Published October 17, 2016 | Version v1
Dataset Restricted

Bournonite geometry

Authors/Creators

  • 1. University of Bath

Description

Geometry file for bournonite (PbCuSbS3) in the format for FHI-aims electronic structure software package.

Geometry optimization of ionic coordinates was performed using HSE06 with experimental lattice parameters fixed to experimental lattice parameters obtained from the icsd collection code: 182267

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