# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Jang-H-S-Seol-D-Lee-B-J--Mg-Zn-Ca # implementation = 2019--Jang-H-S--Mg-Zn-Ca--LAMMPS--ipr1 # composition = Ca2Zn # 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 nan 0.92 nan 0.94 nan 0.96 nan 0.98 nan 1.00 nan 1.02 nan 1.04 2.569926741e+02 1.06 2.435386716e+02 1.08 2.307563167e+02 1.10 2.186130837e+02 1.12 2.070779844e+02 1.14 1.961214975e+02 1.16 1.857155002e+02 1.18 1.758332035e+02 1.20 1.664490900e+02 1.22 1.575388552e+02 1.24 1.490793507e+02 1.26 1.410485305e+02 1.28 1.334253999e+02 1.30 1.261899659e+02 1.32 1.193231911e+02 1.34 1.128069482e+02 1.36 1.066239784e+02 1.38 1.007578499e+02 1.40 9.519291959e+01 1.42 8.991429598e+01 1.44 8.490780378e+01 1.46 8.015995034e+01 1.48 7.565789351e+01 1.50 7.138941099e+01 1.52 6.734287110e+01 1.54 6.350720492e+01 1.56 5.987187970e+01 1.58 5.642687350e+01 1.60 5.316265101e+01 1.62 5.007014051e+01 1.64 4.714071182e+01 1.66 4.436615541e+01 1.68 4.173866234e+01 1.70 3.925080522e+01 1.72 3.689552006e+01 1.74 3.466608888e+01 1.76 3.255612322e+01 1.78 3.055954843e+01 1.80 2.867058856e+01 1.82 2.688375216e+01 1.84 2.519381855e+01 1.86 2.359582486e+01 1.88 2.208505364e+01 1.90 2.065702102e+01 1.92 1.930746550e+01 1.94 1.803233718e+01 1.96 1.682778757e+01 1.98 1.569015986e+01 2.00 1.461597961e+01 2.02 1.360194591e+01 2.04 1.264492302e+01 2.06 1.174193226e+01 2.08 1.089014443e+01 2.10 1.008687251e+01 2.12 9.329564719e+00 2.14 8.615797930e+00 2.16 7.943271362e+00 2.18 7.309800598e+00 2.20 6.713311881e+00 2.22 6.151836681e+00 2.24 5.623506526e+00 2.26 5.126548071e+00 2.28 4.659278419e+00 2.30 4.220100649e+00 2.32 3.807499573e+00 2.34 3.420037688e+00 2.36 3.056351329e+00 2.38 2.715147001e+00 2.40 2.395197897e+00 2.42 2.095340574e+00 2.44 1.814471799e+00 2.46 1.551545538e+00 2.48 1.305570103e+00 2.50 1.075605428e+00 2.52 8.607604810e-01 2.54 6.601908017e-01 2.56 4.730961596e-01 2.58 2.987183250e-01 2.60 1.363389518e-01 2.62 -1.472244048e-02 2.64 -1.551103805e-01 2.66 -2.854352703e-01 2.68 -4.062751161e-01 2.70 -5.181771780e-01 2.72 -6.216595351e-01 2.74 -7.172125759e-01 2.76 -8.053004129e-01 2.78 -8.863622298e-01 2.80 -9.608135589e-01 2.82 -1.029047498e+00 2.84 -1.091435865e+00 2.86 -1.148330295e+00 2.88 -1.200063284e+00 2.90 -1.246949181e+00 2.92 -1.289285127e+00 2.94 -1.327351951e+00 2.96 -1.361415018e+00 2.98 -1.391725039e+00 3.00 -1.418518832e+00 3.02 -1.442020056e+00 3.04 -1.462439896e+00 3.06 -1.479977722e+00 3.08 -1.494821714e+00 3.10 -1.507149447e+00 3.12 -1.517128458e+00 3.14 -1.524916778e+00 3.16 -1.530663434e+00 3.18 -1.534508932e+00 3.20 -1.536585712e+00 3.22 -1.537018576e+00 3.24 -1.535925106e+00 3.26 -1.533416043e+00 3.28 -1.529595664e+00 3.30 -1.524562124e+00 3.32 -1.518407796e+00 3.34 -1.511219579e+00 3.36 -1.503079196e+00 3.38 -1.494063483e+00 3.40 -1.484244650e+00 3.42 -1.473690539e+00 3.44 -1.462464862e+00 3.46 -1.450627432e+00 3.48 -1.438234377e+00 3.50 -1.425338344e+00 3.52 -1.411988696e+00 3.54 -1.398231693e+00 3.56 -1.384110667e+00 3.58 -1.369666187e+00 3.60 -1.354936214e+00 3.62 -1.339956250e+00 3.64 -1.324759476e+00 3.66 -1.309376888e+00 3.68 -1.293837416e+00 3.70 -1.278168049e+00 3.72 -1.262393943e+00 3.74 -1.246538528e+00 3.76 -1.230623611e+00 3.78 -1.214669464e+00 3.80 -1.198694923e+00 3.82 -1.182717464e+00 3.84 -1.166753291e+00 3.86 -1.150817404e+00 3.88 -1.134923676e+00 3.90 -1.119084921e+00 3.92 -1.103312953e+00 3.94 -1.087618651e+00 3.96 -1.072012016e+00 3.98 -1.056502219e+00 4.00 -1.041097659e+00 4.02 -1.025806009e+00 4.04 -1.010634258e+00 4.06 -9.955887571e-01 4.08 -9.806752580e-01 4.10 -9.658989523e-01 4.12 -9.512645066e-01 4.14 -9.367760962e-01 4.16 -9.224374373e-01 4.18 -9.082518169e-01 4.20 -8.942221207e-01 4.22 -8.803508604e-01 4.24 -8.666401980e-01 4.26 -8.530919704e-01 4.28 -8.397077104e-01 4.30 -8.264886688e-01 4.32 -8.134358332e-01 4.34 -8.005499470e-01 4.36 -7.878315266e-01 4.38 -7.752808777e-01 4.40 -7.628981109e-01 4.42 -7.506831560e-01 4.44 -7.386357755e-01 4.46 -7.267555773e-01 4.48 -7.150420270e-01 4.50 -7.034944586e-01 4.52 -6.921120853e-01 4.54 -6.808940095e-01 4.56 -6.698392316e-01 4.58 -6.589466591e-01 4.60 -6.482151144e-01 4.62 -6.376433424e-01 4.64 -6.272300179e-01 4.66 -6.169737519e-01 4.68 -6.068730979e-01 4.70 -5.969265577e-01 4.72 -5.871325868e-01 4.74 -5.774895995e-01 4.76 -5.679959735e-01 4.78 -5.586500545e-01 4.80 -5.494501599e-01 4.82 -5.403945831e-01 4.84 -5.314815965e-01 4.86 -5.227094552e-01 4.88 -5.140763999e-01 4.90 -5.055806599e-01 4.92 -4.972204552e-01 4.94 -4.889939996e-01 4.96 -4.808995027e-01 4.98 -4.729351717e-01 5.00 -4.650992137e-01 5.02 -4.573898373e-01 5.04 -4.498052543e-01 5.06 -4.423436812e-01 5.08 -4.350033405e-01 5.10 -4.277824620e-01 5.12 -4.206019649e-01 5.14 -4.082510444e-01 5.16 -3.684987097e-01 5.18 -2.739336226e-01 5.20 -1.864744582e-01 5.22 -1.827199974e-01 5.24 -1.790345082e-01 5.26 -1.754168644e-01 5.28 -1.718659553e-01 5.30 -1.683806850e-01 5.32 -1.649599726e-01 5.34 -1.616027523e-01 5.36 -1.583079731e-01 5.38 -1.550745989e-01 5.40 -1.519016080e-01 5.42 -1.487879935e-01 5.44 -1.457327628e-01 5.46 -1.427349376e-01 5.48 -1.397935538e-01 5.50 -1.369076611e-01 5.52 -1.340763235e-01 5.54 -1.312986182e-01 5.56 -1.285736365e-01 5.58 -1.259004826e-01 5.60 -1.232782744e-01 5.62 -1.207061426e-01 5.64 -1.181832312e-01 5.66 -1.157086965e-01 5.68 -1.132817079e-01 5.70 -1.109014471e-01 5.72 -1.085671080e-01 5.74 -1.062778969e-01 5.76 -1.040330319e-01 5.78 -1.018317431e-01 5.80 -9.967327219e-02 5.82 -9.755687247e-02 5.84 -9.548180861e-02 5.86 -9.344735652e-02 5.88 -9.145280320e-02 5.90 -8.949744658e-02 5.92 -8.739410766e-02 5.94 -8.278243435e-02 5.96 -6.943749022e-02 5.98 -3.870020056e-02 6.00 -4.647532063e-23