# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = W2Zr # 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 2025-12-17 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 2.538959519e+02 0.98 2.360183850e+02 1.00 2.200991186e+02 1.02 2.055120615e+02 1.04 1.926700534e+02 1.06 1.811727158e+02 1.08 1.708030787e+02 1.10 1.610691003e+02 1.12 1.525065061e+02 1.14 1.439028205e+02 1.16 1.352664342e+02 1.18 1.274264568e+02 1.20 1.200492427e+02 1.22 1.128911987e+02 1.24 1.063246403e+02 1.26 1.003167880e+02 1.28 9.468533567e+01 1.30 8.941691622e+01 1.32 8.467999516e+01 1.34 8.038134677e+01 1.36 7.617639377e+01 1.38 7.221402741e+01 1.40 6.841173541e+01 1.42 6.496830790e+01 1.44 6.181108904e+01 1.46 5.861157246e+01 1.48 5.535322174e+01 1.50 5.209714863e+01 1.52 4.889930318e+01 1.54 4.588344695e+01 1.56 4.305942010e+01 1.58 4.030587691e+01 1.60 3.757273334e+01 1.62 3.496163551e+01 1.64 3.256184715e+01 1.66 3.029270020e+01 1.68 2.804525010e+01 1.70 2.590646954e+01 1.72 2.400524533e+01 1.74 2.226154453e+01 1.76 2.056238495e+01 1.78 1.892777805e+01 1.80 1.737468216e+01 1.82 1.590779053e+01 1.84 1.455710569e+01 1.86 1.332905121e+01 1.88 1.217307448e+01 1.90 1.102447968e+01 1.92 9.929933978e+00 1.94 9.009628053e+00 1.96 8.260660224e+00 1.98 7.578255295e+00 2.00 6.886092740e+00 2.02 6.217732956e+00 2.04 5.621957725e+00 2.06 5.105175486e+00 2.08 4.650438112e+00 2.10 4.116878747e+00 2.12 3.488931600e+00 2.14 2.848253846e+00 2.16 2.276969742e+00 2.18 1.748286626e+00 2.20 1.219019128e+00 2.22 7.035759400e-01 2.24 2.316983906e-01 2.26 -2.021857430e-01 2.28 -6.375192595e-01 2.30 -1.335847452e+00 2.32 -1.992434712e+00 2.34 -2.616582120e+00 2.36 -3.178556767e+00 2.38 -3.718570791e+00 2.40 -4.223504827e+00 2.42 -4.561955246e+00 2.44 -4.838765887e+00 2.46 -5.099687200e+00 2.48 -5.359511604e+00 2.50 -5.557568222e+00 2.52 -5.715055838e+00 2.54 -5.874251966e+00 2.56 -6.005457841e+00 2.58 -6.119727625e+00 2.60 -6.209322352e+00 2.62 -6.312880365e+00 2.64 -6.434250483e+00 2.66 -6.552468679e+00 2.68 -6.656761915e+00 2.70 -6.734972166e+00 2.72 -6.781152401e+00 2.74 -6.809362173e+00 2.76 -6.832157495e+00 2.78 -6.849695294e+00 2.80 -6.859817760e+00 2.82 -6.864785791e+00 2.84 -6.876028001e+00 2.86 -6.886205188e+00 2.88 -6.869294723e+00 2.90 -6.823669988e+00 2.92 -6.780403406e+00 2.94 -6.750446404e+00 2.96 -6.714276167e+00 2.98 -6.644699737e+00 3.00 -6.530056696e+00 3.02 -6.420362332e+00 3.04 -6.371440468e+00 3.06 -6.371258409e+00 3.08 -6.371255259e+00 3.10 -6.326867988e+00 3.12 -6.210754247e+00 3.14 -6.043817834e+00 3.16 -5.875603742e+00 3.18 -5.752019893e+00 3.20 -5.684590576e+00 3.22 -5.645492726e+00 3.24 -5.615740427e+00 3.26 -5.591728677e+00 3.28 -5.571217628e+00 3.30 -5.540418081e+00 3.32 -5.533523522e+00 3.34 -5.509905044e+00 3.36 -5.359467775e+00 3.38 -5.163573517e+00 3.40 -4.979155871e+00 3.42 -4.814644230e+00 3.44 -4.666540559e+00 3.46 -4.530201340e+00 3.48 -4.400121615e+00 3.50 -4.278308372e+00 3.52 -4.170268192e+00 3.54 -4.085938964e+00 3.56 -4.040086875e+00 3.58 -4.031493464e+00 3.60 -4.040767540e+00 3.62 -4.046477256e+00 3.64 -4.026663348e+00 3.66 -3.974221523e+00 3.68 -3.903415616e+00 3.70 -3.830982790e+00 3.72 -3.775016112e+00 3.74 -3.743539172e+00 3.76 -3.720321730e+00 3.78 -3.680574276e+00 3.80 -3.628571322e+00 3.82 -3.575343679e+00 3.84 -3.458044833e+00 3.86 -3.222998607e+00 3.88 -2.956812805e+00 3.90 -2.696611667e+00 3.92 -2.556041276e+00 3.94 -2.478814933e+00 3.96 -2.403479117e+00 3.98 -2.346515995e+00 4.00 -2.308314701e+00 4.02 -2.282673609e+00 4.04 -2.265162827e+00 4.06 -2.252156563e+00 4.08 -2.240131409e+00 4.10 -2.225921131e+00 4.12 -2.208027132e+00 4.14 -2.187412270e+00 4.16 -2.165423340e+00 4.18 -2.143589232e+00 4.20 -2.123666642e+00 4.22 -2.107255594e+00 4.24 -2.094527159e+00 4.26 -2.085313537e+00 4.28 -2.079274958e+00 4.30 -2.075682099e+00 4.32 -2.073403337e+00 4.34 -2.072007633e+00 4.36 -2.070655574e+00 4.38 -2.068304937e+00 4.40 -2.063993421e+00 4.42 -2.056830405e+00 4.44 -2.045946328e+00 4.46 -2.030747737e+00 4.48 -2.011731745e+00 4.50 -1.990003733e+00 4.52 -1.966756264e+00 4.54 -1.943209671e+00 4.56 -1.920620721e+00 4.58 -1.899638279e+00 4.60 -1.879544773e+00 4.62 -1.859331402e+00 4.64 -1.837843673e+00 4.66 -1.813823003e+00 4.68 -1.785968110e+00 4.70 -1.754026608e+00 4.72 -1.719249964e+00 4.74 -1.683042540e+00 4.76 -1.646789193e+00 4.78 -1.612013176e+00 4.80 -1.580455095e+00 4.82 -1.551844025e+00 4.84 -1.524067436e+00 4.86 -1.494769788e+00 4.88 -1.461383424e+00 4.90 -1.421251083e+00 4.92 -1.371727749e+00 4.94 -1.314249571e+00 4.96 -1.254588948e+00 4.98 -1.202316160e+00 5.00 -1.165840707e+00 5.02 -1.150885627e+00 5.04 -1.159720992e+00 5.06 -1.185841583e+00 5.08 -1.219526031e+00 5.10 -1.249939306e+00 5.12 -1.266517197e+00 5.14 -1.259702393e+00 5.16 -1.224635350e+00 5.18 -1.167626733e+00 5.20 -1.099763642e+00 5.22 -1.033920785e+00 5.24 -9.686577018e-01 5.26 -9.018850933e-01 5.28 -8.466665532e-01 5.30 -8.103396661e-01 5.32 -7.919496718e-01 5.34 -7.850743056e-01 5.36 -7.812587365e-01 5.38 -7.738502058e-01 5.40 -7.652357834e-01 5.42 -7.558659743e-01 5.44 -7.456814150e-01 5.46 -7.346402430e-01 5.48 -7.226710817e-01 5.50 -7.096847172e-01 5.52 -6.955727042e-01 5.54 -6.802087790e-01 5.56 -6.635099469e-01 5.58 -6.454958107e-01 5.60 -6.262150329e-01 5.62 -6.057122666e-01 5.64 -5.840366821e-01 5.66 -5.612370571e-01 5.68 -5.375598324e-01 5.70 -5.134269313e-01 5.72 -4.892018303e-01 5.74 -4.650337317e-01 5.76 -4.410815180e-01 5.78 -4.175530571e-01 5.80 -3.946770977e-01 5.82 -3.724935479e-01 5.84 -3.508182114e-01 5.86 -3.294195812e-01 5.88 -3.081207756e-01 5.90 -2.868384974e-01 5.92 -2.655310148e-01 5.94 -2.441540975e-01 5.96 -2.226258075e-01 5.98 -2.008655593e-01 6.00 -1.787838847e-01