# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Sa-I-Lee-B--Fe-Ti # implementation = 2008--Sa-I--Fe-Ti--LAMMPS--ipr1 # composition = FeTi2 # 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 4.052869743e+02 0.90 3.804991417e+02 0.92 3.571298272e+02 0.94 3.351007886e+02 0.96 3.143379924e+02 0.98 2.947713922e+02 1.00 2.763347181e+02 1.02 2.589652771e+02 1.04 2.426037637e+02 1.06 2.271940808e+02 1.08 2.126831697e+02 1.10 1.990208488e+02 1.12 1.861596609e+02 1.14 1.740547284e+02 1.16 1.626636161e+02 1.18 1.519462011e+02 1.20 1.418645495e+02 1.22 1.323827998e+02 1.24 1.234670518e+02 1.26 1.150852623e+02 1.28 1.072071452e+02 1.30 9.980407768e+01 1.32 9.284901080e+01 1.34 8.631638504e+01 1.36 8.018205030e+01 1.38 7.442319004e+01 1.40 6.901824938e+01 1.42 6.394686709e+01 1.44 5.918981119e+01 1.46 5.472891786e+01 1.48 5.054703369e+01 1.50 4.662796086e+01 1.52 4.295640537e+01 1.54 3.951792796e+01 1.56 3.629889763e+01 1.58 3.328644762e+01 1.60 3.046843379e+01 1.62 2.783339517e+01 1.64 2.537051665e+01 1.66 2.306959363e+01 1.68 2.092099860e+01 1.70 1.891564947e+01 1.72 1.704497962e+01 1.74 1.530090957e+01 1.76 1.367582015e+01 1.78 1.216252710e+01 1.80 1.075425708e+01 1.82 9.444624932e+00 1.84 8.227612214e+00 1.86 7.097546840e+00 1.88 6.049083852e+00 1.90 5.077187232e+00 1.92 4.177112703e+00 1.94 3.344391449e+00 1.96 2.574814725e+00 1.98 1.864419309e+00 2.00 1.209473744e+00 2.02 6.064653342e-01 2.04 5.208783832e-02 2.06 -4.567701526e-01 2.08 -9.230362065e-01 2.10 -1.349464436e+00 2.12 -1.738645316e+00 2.14 -2.093014962e+00 2.16 -2.414863903e+00 2.18 -2.706345365e+00 2.20 -2.969483095e+00 2.22 -3.206178763e+00 2.24 -3.418218945e+00 2.26 -3.607281733e+00 2.28 -3.774942961e+00 2.30 -3.922682096e+00 2.32 -4.051887805e+00 2.34 -4.163863201e+00 2.36 -4.259830811e+00 2.38 -4.340937255e+00 2.40 -4.408257668e+00 2.42 -4.462799877e+00 2.44 -4.505508342e+00 2.46 -4.537267880e+00 2.48 -4.558907172e+00 2.50 -4.571202082e+00 2.52 -4.574878785e+00 2.54 -4.570616720e+00 2.56 -4.559051380e+00 2.58 -4.540776938e+00 2.60 -4.516348729e+00 2.62 -4.486285598e+00 2.64 -4.451072101e+00 2.66 -4.411160601e+00 2.68 -4.366973227e+00 2.70 -4.318903732e+00 2.72 -4.267319252e+00 2.74 -4.212561950e+00 2.76 -4.154950582e+00 2.78 -4.094781965e+00 2.80 -4.032332369e+00 2.82 -3.967858824e+00 2.84 -3.901600362e+00 2.86 -3.833779179e+00 2.88 -3.764601736e+00 2.90 -3.694259804e+00 2.92 -3.622931438e+00 2.94 -3.550781905e+00 2.96 -3.477964557e+00 2.98 -3.404621653e+00 3.00 -3.330885138e+00 3.02 -3.256877370e+00 3.04 -3.182711815e+00 3.06 -3.108493694e+00 3.08 -3.034320595e+00 3.10 -2.960283047e+00 3.12 -2.886465063e+00 3.14 -2.812944647e+00 3.16 -2.739794264e+00 3.18 -2.667081292e+00 3.20 -2.594868430e+00 3.22 -2.523214087e+00 3.24 -2.452172742e+00 3.26 -2.381795268e+00 3.28 -2.312129245e+00 3.30 -2.243219231e+00 3.32 -2.175107022e+00 3.34 -2.107831874e+00 3.36 -2.041430713e+00 3.38 -1.975938316e+00 3.40 -1.911387464e+00 3.42 -1.847809084e+00 3.44 -1.785232358e+00 3.46 -1.723684821e+00 3.48 -1.663192431e+00 3.50 -1.603779623e+00 3.52 -1.545469346e+00 3.54 -1.488283081e+00 3.56 -1.432240848e+00 3.58 -1.377361190e+00 3.60 -1.323661155e+00 3.62 -1.271156259e+00 3.64 -1.219860448e+00 3.66 -1.169786043e+00 3.68 -1.120943690e+00 3.70 -1.073342303e+00 3.72 -1.026989004e+00 3.74 -9.818890680e-01 3.76 -9.380458725e-01 3.78 -8.954608470e-01 3.80 -8.541334351e-01 3.82 -8.140610629e-01 3.84 -7.752391191e-01 3.86 -7.376609463e-01 3.88 -7.013178452e-01 3.90 -6.661990931e-01 3.92 -6.322919761e-01 3.94 -5.995818360e-01 3.96 -5.680521314e-01 3.98 -5.376845133e-01 4.00 -5.084589139e-01 4.02 -4.803536481e-01 4.04 -4.533455266e-01 4.06 -4.274099797e-01 4.08 -4.023982360e-01 4.10 -3.691108646e-01 4.12 -3.108930831e-01 4.14 -2.893462290e-01 4.16 -2.825564417e-01 4.18 -2.730239105e-01 4.20 -2.637795842e-01 4.22 -2.548152144e-01 4.24 -2.461227457e-01 4.26 -2.376943142e-01 4.28 -2.295222462e-01 4.30 -2.215990569e-01 4.32 -2.139174484e-01 4.34 -2.064703075e-01 4.36 -1.992507034e-01 4.38 -1.922518851e-01 4.40 -1.854672790e-01 4.42 -1.788904860e-01 4.44 -1.725152781e-01 4.46 -1.663355962e-01 4.48 -1.603455463e-01 4.50 -1.545393968e-01 4.52 -1.489115747e-01 4.54 -1.434566630e-01 4.56 -1.381693969e-01 4.58 -1.330446606e-01 4.60 -1.280774839e-01 4.62 -1.232630393e-01 4.64 -1.185966380e-01 4.66 -1.140737269e-01 4.68 -1.096898855e-01 4.70 -1.054408222e-01 4.72 -1.014538730e-01 4.74 -9.932733045e-02 4.76 -9.988210638e-02 4.78 -8.126584626e-02 4.80 -1.604259307e-22 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 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