Dataset: First Principle calculations of hcp-Ti with O interstitials

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CASM A community for CASM projects and data. This community is initially open for anyone to add CASM datasets. As we learn, we will evolve the practices of the community and may add more active curation datasets. For suggestions and questions please contact the CASM developers at casm-developers@lists.engr.ucsb.edu. In addition to adding your CASM dataset to this community, we suggest using the following tags: ---- Specify that it is a CASM dataset, optionally with version: CASM, CASM-v0.3, CASM-v1.0 ---- Include elemental or molecular composition: Mg, Zr, O, Ni, etc. ---- Types of degrees of freedom (DoF), using CASM prim DoF type names: ---- ---- For occupation: occ ---- ---- Site degrees of freedom: disp, etc. ---- ---- Global degrees of freedom: strain, GLstrain, Hstrain, etc. ---- If the dataset contains: ---- ---- DFT calculations: DFT ---- ---- A fit cluster expansion: clusterexpansion ---- ---- Monte Carlo calculation results: montecarlo