# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Purja-Pun-G-P-Mishin-Y--Ni-Al # implementation = 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1 # composition = AlNi2 # 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 1.746799854e+03 0.98 1.578971658e+03 1.00 1.424245818e+03 1.02 1.281933326e+03 1.04 1.151310128e+03 1.06 1.031627063e+03 1.08 9.221971051e+02 1.10 8.223266368e+02 1.12 7.313680653e+02 1.14 6.487355710e+02 1.16 5.738484059e+02 1.18 5.061615122e+02 1.20 4.451769463e+02 1.22 3.903785493e+02 1.24 3.412295028e+02 1.26 2.972574825e+02 1.28 2.580519795e+02 1.30 2.232121852e+02 1.32 1.923365983e+02 1.34 1.650586030e+02 1.36 1.410587682e+02 1.38 1.200307894e+02 1.40 1.016731311e+02 1.42 8.570819941e+01 1.44 7.192458714e+01 1.46 6.007849899e+01 1.48 4.993977601e+01 1.50 4.130448486e+01 1.52 3.399386956e+01 1.54 2.785173080e+01 1.56 2.273454639e+01 1.58 1.849993517e+01 1.60 1.500700599e+01 1.62 1.213290152e+01 1.64 9.777551848e+00 1.66 7.853023155e+00 1.68 6.277966396e+00 1.70 4.980743256e+00 1.72 3.902351934e+00 1.74 2.995420649e+00 1.76 2.221436145e+00 1.78 1.547926672e+00 1.80 9.480178786e-01 1.82 4.038383008e-01 1.84 -9.264066906e-02 1.86 -5.444925272e-01 1.88 -9.534562044e-01 1.90 -1.322104158e+00 1.92 -1.653939530e+00 1.94 -1.952274219e+00 1.96 -2.220146647e+00 1.98 -2.460525388e+00 2.00 -2.676243124e+00 2.02 -2.870498125e+00 2.04 -3.046848244e+00 2.06 -3.207663879e+00 2.08 -3.353843101e+00 2.10 -3.484064852e+00 2.12 -3.597238150e+00 2.14 -3.694847231e+00 2.16 -3.780157189e+00 2.18 -3.856026907e+00 2.20 -3.923427655e+00 2.22 -3.981714926e+00 2.24 -4.030181289e+00 2.26 -4.068853335e+00 2.28 -4.098413813e+00 2.30 -4.119541966e+00 2.32 -4.132811173e+00 2.34 -4.138780533e+00 2.36 -4.138008282e+00 2.38 -4.131052953e+00 2.40 -4.118451436e+00 2.42 -4.100731833e+00 2.44 -4.078419995e+00 2.46 -4.052039323e+00 2.48 -4.022092397e+00 2.50 -3.988947507e+00 2.52 -3.952925658e+00 2.54 -3.914331821e+00 2.56 -3.873467430e+00 2.58 -3.830646339e+00 2.60 -3.786201910e+00 2.62 -3.740463115e+00 2.64 -3.693706058e+00 2.66 -3.646106985e+00 2.68 -3.597692563e+00 2.70 -3.548309041e+00 2.72 -3.497631904e+00 2.74 -3.445256623e+00 2.76 -3.390914438e+00 2.78 -3.334769107e+00 2.80 -3.277642506e+00 2.82 -3.220913591e+00 2.84 -3.166012174e+00 2.86 -3.113796937e+00 2.88 -3.064305858e+00 2.90 -3.016995454e+00 2.92 -2.971125676e+00 2.94 -2.926039241e+00 2.96 -2.881267891e+00 2.98 -2.836571302e+00 3.00 -2.791844645e+00 3.02 -2.747004974e+00 3.04 -2.701990106e+00 3.06 -2.656764023e+00 3.08 -2.611312312e+00 3.10 -2.565631767e+00 3.12 -2.519710412e+00 3.14 -2.473518167e+00 3.16 -2.427007885e+00 3.18 -2.380125066e+00 3.20 -2.332819890e+00 3.22 -2.285032170e+00 3.24 -2.236715673e+00 3.26 -2.187855726e+00 3.28 -2.138468754e+00 3.30 -2.088597305e+00 3.32 -2.038297376e+00 3.34 -1.987624207e+00 3.36 -1.936644938e+00 3.38 -1.885441355e+00 3.40 -1.834109342e+00 3.42 -1.782758116e+00 3.44 -1.731509298e+00 3.46 -1.680495979e+00 3.48 -1.629861600e+00 3.50 -1.579758622e+00 3.52 -1.530334055e+00 3.54 -1.481685493e+00 3.56 -1.433898745e+00 3.58 -1.387060694e+00 3.60 -1.341259080e+00 3.62 -1.296584319e+00 3.64 -1.253115838e+00 3.66 -1.210914952e+00 3.68 -1.170019787e+00 3.70 -1.130444447e+00 3.72 -1.092182970e+00 3.74 -1.055216066e+00 3.76 -1.019518087e+00 3.78 -9.850624340e-01 3.80 -9.518246879e-01 3.82 -9.197836720e-01 3.84 -8.889206222e-01 3.86 -8.592157374e-01 3.88 -8.306512191e-01 3.90 -8.032108858e-01 3.92 -7.768762583e-01 3.94 -7.516264382e-01 3.96 -7.274381553e-01 3.98 -7.042858055e-01 4.00 -6.821414726e-01 4.02 -6.609749454e-01 4.04 -6.407537258e-01 4.06 -6.214430396e-01 4.08 -6.030058453e-01 4.10 -5.854028578e-01 4.12 -5.685925779e-01 4.14 -5.525313183e-01 4.16 -5.371732802e-01 4.18 -5.224706121e-01 4.20 -5.083735085e-01 4.22 -4.948303188e-01 4.24 -4.817894038e-01 4.26 -4.692038227e-01 4.28 -4.570312684e-01 4.30 -4.452454432e-01 4.32 -4.338247353e-01 4.34 -4.227485183e-01 4.36 -4.119974124e-01 4.38 -4.015536439e-01 4.40 -3.914013029e-01 4.42 -3.815266314e-01 4.44 -3.719184266e-01 4.46 -3.625684081e-01 4.48 -3.534714791e-01 4.50 -3.446258632e-01 4.52 -3.360315036e-01 4.54 -3.276885519e-01 4.56 -3.195963567e-01 4.58 -3.117544948e-01 4.60 -3.041629064e-01 4.62 -2.968220013e-01 4.64 -2.897326313e-01 4.66 -2.828960838e-01 4.68 -2.763141085e-01 4.70 -2.699888301e-01 4.72 -2.639221011e-01 4.74 -2.581092142e-01 4.76 -2.525414467e-01 4.78 -2.472097996e-01 4.80 -2.421051319e-01 4.82 -2.372181773e-01 4.84 -2.325394016e-01 4.86 -2.280589639e-01 4.88 -2.237666954e-01 4.90 -2.196520319e-01 4.92 -2.157039353e-01 4.94 -2.119107637e-01 4.96 -2.082600822e-01 4.98 -2.047384781e-01 5.00 -2.013313279e-01 5.02 -1.980242906e-01 5.04 -1.948084349e-01 5.06 -1.916745713e-01 5.08 -1.886110084e-01 5.10 -1.856031139e-01 5.12 -1.826329051e-01 5.14 -1.796787593e-01 5.16 -1.767153644e-01 5.18 -1.737140435e-01 5.20 -1.706436465e-01 5.22 -1.674721589e-01 5.24 -1.641693529e-01 5.26 -1.607104422e-01 5.28 -1.570802729e-01 5.30 -1.532775436e-01 5.32 -1.493181524e-01 5.34 -1.452362836e-01 5.36 -1.410823833e-01 5.38 -1.369173987e-01 5.40 -1.328043546e-01 5.42 -1.287993190e-01 5.44 -1.249431803e-01 5.46 -1.212564850e-01 5.48 -1.177382680e-01 5.50 -1.143684774e-01 5.52 -1.111128889e-01 5.54 -1.079288842e-01 5.56 -1.047712111e-01 5.58 -1.015963093e-01 5.60 -9.836485899e-02 5.62 -9.504441773e-02 5.64 -9.160296751e-02 5.66 -8.801531284e-02 5.68 -8.426495340e-02 5.70 -8.034372473e-02 5.72 -7.625000830e-02 5.74 -7.198898760e-02 5.76 -6.757464907e-02 5.78 -6.303291319e-02 5.80 -5.840183408e-02 5.82 -5.373198132e-02 5.84 -4.908553841e-02 5.86 -4.453399646e-02 5.88 -4.015449433e-02 5.90 -3.602439241e-02 5.92 -3.221587548e-02 5.94 -2.878567140e-02 5.96 -2.577224161e-02 5.98 -2.317635237e-02 6.00 -2.101819778e-02