Data content of article "Insights into the structural complexity and local disorder of crystalline AsTe3 from Semi-Automated First-Principles Modelling" by authors Sylvian Cadars,(*,a) Olivier Masson,(a) Jean-Paul Laval,(a) Firas Shuaib Mohammed,(a) Andrea Piarristeguy,(b) Gaelle Delaizir (a) and Assil Bouzid(a) Phys. Chem. Chem. Phys., 2024, Accepted Manuscript https://doi-org.inc.bib.cnrs.fr/10.1039/D4CP02941K (a) Institut de Recherche sur les Céramiques (IRCER), UMR CNRS 7315-Université de Limoges, France. (b) ICGM, Univ Montpellier, CNRS, ENSCM, Montpellier, France * Corresponding author ------------------------------------------------------------------------------------------- aiida_archives: # Simplified archives containing StructureData and metadata Dict nodes: - all_structures_and_data_dicts.tar.gz (and associated report all_structures_and_data_dicts.archive_creation_report.txt) archive containing groups of model AsTe3 structures generated at all steps of the global structure-construction-and-evaluation workflow. Every step is associated with a group that contains StructureData and Dict nodes only. NO PROVENANCE. The Dict node contains infomration on the structure (inclung PKs potentially mentioned in the manuscript text and UUIDs that should be used to retrieve a structure with a given PK in the database in which the archive is imported). # AiiDA archive with full provenance with refined_fixed_cell relaxation processes (188 ) AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_processes.tar.gz (635 MB) Ancestor processes and structures along the workflow may be obtained by looking backward along the provenance tree: Unfortunately groups could not be incuded in the archive, and may be obtained independently from the archives above (without provenance). The workflow architecture, which may be tracked with the QueryBuilder, is as follows: SinglefileData: CIF file with mixed O.25/0.75 As/Te occupancies | v WorkFunctionNode project_utils.enum_As_Te_in_181_supercell with label 'enum_As_Te_in_181_supercell' | v Structures resulting from As/Te coombinations obtained with aiida_supercell --> Group: "AsTe3_Te-based_sc181_As-Te-configurations_no-opt" | v WorkChainNode vaspMultiStepRelaxWorkchainModule.VaspMultiStepRelaxWorkchain with label 'fixed_cell_rough' | v Structures relaxed with fixed cell, rough settings --> Group: "AsTe3_Te-based_sc181_relaxed_fixed_cell_rough" | v WorkChainNode vaspMultiStepRelaxWorkchainModule.VaspMultiStepRelaxWorkchain) with label "free_cell_accurate" | v Structures with free cell (accurate settings) --> group "AsTe3_Te-based_sc181_relaxed_free_cell_accurate" | v WorkFunctionNode project_utils.change_lattice_to_ref_and_assign with label 'change_lattice_to_ref_and_assign' | v Previously-relaxed structures with cell fixed to XRD-refined -> group 'AsTe3_Te-based_sc181_relaxed_free_cell_accurate_lattice_changed_to_ref' | v WorkChainNode vaspMultiStepRelaxWorkchainModule.VaspMultiStepRelaxWorkchain with label 'fixed_cell_accurate' -------------------------------------------------------------------- structure_files.tar.gz : structures and CIF and VASP POSCAR (.vasp extension) formats -------------------------------------------------------------------- # Structures discussed in the main article main_article_structures # Lowest-energy structures among those obatained at every step of the workflow (see above), including structures obtained with different exchange and correlation functionals and van der Walls corrections (see article). structures_by_group - AsTe3_Te-based_sc181_As-Te-configurations_no-opt - AsTe3_Te-based_sc181_relaxed_fixed_cell_rough - AsTe3_Te-based_sc181_relaxed_free_cell_accurate - AsTe3_Te-based_sc181_relaxed_free_cell_accurate_b3lyp_dftd3bj - AsTe3_Te-based_sc181_relaxed_free_cell_accurate_dftd3bj - AsTe3_Te-based_sc181_relaxed_free_cell_accurate_dftd3z - AsTe3_Te-based_sc181_relaxed_free_cell_accurate_novdw - AsTe3_Te-based_sc181_relaxed_free_cell_accurate_pbe0_dftd3bj - AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate - AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_dftd3bj - AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_dftd3z - AsTe3_Te-based_sc181_relaxed_refined_fixed_cell_accurate_novdw - AsTe3_Te-based_sc181_sc413_relaxed_fixed_413_supercell_accurate - AsTe3_Te-based_sc181_sc614_relaxed_fixed_supercell_accurate Each folder contains a CSV file with metadata including structures and incoming processes PKs in original database and the corresponding UUIDs, energies, corresponding initial structure PKs and UUIDs, etc. -------------------------------------------------------------------- scripts_workflows_parameters.tar.gz archive -------------------------------------------------------------------- relax_param_files: # Tables of VASP input parameters used by the VaspMultiStepRelaxWorkchain located in worflows/vaspMultiStepRelaxWorkchainModule.py multistep_input_param_fixed_cell_accurate.csv multistep_input_param_fixed_cell_rough.csv multistep_input_param_free_cell_accurate.csv multistep_input_param_free_cell_accurate_b3lyp_dftd3bj.csv multistep_input_param_free_cell_accurate_dftd3bj.csv multistep_input_param_free_cell_accurate_dftd3z.csv multistep_input_param_free_cell_accurate_novdw.csv multistep_input_param_free_cell_accurate_pbe0_dftd3bj.csv script_execution_outputs: # Outputs generated during execution of the different running and post-processing scripts. generate_Te-As_config_and_rank_by_E_C_220616.output.txt postprocess_fixed_413_supercell_relax_230220.output.txt postprocess_fixed_refined_cell_accurate_dftd3bj_relax_230220.output.txt postprocess_fixed_refined_cell_accurate_dftd3z_relax_230220.output.txt postprocess_fixed_refined_cell_accurate_novdw_relax_230220.output.txt postprocess_fixed_refined_cell_accurate_relax_230220.output.txt postprocess_fixed_supercell_relax_230220.output.txt postprocess_free_cell_accurate_b3lyp_dftd3bj_230220.output.txt postprocess_free_cell_accurate_dftd3bj_230220.output.txt postprocess_free_cell_accurate_dftd3z_230220.output.txt postprocess_free_cell_accurate_novdw_230220.output.txt postprocess_free_cell_accurate_pbe0_dftd3bj_230220.output.txt postprocess_free_cell_accurate_relax_230220.output.txt postprocess_rough_fixed_cell_relax_230220.output.txt prepare_and_submit_fixed_refined_cell_accurate_dftd3bj_relax_221114.output.txt prepare_and_submit_fixed_refined_cell_accurate_dftd3z_relax_221114.output.txt prepare_and_submit_fixed_refined_cell_accurate_novdw_relax_221114.output.txt prepare_and_submit_fixed_refined_cell_accurate_relax_220704.output.txt prepare_and_submit_fixed_supercell_relax_221114.output.txt prepare_and_submit_free_cell_accurate_relax_220627.output.txt prepare_and_submit_free_cell_accurate_relax_b3lyp_dftd3bj_221220.output.txt prepare_and_submit_free_cell_accurate_relax_dftd3bj_221128.output.txt prepare_and_submit_free_cell_accurate_relax_dftd3z_221128.output.txt prepare_and_submit_free_cell_accurate_relax_novdw_221128.output.txt prepare_and_submit_free_cell_accurate_relax_pbe0_dftd3bj_221213.output.txt prepare_and_submit_rough_fixed_cell_relax_220627.output.txt scripts: # scripts and libraries used ro run and post-process subsequent steps of the general workflow. aiida_utils.py generate_Te-As_config_and_rank_by_E_C_220616.py plot_multi_2022-02-20.py postprocess_fixed_413_supercell_relax_221114.py postprocess_fixed_refined_cell_accurate_relax_220704.py postprocess_fixed_supercell_relax_220704.py postprocess_free_cell_accurate_relax_220630.py postprocess_rough_fixed_cell_relax_220616.py prepare_and_submit_fixed_refined_cell_accurate_dftd3bj_relax_221114.py prepare_and_submit_fixed_refined_cell_accurate_dftd3z_relax_221114.py prepare_and_submit_fixed_refined_cell_accurate_novdw_relax_221114.py prepare_and_submit_fixed_refined_cell_accurate_relax_220704.py prepare_and_submit_fixed_supercell_relax_221114.py prepare_and_submit_free_cell_accurate_relax_220627.py prepare_and_submit_free_cell_accurate_relax_b3lyp_dftd3bj_221220.py prepare_and_submit_free_cell_accurate_relax_dftd3bj_221128.py prepare_and_submit_free_cell_accurate_relax_dftd3z_221128.py prepare_and_submit_free_cell_accurate_relax_novdw_221128.py prepare_and_submit_free_cell_accurate_relax_pbe0_dftd3bj_221116.py prepare_and_submit_rough_fixed_cell_relax_220627.py project_utils.py workchains: # worchain used to perform structure relaxation in different steps of increasing accuracy (asrecommended for crystal-structure prediction) vaspMultiStepRelaxWorkchainModule.py Dependencies: pyama (Python Atomic Modeling Analyzes) library by author Sylvian Cadars, Institut de Recherche sur les Céramiques (IRCER), UMR CNRS 7315-Université de Limoges, France. https://github.com/sylviancadars/pyama This library uses in particular pymatgen, ASE, numpy and matplotlib libraries, all of which are included in any AiiDA installation. Compatibility between library versions is very likely.