we use density functional theory ( dft ) to compute the effects of substitutional al , b , cu , mn , and si solutes , and octahedral interstitial c and n solutes on the lattice parameters and elastic stiffness coefficients cij of bcc fe . the purefe.csv file contains the computed lattice parameter , magnetic moment , cij , and the derivatives of the cij with respect to lattice parameter for pure fe . the computational methodology we developed in ref .   calculates a strain - misfit tensor for each solute which determines changes in the lattice parameter and volumetric contributions to the derivatives of the cij with respect to solute concentration . we also compute chemical contributions from each solute to the derivatives of the cij with respect to solute concentration . the sum of the volumetric and the chemical contributions gives the total derivatives of the cij with respect to solute concentration . the soluteeffects.csv file contains the diagonal components of the solute strain - misfit tensors and their average values , the volumetric and chemical contributions to the cij derivatives , the sum of the two contributions , and direct calculations of the total derivatives that encompass both contributions . we compute the solute data using 222 ( 16 atoms ) , 333 ( 54 atoms ) , and 444 ( 128-atom ) supercells . the calculation details , including the exchange - correlation functional , pseudopotentials , and all numerical convergence parameters used in generating the data , are given in ref . . the vasp input files incar and kpoints , and output files contcar , outcar , and oszicar for all the calculations are stored in the nist dspace repository ( http://hdl.handle.net/11256/67 ) , along with the analyzed data stored in the purefe.csv and soluteeffects.csv files . the repository also stores unix shell scripts we developed for calculating the data in the csv files from the raw vasp output files . the fundamental quantities necessary for computing strain misfit tensors and elastic stiffness coefficients are the numbers of atoms in the computational supercells , lattice parameters , applied strain magnitudes , and stresses . the scripts compute the elastic stiffness coefficients from derivatives of stress with respect to strain , approximated using a standard four - point central finite - difference formula . table 1 , table 2 list the properties contained in the purefe.csv and soluteeffects.csv files , respectively , along with identifying tags that label the properties in the files and their units .