# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Kang-K-H-Sa-I-Lee-J-C-et-al--Cu-Zr-Ag # implementation = 2009--Kang-K-H--Cu-Zr-Ag--LAMMPS--ipr1 # composition = AgCu2 # 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 2022-05-24 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 8.473746076e+02 0.92 7.860017998e+02 0.94 7.288765663e+02 0.96 6.757145937e+02 0.98 6.262500742e+02 1.00 5.802345288e+02 1.02 5.374357068e+02 1.04 4.976365521e+02 1.06 4.606342326e+02 1.08 4.262392334e+02 1.10 3.942745038e+02 1.12 3.645746582e+02 1.14 3.369852286e+02 1.16 3.113619618e+02 1.18 2.875701617e+02 1.20 2.654840742e+02 1.22 2.449863079e+02 1.24 2.259672942e+02 1.26 2.083247800e+02 1.28 1.919633526e+02 1.30 1.767939952e+02 1.32 1.627336700e+02 1.34 1.497049281e+02 1.36 1.376355444e+02 1.38 1.264581752e+02 1.40 1.161100381e+02 1.42 1.065326123e+02 1.44 9.767135777e+01 1.46 8.947545302e+01 1.48 8.189754913e+01 1.50 7.489353964e+01 1.52 6.842234581e+01 1.54 6.244571515e+01 1.56 5.692803311e+01 1.58 5.183614733e+01 1.60 4.713920268e+01 1.62 4.280848748e+01 1.64 3.881728966e+01 1.66 3.514076202e+01 1.68 3.175579664e+01 1.70 2.864090735e+01 1.72 2.577611979e+01 1.74 2.314286897e+01 1.76 2.072390331e+01 1.78 1.850319507e+01 1.80 1.646585689e+01 1.82 1.459806352e+01 1.84 1.288697898e+01 1.86 1.132068856e+01 1.88 9.888135155e+00 1.90 8.579060056e+00 1.92 7.383947605e+00 1.94 6.293973505e+00 1.96 5.300956745e+00 1.98 4.397314619e+00 2.00 3.576020821e+00 2.02 2.830566439e+00 2.04 2.154923472e+00 2.06 1.543510908e+00 2.08 9.911631043e-01 2.10 4.931002559e-01 2.12 4.490096804e-02 2.14 -3.575233385e-01 2.16 -7.179522830e-01 2.18 -1.039878678e+00 2.20 -1.326529213e+00 2.22 -1.580883687e+00 2.24 -1.805692883e+00 2.26 -2.003495245e+00 2.28 -2.176632361e+00 2.30 -2.327263363e+00 2.32 -2.457378345e+00 2.34 -2.568810807e+00 2.36 -2.663249239e+00 2.38 -2.742247891e+00 2.40 -2.807236758e+00 2.42 -2.859530881e+00 2.44 -2.900338974e+00 2.46 -2.930771421e+00 2.48 -2.951847729e+00 2.50 -2.964503420e+00 2.52 -2.969596431e+00 2.54 -2.967913064e+00 2.56 -2.960173484e+00 2.58 -2.947036831e+00 2.60 -2.929105956e+00 2.62 -2.906931800e+00 2.64 -2.881017465e+00 2.66 -2.851821974e+00 2.68 -2.819763753e+00 2.70 -2.785223861e+00 2.72 -2.748548971e+00 2.74 -2.710054129e+00 2.76 -2.670025309e+00 2.78 -2.628721772e+00 2.80 -2.586378246e+00 2.82 -2.543206940e+00 2.84 -2.499399403e+00 2.86 -2.455128243e+00 2.88 -2.410548709e+00 2.90 -2.365800155e+00 2.92 -2.321007384e+00 2.94 -2.276281892e+00 2.96 -2.231723012e+00 2.98 -2.187418963e+00 3.00 -2.143447828e+00 3.02 -2.099878435e+00 3.04 -2.056771184e+00 3.06 -2.014178799e+00 3.08 -1.972147017e+00 3.10 -1.930715229e+00 3.12 -1.889917053e+00 3.14 -1.849780878e+00 3.16 -1.810330347e+00 3.18 -1.771584804e+00 3.20 -1.733559709e+00 3.22 -1.696267007e+00 3.24 -1.659715471e+00 3.26 -1.623911016e+00 3.28 -1.588856978e+00 3.30 -1.554554380e+00 3.32 -1.521002159e+00 3.34 -1.488197386e+00 3.36 -1.456135456e+00 3.38 -1.424810267e+00 3.40 -1.394214374e+00 3.42 -1.364339138e+00 3.44 -1.335174853e+00 3.46 -1.306710861e+00 3.48 -1.278935660e+00 3.50 -1.251837001e+00 3.52 -1.225401965e+00 3.54 -1.199617048e+00 3.56 -1.174468224e+00 3.58 -1.149941011e+00 3.60 -1.126020523e+00 3.62 -1.102691521e+00 3.64 -1.079938464e+00 3.66 -1.057745545e+00 3.68 -1.036096731e+00 3.70 -1.014975802e+00 3.72 -9.943663852e-01 3.74 -9.742519872e-01 3.76 -9.546160278e-01 3.78 -9.354418728e-01 3.80 -9.167128681e-01 3.82 -8.984123741e-01 3.84 -8.805238018e-01 3.86 -8.630306512e-01 3.88 -8.459165518e-01 3.90 -8.291653053e-01 3.92 -8.127609316e-01 3.94 -7.966877171e-01 3.96 -7.809302660e-01 3.98 -7.654735537e-01 4.00 -7.503029827e-01 4.02 -7.354044401e-01 4.04 -7.207643558e-01 4.06 -7.063697615e-01 4.08 -6.922083480e-01 4.10 -6.782685217e-01 4.12 -6.645394573e-01 4.14 -6.510111463e-01 4.16 -6.376744400e-01 4.18 -6.245210854e-01 4.20 -6.115437529e-01 4.22 -5.987360543e-01 4.24 -5.860925508e-01 4.26 -5.734917856e-01 4.28 -5.584312220e-01 4.30 -5.326190495e-01 4.32 -4.883852534e-01 4.34 -4.657151801e-01 4.36 -4.541612868e-01 4.38 -4.428362948e-01 4.40 -4.317398451e-01 4.42 -4.208712373e-01 4.44 -4.102294320e-01 4.46 -3.998130602e-01 4.48 -3.896204383e-01 4.50 -3.796495883e-01 4.52 -3.698982610e-01 4.54 -3.603639618e-01 4.56 -3.510439786e-01 4.58 -3.419354091e-01 4.60 -3.330351894e-01 4.62 -3.243401204e-01 4.64 -3.158468936e-01 4.66 -3.075521146e-01 4.68 -2.994523251e-01 4.70 -2.915440219e-01 4.72 -2.838236740e-01 4.74 -2.762877375e-01 4.76 -2.689326681e-01 4.78 -2.617549316e-01 4.80 -2.547510127e-01 4.82 -2.479174218e-01 4.84 -2.412507010e-01 4.86 -2.347474283e-01 4.88 -2.284042209e-01 4.90 -2.222177383e-01 4.92 -2.157138730e-01 4.94 -2.029649836e-01 4.96 -1.685963230e-01 4.98 -9.239184649e-02 5.00 -6.798922648e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00