# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Ko-W-S-Lee-B-J--V-Pd-Y # implementation = 2013--Ko-W-S--V-Pd-Y--LAMMPS--ipr1 # composition = V2Y # 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 1.183524990e+02 1.06 1.125700874e+02 1.08 1.070433831e+02 1.10 1.017613064e+02 1.12 9.671327027e+01 1.14 9.188915735e+01 1.16 8.727929811e+01 1.18 8.287444987e+01 1.20 7.866577704e+01 1.22 7.464483220e+01 1.24 7.080353823e+01 1.26 6.713417120e+01 1.28 6.362934413e+01 1.30 6.028199162e+01 1.32 5.708535509e+01 1.34 5.403296883e+01 1.36 5.111864671e+01 1.38 4.833646949e+01 1.40 4.568077280e+01 1.42 4.314613568e+01 1.44 4.072736959e+01 1.46 3.841950811e+01 1.48 3.621779694e+01 1.50 3.411768455e+01 1.52 3.211481315e+01 1.54 3.020501011e+01 1.56 2.838427986e+01 1.58 2.664879608e+01 1.60 2.499489428e+01 1.62 2.341906478e+01 1.64 2.191794591e+01 1.66 2.048831764e+01 1.68 1.912709544e+01 1.70 1.783132441e+01 1.72 1.659817374e+01 1.74 1.542493137e+01 1.76 1.430899889e+01 1.78 1.324788672e+01 1.80 1.223920948e+01 1.82 1.128068155e+01 1.84 1.037011286e+01 1.86 9.505404827e+00 1.88 8.684546554e+00 1.90 7.905611096e+00 1.92 7.166751962e+00 1.94 6.466199742e+00 1.96 5.802258891e+00 1.98 5.173304650e+00 2.00 4.577780100e+00 2.02 4.014193350e+00 2.04 3.481114839e+00 2.06 2.977174759e+00 2.08 2.501060586e+00 2.10 2.051514721e+00 2.12 1.627332223e+00 2.14 1.227358650e+00 2.16 8.504879802e-01 2.18 4.956606280e-01 2.20 1.618615418e-01 2.22 -1.518816197e-01 2.24 -4.465002334e-01 2.26 -7.228863861e-01 2.28 -9.818944784e-01 2.30 -1.224342762e+00 2.32 -1.451014815e+00 2.34 -1.662660953e+00 2.36 -1.859999587e+00 2.38 -2.043718520e+00 2.40 -2.214476197e+00 2.42 -2.372902897e+00 2.44 -2.519601881e+00 2.46 -2.655150494e+00 2.48 -2.780101218e+00 2.50 -2.894982687e+00 2.52 -3.000300657e+00 2.54 -3.096538940e+00 2.56 -3.184160297e+00 2.58 -3.263607302e+00 2.60 -3.335303160e+00 2.62 -3.399652503e+00 2.64 -3.457042150e+00 2.66 -3.507841834e+00 2.68 -3.552404902e+00 2.70 -3.591068992e+00 2.72 -3.624156673e+00 2.74 -3.651976065e+00 2.76 -3.674821441e+00 2.78 -3.692973788e+00 2.80 -3.706701363e+00 2.82 -3.716260218e+00 2.84 -3.721894705e+00 2.86 -3.723837960e+00 2.88 -3.722312373e+00 2.90 -3.717530035e+00 2.92 -3.709693163e+00 2.94 -3.698994520e+00 2.96 -3.685617807e+00 2.98 -3.669738045e+00 3.00 -3.651521939e+00 3.02 -3.631128229e+00 3.04 -3.608708031e+00 3.06 -3.584405154e+00 3.08 -3.558356414e+00 3.10 -3.532994174e+00 3.12 -3.536435996e+00 3.14 -3.537107284e+00 3.16 -3.505255982e+00 3.18 -3.472204430e+00 3.20 -3.438055747e+00 3.22 -3.402907821e+00 3.24 -3.366853535e+00 3.26 -3.329980982e+00 3.28 -3.292373675e+00 3.30 -3.254110744e+00 3.32 -3.215267128e+00 3.34 -3.175913760e+00 3.36 -3.136117741e+00 3.38 -3.095942511e+00 3.40 -3.055448014e+00 3.42 -3.014690848e+00 3.44 -2.973724420e+00 3.46 -2.932599089e+00 3.48 -2.891362299e+00 3.50 -2.850058719e+00 3.52 -2.808730364e+00 3.54 -2.767416719e+00 3.56 -2.726154853e+00 3.58 -2.684979537e+00 3.60 -2.643923344e+00 3.62 -2.603016756e+00 3.64 -2.562288261e+00 3.66 -2.521764450e+00 3.68 -2.481470102e+00 3.70 -2.441428278e+00 3.72 -2.401660397e+00 3.74 -2.362186320e+00 3.76 -2.323024426e+00 3.78 -2.284191682e+00 3.80 -2.245703717e+00 3.82 -2.207574883e+00 3.84 -2.169818326e+00 3.86 -2.132446042e+00 3.88 -2.095468939e+00 3.90 -2.058896890e+00 3.92 -2.022738789e+00 3.94 -1.987002600e+00 3.96 -1.951695409e+00 3.98 -1.916823469e+00 4.00 -1.882392245e+00 4.02 -1.848406457e+00 4.04 -1.814870122e+00 4.06 -1.781786590e+00 4.08 -1.749158584e+00 4.10 -1.716988236e+00 4.12 -1.685277120e+00 4.14 -1.654026283e+00 4.16 -1.623236281e+00 4.18 -1.592907200e+00 4.20 -1.563038696e+00 4.22 -1.533630009e+00 4.24 -1.504680000e+00 4.26 -1.476187167e+00 4.28 -1.448149675e+00 4.30 -1.420565372e+00 4.32 -1.393431815e+00 4.34 -1.366746290e+00 4.36 -1.340505825e+00 4.38 -1.314707218e+00 4.40 -1.289347044e+00 4.42 -1.264421682e+00 4.44 -1.239927322e+00 4.46 -1.215859983e+00 4.48 -1.192215529e+00 4.50 -1.168989681e+00 4.52 -1.146178028e+00 4.54 -1.123776043e+00 4.56 -1.101779091e+00 4.58 -1.080182440e+00 4.60 -1.058981275e+00 4.62 -1.038170703e+00 4.64 -1.017745766e+00 4.66 -9.977014467e-01 4.68 -9.780326801e-01 4.70 -9.587343581e-01 4.72 -9.398013388e-01 4.74 -9.212284526e-01 4.76 -9.030105093e-01 4.78 -8.851423040e-01 4.80 -8.676186228e-01 4.82 -8.504342486e-01 4.84 -8.335839660e-01 4.86 -8.170625661e-01 4.88 -8.008648512e-01 4.90 -7.849856389e-01 4.92 -7.694197661e-01 4.94 -7.541620928e-01 4.96 -7.392075055e-01 4.98 -7.245509201e-01 5.00 -7.101872854e-01 5.02 -6.961115859e-01 5.04 -6.823188437e-01 5.06 -6.688041216e-01 5.08 -6.555625251e-01 5.10 -6.425892043e-01 5.12 -6.298783536e-01 5.14 -6.173590375e-01 5.16 -6.047533574e-01 5.18 -5.918305290e-01 5.20 -5.795311370e-01 5.22 -5.681404346e-01 5.24 -5.569829814e-01 5.26 -5.460544209e-01 5.28 -5.353504504e-01 5.30 -5.248668219e-01 5.32 -5.145993425e-01 5.34 -5.045438753e-01 5.36 -4.946963400e-01 5.38 -4.850527128e-01 5.40 -4.756090272e-01 5.42 -4.663613741e-01 5.44 -4.573059019e-01 5.46 -4.484388166e-01 5.48 -4.397563824e-01 5.50 -4.312549207e-01 5.52 -4.229308110e-01 5.54 -4.147804904e-01 5.56 -4.068004531e-01 5.58 -3.989872511e-01 5.60 -3.913374929e-01 5.62 -3.838478441e-01 5.64 -3.765150265e-01 5.66 -3.693358181e-01 5.68 -3.623070525e-01 5.70 -3.554256186e-01 5.72 -3.486884601e-01 5.74 -3.420925753e-01 5.76 -3.356350160e-01 5.78 -3.293128875e-01 5.80 -3.231233482e-01 5.82 -3.170636084e-01 5.84 -3.111309304e-01 5.86 -3.053226275e-01 5.88 -2.996360636e-01 5.90 -2.940686526e-01 5.92 -2.885387008e-01 5.94 -2.818383728e-01 5.96 -2.650537107e-01 5.98 -1.891446567e-01 6.00 -5.873190783e-22