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 .
 we present computed datasets on changes in the lattice parameter and elastic stiffness coefficients of bcc fe due to substitutional al , b , cu , mn , and si solutes , and octahedral interstitial c and n solutes . 
 the data is calculated using the methodology based on density functional theory ( dft ) presented in ref . 
 ( m.r . 
 fellinger , l.g . 
 hector jr . , d.r . 
 trinkle , 2017 ) [ 1 ] . 
 all the dft calculations were performed using the vienna ab initio simulations package ( vasp ) ( g. kresse , j. furthmller , 1996 ) [ 2 ] . 
 the data is stored in the nist dspace repository ( http://hdl.handle.net/11256/671 ) . 
Data
Computational methods
Supplementary material