N  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 9supercell:  lattice:  - [     9.919838540000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.919838540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.919838540000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Mg # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: Mg # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 33  - symbol: N  # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 66    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 67    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 68    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 69    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 70    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 71    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 72    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 73    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 74    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 75    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 78    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 79    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 81    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 82    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 83    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 84    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 85    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 86    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 87    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 88    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65  - symbol: N  # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 14.006700    reduced_to: 65born_effective_charge:- # 1 (Li)  - [  0.783803510000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.783803510000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.783803510000000 ]- # 2 (Mg)  - [  1.706675200000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.706675200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.706675200000000 ]- # 3 (N)  - [ -2.490478710000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.490478710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.490478710000000 ]dielectric_constant:  - [  5.102372490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.102372490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.102372490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0567696600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005462100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002167400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001000500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002167400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001000500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003570100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000980800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008037800000000,  0.0003388000000000,  0.0003388000000000 ]  - [   0.0001898500000000, -0.0000824300000000, -0.0000824300000000 ]  - [  -0.0007994400000000,  0.0003376900000000, -0.0003376900000000 ]  - [   0.0001867000000000, -0.0000825500000000,  0.0000825500000000 ]  - [  -0.0007994400000000, -0.0003376900000000,  0.0003376900000000 ]  - [   0.0001867000000000,  0.0000825500000000, -0.0000825500000000 ]  - [  -0.0008037800000000, -0.0003388000000000, -0.0003388000000000 ]  - [   0.0001898500000000,  0.0000824300000000,  0.0000824300000000 ]  - [   0.0006763500000000, -0.0003416200000000,  0.0007069900000000 ]  - [   0.0006803600000000, -0.0003393100000000, -0.0007138500000000 ]  - [   0.0000961200000000,  0.0000859600000000, -0.0000356700000000 ]  - [   0.0000943800000000,  0.0000828800000000,  0.0000365500000000 ]  - [   0.0006763500000000,  0.0003416200000000, -0.0007069900000000 ]  - [   0.0006803600000000,  0.0003393100000000,  0.0007138500000000 ]  - [   0.0000961200000000, -0.0000859600000000,  0.0000356700000000 ]  - [   0.0000943800000000, -0.0000828800000000, -0.0000365500000000 ]  - [   0.0006763500000000,  0.0007069900000000, -0.0003416200000000 ]  - [   0.0006803600000000, -0.0007138500000000, -0.0003393100000000 ]  - [   0.0006763500000000, -0.0007069900000000,  0.0003416200000000 ]  - [   0.0006803600000000,  0.0007138500000000,  0.0003393100000000 ]  - [   0.0000961200000000, -0.0000356700000000,  0.0000859600000000 ]  - [   0.0000943800000000,  0.0000365500000000,  0.0000828800000000 ]  - [   0.0000961200000000,  0.0000356700000000, -0.0000859600000000 ]  - [   0.0000943800000000, -0.0000365500000000, -0.0000828800000000 ]  - [   0.0012431400000000,  0.0005317000000000,  0.0005317000000000 ]  - [  -0.0001206800000000, -0.0002461600000000, -0.0002461600000000 ]  - [  -0.0001141500000000, -0.0002464200000000,  0.0002464200000000 ]  - [   0.0012440400000000,  0.0005369300000000, -0.0005369300000000 ]  - [  -0.0001141500000000,  0.0002464200000000, -0.0002464200000000 ]  - [   0.0012440400000000, -0.0005369300000000,  0.0005369300000000 ]  - 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