OPTIMADE compliant results database + Detailed input/outputs of VASP calculations as BSON mongodump and JSON formats

This dataset that contains the results presented in the journal article entitled "SurfFlow: High-throughput surface energy calculations for arbitrary crystals" that was published in Volume 234 of the Elsevier journal Computational Materials Science.

The dataset consists of a dump of a MongoDB database with two collections; an OPTIMADE compliant results collection, and a supplementary collection that contains detailed data on the VASP calculations performed. Each entry in the OPTIMADE-compliant results collection contains an id, and every VASP calculation that was involved in the calculation of surface energies of that entry can be found by filtering for the same id matching the "optimade_id" in the VASP data collection.

The data is served in two different formats; a BSON mongodump folder that can be restored to a MongoDB instance using the mongorestore tool, and additionally as simple .json files. The contents are identical and the users are encouraged to choose the format that is convenient to them.

Here's a simple tree-view of the uncompressed attachment:

./surfflow-bson/surfflow:2.2M  optimade.bson.gz 153  optimade.metadata.json.gz 40M  vasp_data.bson.gz 154  vasp_data.metadata.json.gz

./surfflow-json: 27M  optimade.json346M  vasp_data.json