# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6bb142dd-412c-4692-8ce0-60bebbf391fe/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 InP / F-43m (216) / materials id 20351](https://mdr.nims.go.jp/datasets/34d961d2-3690-4044-b4fd-676bcedc2a90)

## 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,     2.934122785000000,     2.934122785000000 ] # a  - [     2.934122785000000,     0.000000000000000,     2.934122785000000 ] # b  - [     2.934122785000000,     2.934122785000000,     0.000000000000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762  - symbol: In # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.170408683152638,     0.170408683152638,     0.170408683152638 ] # a*  - [     0.170408683152638,    -0.170408683152638,     0.170408683152638 ] # b*  - [     0.170408683152638,     0.170408683152638,    -0.170408683152638 ] # c*unit_cell:  lattice:  - [     5.868245570000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -0.000000000000000,     5.868245570000000,     0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,     5.868245570000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: In # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 5supercell:  lattice:  - [    11.736491140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.736491140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.736491140000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 14    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 15    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 16    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 18    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 19    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: In # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 33born_effective_charge:- # 1 (P)  - [ -3.027481140000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.027481140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -3.027481140000000 ]- # 2 (In)  - [  3.027481140000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  3.027481140000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.027481140000000 ]dielectric_constant:  - [ 42.097886940000002,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 42.097886940000002,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 42.097886940000002 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1007824200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005225700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002278800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016003700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002278800000000,  0.0000000000000000,  0.0000000000000000 ]  - 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