MC3D raw data Materials Cloud Archive entry

This archive entry contains the raw data for the Materials Cloud 3D Structure database (MC3D).

The MC3D current consists of 3 methdology-based subdatabases: PBE-v1, PBEsol-v1, PBEsol-v2. Each of these have files associated with them, listed below.

List of files with brief descriptions:

• paper-figure-scripts-and-data.zip - ZIP file containing scripts to regenerate the figures in the paper. README files are included.
• mc3d-source-duplicates.json - contains a mapping of the MC3D-IDs to the list of equivalent source-DB entries.

Files associated with MC3D PBEsol-v2:

• mc3d-pbesol-v2.aiida - Full AiiDA provenance of the MC3D PBEsol-v2 subdatabase
• mc3d-pbesol-v2-structures.aiida - AiiDA archive containing just the final relaxed MC3D PBEsol-v2 structures.
• mc3d-pbesol-v2-cifs.tar.gz - compressed tar archive file containing all of the final relaxed structure in the CIF format.
• mc3d-pbesol-v2-metadata.json - JSON file containing the AiiDA UUIDs and other info related to each relaxed structure.

Files associated with MC3D PBEsol-v1:

• mc3d-pbesol-v1.aiida - Full AiiDA provenance of the MC3D PBEsol-v1 subdatabase
• mc3d-pbesol-v1-structures.aiida - AiiDA archive containing just the final relaxed MC3D PBEsol-v1 structures.
• mc3d-pbesol-v1-cifs.tar.gz - compressed tar archive file containing all of the final relaxed structure in the CIF format.

Files associated with MC3D PBE-v1:

• mc3d-pbe-v1.aiida - Full AiiDA provenance of the MC3D PBE-v1 subdatabase
• mc3d-pbe-v1-structures.aiida - AiiDA archive containing just the final relaxed MC3D PBE-v1 structures.
• mc3d-pbe-v1-cifs.tar.gz - compressed tar archive file containing all of the final relaxed structure in the CIF format.

Each of the AiiDA archive files contain the group structures/final that contains all of the final relaxed AiiDA StructureData nodes.