# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bffb58bd-59a7-4e21-9932-ccff55dc251f/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 LiZnP / F-43m (216) / materials id 10182](https://mdr.nims.go.jp/datasets/b06dff75-a242-404f-bbbc-8099e3c16860)

## 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,     2.836330575000000,     2.836330575000000 ] # a  - [     2.836330575000000,     0.000000000000000,     2.836330575000000 ] # b  - [     2.836330575000000,     2.836330575000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000  - symbol: P  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762  - symbol: Zn # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000  reciprocal_lattice: # without 2pi  - [    -0.176284106093663,     0.176284106093663,     0.176284106093663 ] # a*  - [     0.176284106093663,    -0.176284106093663,     0.176284106093663 ] # b*  - [     0.176284106093663,     0.176284106093663,    -0.176284106093663 ] # c*unit_cell:  lattice:  - [     5.672661150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.672661150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.672661150000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 5  - symbol: Zn # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 9supercell:  lattice:  - [    11.345322299999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.345322299999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.345322299999999 ] # c  points:  - symbol: Li # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 28    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 29    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 30    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 31    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 32    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: P  # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 33  - symbol: Zn # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 66    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 67    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 68    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 69    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 70    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 71    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 72    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 73    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 74    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 75    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 78    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 79    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 81    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 82    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 83    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 84    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 85    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 86    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 87    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 88    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65  - symbol: Zn # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 65.380000    reduced_to: 65born_effective_charge:- # 1 (Li)  - [  0.990280590000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.990280590000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  0.990280590000000 ]- # 2 (P)  - [ -2.836782010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.836782010000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.836782010000000 ]- # 3 (Zn)  - [  1.846501420000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.846501420000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.846501420000000 ]dielectric_constant:  - [ 10.574324510000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 10.574324510000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 10.574324510000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0341820400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002838800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000010100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000335300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000010100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000335300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004289000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000933200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006038800000000, -0.0002214700000000, -0.0002214700000000 ]  - [   0.0001138700000000,  0.0000612400000000,  0.0000612400000000 ]  - [  -0.0006034500000000, -0.0002200300000000,  0.0002200300000000 ]  - [   0.0001151700000000,  0.0000616600000000, -0.0000616600000000 ]  - [  -0.0006034500000000,  0.0002200300000000, -0.0002200300000000 ]  - [   0.0001151700000000, -0.0000616600000000,  0.0000616600000000 ]  - [  -0.0006038800000000,  0.0002214700000000,  0.0002214700000000 ]  - [   0.0001138700000000, -0.0000612400000000, -0.0000612400000000 ]  - [   0.0004128300000000,  0.0002215700000000,  0.0005234900000000 ]  - [   0.0004140500000000,  0.0002198000000000, -0.0005253900000000 ]  - [   0.0000536900000000, -0.0000623400000000, -0.0001008700000000 ]  - [   0.0000544300000000, -0.0000612800000000,  0.0001006000000000 ]  - [   0.0004128300000000, -0.0002215700000000, -0.0005234900000000 ]  - [   0.0004140500000000, -0.0002198000000000,  0.0005253900000000 ]  - [   0.0000536900000000,  0.0000623400000000,  0.0001008700000000 ]  - 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