# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TiV2 # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2024-03-01 r C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 7.883150475e+01 1.06 7.457969600e+01 1.08 7.052050525e+01 1.10 6.664586508e+01 1.12 6.294803243e+01 1.14 5.941957588e+01 1.16 5.605336335e+01 1.18 5.284255030e+01 1.20 4.978056839e+01 1.22 4.686111462e+01 1.24 4.407814083e+01 1.26 4.142584369e+01 1.28 3.889865500e+01 1.30 3.649123242e+01 1.32 3.419845058e+01 1.34 3.201539247e+01 1.36 2.993734121e+01 1.38 2.795977219e+01 1.40 2.607834537e+01 1.42 2.428889807e+01 1.44 2.258743790e+01 1.46 2.097013600e+01 1.48 1.943332059e+01 1.50 1.797347072e+01 1.52 1.658721030e+01 1.54 1.527130231e+01 1.56 1.402264331e+01 1.58 1.283825812e+01 1.60 1.171529468e+01 1.62 1.065101921e+01 1.64 9.642811419e+00 1.66 8.688160031e+00 1.68 7.784658409e+00 1.70 6.930000375e+00 1.72 6.121976190e+00 1.74 5.358468695e+00 1.76 4.637449595e+00 1.78 3.956975895e+00 1.80 3.315186474e+00 1.82 2.710298792e+00 1.84 2.140605726e+00 1.86 1.604472531e+00 1.88 1.100333920e+00 1.90 6.266912572e-01 1.92 1.821098640e-01 1.94 -2.347835723e-01 1.96 -6.253034859e-01 1.98 -9.907078225e-01 2.00 -1.332200336e+00 2.02 -1.650932792e+00 2.04 -1.948007092e+00 2.06 -2.224477301e+00 2.08 -2.481351609e+00 2.10 -2.719594206e+00 2.12 -2.940127085e+00 2.14 -3.143831776e+00 2.16 -3.331551010e+00 2.18 -3.504090312e+00 2.20 -3.662219544e+00 2.22 -3.806674370e+00 2.24 -3.938157678e+00 2.26 -4.057340935e+00 2.28 -4.164865493e+00 2.30 -4.261343842e+00 2.32 -4.347360814e+00 2.34 -4.423474741e+00 2.36 -4.490218556e+00 2.38 -4.548100870e+00 2.40 -4.597606985e+00 2.42 -4.639199881e+00 2.44 -4.673321160e+00 2.46 -4.700391949e+00 2.48 -4.720813770e+00 2.50 -4.734969376e+00 2.52 -4.743223555e+00 2.54 -4.745923895e+00 2.56 -4.743401528e+00 2.58 -4.735971841e+00 2.60 -4.723935154e+00 2.62 -4.707577379e+00 2.64 -4.687170650e+00 2.66 -4.662973929e+00 2.68 -4.635233583e+00 2.70 -4.604183949e+00 2.72 -4.570047868e+00 2.74 -4.533037203e+00 2.76 -4.493353335e+00 2.78 -4.451187645e+00 2.80 -4.406721966e+00 2.82 -4.360129034e+00 2.84 -4.311572908e+00 2.86 -4.261209386e+00 2.88 -4.209186392e+00 2.90 -4.155644364e+00 2.92 -4.100716614e+00 2.94 -4.044529687e+00 2.96 -3.987198779e+00 2.98 -3.928406907e+00 3.00 -3.867400273e+00 3.02 -3.807017320e+00 3.04 -3.745912742e+00 3.06 -3.684179799e+00 3.08 -3.621907161e+00 3.10 -3.559179168e+00 3.12 -3.496076082e+00 3.14 -3.432674327e+00 3.16 -3.369046721e+00 3.18 -3.305262695e+00 3.20 -3.241388500e+00 3.22 -3.177487406e+00 3.24 -3.113619894e+00 3.26 -3.049843822e+00 3.28 -2.986214601e+00 3.30 -2.922785338e+00 3.32 -2.859606985e+00 3.34 -2.796728462e+00 3.36 -2.734196780e+00 3.38 -2.672057136e+00 3.40 -2.610353015e+00 3.42 -2.549126259e+00 3.44 -2.488417139e+00 3.46 -2.428264405e+00 3.48 -2.368705323e+00 3.50 -2.309775710e+00 3.52 -2.251509942e+00 3.54 -2.193940961e+00 3.56 -2.137100267e+00 3.58 -2.081017901e+00 3.60 -2.025722419e+00 3.62 -1.971240854e+00 3.64 -1.917598680e+00 3.66 -1.864819761e+00 3.68 -1.812926299e+00 3.70 -1.761938786e+00 3.72 -1.711875943e+00 3.74 -1.662754671e+00 3.76 -1.614590001e+00 3.78 -1.567395041e+00 3.80 -1.521180942e+00 3.82 -1.475956863e+00 3.84 -1.431729943e+00 3.86 -1.388505287e+00 3.88 -1.346285964e+00 3.90 -1.305073014e+00 3.92 -1.264865466e+00 3.94 -1.225660372e+00 3.96 -1.187452852e+00 3.98 -1.150236151e+00 4.00 -1.114001713e+00 4.02 -1.078739259e+00 4.04 -1.044436879e+00 4.06 -1.011081141e+00 4.08 -9.786571949e-01 4.10 -9.471488950e-01 4.12 -9.165389241e-01 4.14 -8.868089221e-01 4.16 -8.579396183e-01 4.18 -8.299109644e-01 4.20 -8.027022683e-01 4.22 -7.762923259e-01 4.24 -7.506595496e-01 4.26 -7.257820938e-01 4.28 -7.016379742e-01 4.30 -6.782051810e-01 4.32 -6.554617852e-01 4.34 -6.333860367e-01 4.36 -6.119564544e-01 4.38 -5.911519070e-01 4.40 -5.709516849e-01 4.42 -5.513355627e-01 4.44 -5.322838529e-01 4.46 -5.137774497e-01 4.48 -4.957978652e-01 4.50 -4.783272554e-01 4.52 -4.613484401e-01 4.54 -4.448449136e-01 4.56 -4.288008494e-01 4.58 -4.132010986e-01 4.60 -3.980311817e-01 4.62 -3.832772765e-01 4.64 -3.689262014e-01 4.66 -3.549653944e-01 4.68 -3.413828898e-01 4.70 -3.281672927e-01 4.72 -3.153077512e-01 4.74 -3.027939278e-01 4.76 -2.906159702e-01 4.78 -2.787644818e-01 4.80 -2.672304927e-01 4.82 -2.560054311e-01 4.84 -2.450810958e-01 4.86 -2.344496303e-01 4.88 -2.241034972e-01 4.90 -2.140354557e-01 4.92 -2.042385396e-01 4.94 -1.947060375e-01 4.96 -1.854314750e-01 4.98 -1.764085982e-01 5.00 -1.676313589e-01 5.02 -1.590939024e-01 5.04 -1.507905553e-01 5.06 -1.427158159e-01 5.08 -1.348643457e-01 5.10 -1.272309619e-01 5.12 -1.197988522e-01 5.14 -1.117842377e-01 5.16 -9.996038215e-02 5.18 -8.164062818e-02 5.20 -6.795979699e-02 5.22 -6.235628660e-02 5.24 -5.691151290e-02 5.26 -5.162222476e-02 5.28 -4.648526767e-02 5.30 -4.149758297e-02 5.32 -3.665620692e-02 5.34 -3.195826977e-02 5.36 -2.740099466e-02 5.38 -2.298169630e-02 5.40 -1.869777952e-02 5.42 -1.454673753e-02 5.44 -1.052614992e-02 5.46 -6.633680399e-03 5.48 -2.867074200e-03 5.50 7.758448556e-04 5.52 4.297177613e-03 5.54 7.698953197e-03 5.56 1.098313299e-02 5.58 1.415161497e-02 5.60 1.720623840e-02 5.62 2.014878883e-02 5.64 2.298100351e-02 5.66 2.570457702e-02 5.68 2.832116719e-02 5.70 3.083240132e-02 5.72 3.323988251e-02 5.74 3.554519616e-02 5.76 3.774991658e-02 5.78 3.985561358e-02 5.80 4.186385901e-02 5.82 4.377623317e-02 5.84 4.559433105e-02 5.86 4.731976820e-02 5.88 4.895418633e-02 5.90 5.049925837e-02 5.92 5.178720459e-02 5.94 5.058294902e-02 5.96 4.117202088e-02 5.98 1.911397973e-02 6.00 1.358001252e-24