# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c977da7-1864-4ab9-8eca-ce9105c7c7e4/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 LiMgP / F-43m (216) / materials id 36111](https://mdr.nims.go.jp/datasets/e2585829-7dd9-4b86-b68d-7084d9772b4f)

## 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,     2.981729460000000,     2.981729460000000 ] # a  - [     2.981729460000000,     0.000000000000000,     2.981729460000000 ] # b  - [     2.981729460000000,     2.981729460000000,     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: P  # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762  reciprocal_lattice: # without 2pi  - [    -0.167687916260518,     0.167687916260518,     0.167687916260518 ] # a*  - [     0.167687916260518,    -0.167687916260518,     0.167687916260518 ] # b*  - [     0.167687916260518,     0.167687916260518,    -0.167687916260518 ] # c*unit_cell:  lattice:  - [     5.963458920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.963458920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.963458920000000 ] # 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: P  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 9supercell:  lattice:  - [    11.926917840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.926917840000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.926917840000000 ] # 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: P  # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 66    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 67    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 68    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 69    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 70    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 71    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 72    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 73    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 74    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 75    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 78    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 79    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 81    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 82    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 83    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 84    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 85    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 86    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 87    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 88    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65  - symbol: P  # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 65born_effective_charge:- # 1 (Li)  - [  0.903832400000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.903832400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.903832400000000 ]- # 2 (Mg)  - [  1.823914340000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.823914340000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.823914340000000 ]- # 3 (P)  - [ -2.727746740000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.727746740000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.727746740000000 ]dielectric_constant:  - [  7.483115070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.483115070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  7.483115070000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0288710300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002007800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000391300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000568000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000391300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000568000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004399500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000647400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007181500000000,  0.0002953900000000,  0.0002953900000000 ]  - [   0.0000956400000000, -0.0000570300000000, -0.0000570300000000 ]  - [  -0.0007186800000000,  0.0002959900000000, -0.0002959900000000 ]  - [   0.0000945400000000, -0.0000568600000000,  0.0000568600000000 ]  - [  -0.0007186800000000, -0.0002959900000000,  0.0002959900000000 ]  - [   0.0000945400000000,  0.0000568600000000, -0.0000568600000000 ]  - [  -0.0007181500000000, -0.0002953900000000, -0.0002953900000000 ]  - [   0.0000956400000000,  0.0000570300000000,  0.0000570300000000 ]  - [   0.0004292900000000, -0.0002967800000000,  0.0003988100000000 ]  - [   0.0004301700000000, -0.0002946500000000, -0.0003995300000000 ]  - [   0.0000664700000000,  0.0000574600000000, -0.0000824800000000 ]  - [   0.0000670600000000,  0.0000565700000000,  0.0000824700000000 ]  - [   0.0004292900000000,  0.0002967800000000, -0.0003988100000000 ]  - [   0.0004301700000000,  0.0002946500000000,  0.0003995300000000 ]  - [   0.0000664700000000, -0.0000574600000000,  0.0000824800000000 ]  - [   0.0000670600000000, -0.0000565700000000, -0.0000824700000000 ]  - [   0.0004292900000000,  0.0003988100000000, -0.0002967800000000 ]  - [   0.0004301700000000, -0.0003995300000000, -0.0002946500000000 ]  - [   0.0004292900000000, -0.0003988100000000,  0.0002967800000000 ]  - [   0.0004301700000000,  0.0003995300000000,  0.0002946500000000 ]  - [   0.0000664700000000, -0.0000824800000000,  0.0000574600000000 ]  - [   0.0000670600000000,  0.0000824700000000,  0.0000565700000000 ]  - [   0.0000664700000000,  0.0000824800000000, -0.0000574600000000 ]  - [   0.0000670600000000, -0.0000824700000000, -0.0000565700000000 ]  - [   0.0011736700000000,  0.0003305300000000,  0.0003305300000000 ]  - [  -0.0000864300000000, -0.0000886900000000, -0.0000886900000000 ]  - [  -0.0000871000000000, -0.0000882500000000,  0.0000882500000000 ]  - [   0.0011767300000000,  0.0003264300000000, -0.0003264300000000 ]  - [  -0.0000871000000000,  0.0000882500000000, -0.0000882500000000 ]  - [   0.0011767300000000, -0.0003264300000000,  0.0003264300000000 ]  - 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