This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• README.txt: File describing the content of all archives included in the of the record
• all_structures_and_data_dicts.tar.gz: AiiDA archives containing groups of candidate model AsTe3 structures (as SingleFile or StructureData nodes) obtained at each step of the structure-construction and evaluation workflow. Each group also contains a Dict of metadata. This archive does not include provenance.
• AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_processes.tar.gz: AiiDA archive with with full provenance containing using as a reference point the relaxations of model AsTe3 structures with cell parameters fixed to parameters derived from XRD data. Data associated to all ancestor processes and data may be obtained by moving backward along the provenance architecture (e.g. using AiiDA QueryBuilder), as described in README file and in the paper.
• structure_files.tar.gz: Structures and CIF and VASP POSCAR (.vasp extension) formats and CSV files containing structures metadata.
• scripts_workflows_parameters.tar.gz: Scripts, workchain, and relaxation parameter files used to produce all steps of the structure-construction-and-evaluation workflow