The remainder of this paper is structured as follows. Section "Methods" describes the input parameters used to run the VASP calculations. Section "Procedures for Data Generation" describes the process to generate the randomized atomic configurations and submit the calculations in batches to the job scheduler of the supercomputers for execution. Section "Technical Validation" comments on the results obtained from out calculations with respect to previous work performed on the same system with only 12 atoms in the BCC structure, as well as preliminary experimental low temperature observations provided by our experimental collaborators. Section "Usage Note" provides instructions on how to access and download the data. Section "Code Availability" provides details on the open-source repository with the python scripts that we used to generate the randomized atomic configurations and the bash script that we used for job scheduling to submit the calculations to the supercomputers.