## Abstract

We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanadium (TaV), and ternary alloys NbTaV ordered in body-centered-cubic (BCC) structures with 128 Bravais lattice sites. The first-principles code used to run the calculations is the Vienna Ab-Initio Simulation Package. The calculations have been collected by uniformly sampling chemical compositions across the entire compositional range. For each chemical composition, the calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. This sampling methodology resulted in running DFT simulations for a total of 3,100 randomized atomic configurations over 31 chemical compositions for each of the three binary alloys Nb-Ta, Nb-V, Ta-V, and a total of 10,500 randomized atomic structures over 105 chemical compositions for the ternary alloys Nb-Ta-V. For each atomic configuration, geometry optimization has been performed, and the data released contains information about each step of geometry optimization for each atomic configuration.

## Supplementary weblinks

**Title**

NbTa_BCC_SolidSolution_128atoms_VASP6

**Description**

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb. For Ta, p semi-core states as valence were chosen.

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**Title**

NbV_BCC_SolidSolution_128atoms_VASP6

**Description**

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/).

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**Title**

TaV_BCC_SolidSolution_128atoms_VASP6

**Description**

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach \cite{PAW}. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/).

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**Title**

NbTaV_BCC_SolidSolution_128atoms_VASP6

**Description**

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to run the calculations is the closed-source Vienna Ab-Initio Simulation Package (VASP). The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 8. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 10,500 randomized atomic structures over 105 chemical compositions.

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