We present four new datasets that provide results of DFT calculations at 0 Kelvin for BCC structures with 128 Bravais lattice sites of solid solution binary alloys NbTa , NbV , TaV , and solid solution ternary alloys NbTaV . The first-principle code used to run the calculations is the Vienna Ab-Initio Simulation Package (VASP) . We carried out VASP calculations utilizing two DOE supercomputers: OLCF-Summit at Oak Ridge National Laboratory (ORNL) and NERSC-Perlmutter at the National Energy Research Scientific Computing Center (NERSC). The versions of the VASP software used are the version 6.3.2 on Summit and 6.2.1 on Perlmutter, both of which enable hardware acceleration on NVIDIA graphic processing units (GPUs). The calculations have been collected by uniformly sampling chemical compositions across the entire compositional range of the multi-component systems. The chemical compositions have been sampled starting from a pure metal and by progressively increasing the number of atoms of the other constituent by 4 for the binary alloys, and by progressively increasing the number of atoms of the other constituents by 8 for the ternary alloys. For each chemical composition of binaries and ternaries, 100 randomized atomic arrangements of the constituents on the BCC lattice sites have been sampled. The DFT simulations have been run for a total of 3,100 randomized atomic configurations over 31 chemical compositions for each of the three binary alloys NbTa, NbV, TaV, and for a total of 10,500 randomized atomic configurations over 105 chemical compositions for the ternary alloys NbTaV. Starting from an ideal BCC structure, geometry optimization has been performed on each atomic configuration until the geometry has been fully relaxed. This dataset will serve as starting point to compute the phonon contribution to the energy of the multi-component system NbTaV by taking the fully relaxed geometry for each atomic configuration and displacing the atoms from their position of equilibrium. In addition, using information from each step of geometry optimization from the output of the VASP calculations, this dataset also provides informative material to develop ML force fields. The four datasets for binary systems NbTa, NbV, TaV, and for the ternary systems NbTaV have been released open-source .