# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti # implementation = 2016--Kim-Y-K--Al-Ti--LAMMPS--ipr1 # composition = Al2Ti # 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 5.700100060e+02 0.90 5.365856342e+02 0.92 5.050197891e+02 0.94 4.752125355e+02 0.96 4.470691786e+02 0.98 4.204999944e+02 1.00 3.954199746e+02 1.02 3.717485836e+02 1.04 3.494095283e+02 1.06 3.283305395e+02 1.08 3.084431641e+02 1.10 2.896825680e+02 1.12 2.719873491e+02 1.14 2.552993594e+02 1.16 2.395635366e+02 1.18 2.247277438e+02 1.20 2.107426178e+02 1.22 1.975614250e+02 1.24 1.851399241e+02 1.26 1.734362368e+02 1.28 1.624107242e+02 1.30 1.520258699e+02 1.32 1.422461694e+02 1.34 1.330380242e+02 1.36 1.243696428e+02 1.38 1.162109450e+02 1.40 1.085334727e+02 1.42 1.013103043e+02 1.44 9.451597409e+01 1.46 8.812639523e+01 1.48 8.211878724e+01 1.50 7.647160688e+01 1.52 7.116448272e+01 1.54 6.617815319e+01 1.56 6.149440761e+01 1.58 5.709603052e+01 1.60 5.296674868e+01 1.62 4.909118100e+01 1.64 4.545479098e+01 1.66 4.204384167e+01 1.68 3.884535288e+01 1.70 3.584706078e+01 1.72 3.303737947e+01 1.74 3.040536468e+01 1.76 2.794067922e+01 1.78 2.563356039e+01 1.80 2.347478902e+01 1.82 2.145566015e+01 1.84 1.956795524e+01 1.86 1.780391590e+01 1.88 1.615621892e+01 1.90 1.461795269e+01 1.92 1.318259481e+01 1.94 1.184399096e+01 1.96 1.059633478e+01 1.98 9.434148922e+00 2.00 8.352267053e+00 2.02 7.345816827e+00 2.04 6.410203769e+00 2.06 5.541096001e+00 2.08 4.734409807e+00 2.10 3.986295953e+00 2.12 3.293126754e+00 2.14 2.651483813e+00 2.16 2.058146435e+00 2.18 1.510080660e+00 2.20 1.004428886e+00 2.22 5.385000482e-01 2.24 1.097603338e-01 2.26 -2.841756096e-01 2.28 -6.455529808e-01 2.30 -9.764846830e-01 2.32 -1.278958760e+00 2.34 -1.554845427e+00 2.36 -1.805904115e+00 2.38 -2.033817068e+00 2.40 -2.240168954e+00 2.42 -2.426272416e+00 2.44 -2.593592706e+00 2.46 -2.743420574e+00 2.48 -2.876968491e+00 2.50 -2.995375126e+00 2.52 -3.099709583e+00 2.54 -3.190975399e+00 2.56 -3.270114317e+00 2.58 -3.338009859e+00 2.60 -3.395490690e+00 2.62 -3.443333805e+00 2.64 -3.482267532e+00 2.66 -3.512974369e+00 2.68 -3.536093661e+00 2.70 -3.552224128e+00 2.72 -3.561926253e+00 2.74 -3.565724530e+00 2.76 -3.564109593e+00 2.78 -3.557540216e+00 2.80 -3.546445207e+00 2.82 -3.531225191e+00 2.84 -3.512254290e+00 2.86 -3.489881712e+00 2.88 -3.464433244e+00 2.90 -3.436215113e+00 2.92 -3.405531904e+00 2.94 -3.372640356e+00 2.96 -3.337723570e+00 2.98 -3.301055185e+00 3.00 -3.262847384e+00 3.02 -3.223297240e+00 3.04 -3.182587650e+00 3.06 -3.140888206e+00 3.08 -3.098356016e+00 3.10 -3.055136479e+00 3.12 -3.011364013e+00 3.14 -2.967162739e+00 3.16 -2.922647122e+00 3.18 -2.877922579e+00 3.20 -2.833086044e+00 3.22 -2.788226503e+00 3.24 -2.743425497e+00 3.26 -2.698757586e+00 3.28 -2.654290799e+00 3.30 -2.610087040e+00 3.32 -2.566202482e+00 3.34 -2.522687927e+00 3.36 -2.479589148e+00 3.38 -2.436947210e+00 3.40 -2.394798765e+00 3.42 -2.353176338e+00 3.44 -2.312108582e+00 3.46 -2.271620530e+00 3.48 -2.231733818e+00 3.50 -2.192466905e+00 3.52 -2.153835271e+00 3.54 -2.115851609e+00 3.56 -2.078525996e+00 3.58 -2.041866065e+00 3.60 -2.005877157e+00 3.62 -1.970562470e+00 3.64 -1.935923197e+00 3.66 -1.901958657e+00 3.68 -1.868666423e+00 3.70 -1.836042438e+00 3.72 -1.804081133e+00 3.74 -1.772775532e+00 3.76 -1.742117365e+00 3.78 -1.712097169e+00 3.80 -1.682704389e+00 3.82 -1.653927480e+00 3.84 -1.625754006e+00 3.86 -1.598170734e+00 3.88 -1.571163738e+00 3.90 -1.544718487e+00 3.92 -1.518819952e+00 3.94 -1.493452693e+00 3.96 -1.468600958e+00 3.98 -1.444248778e+00 4.00 -1.420380063e+00 4.02 -1.396978686e+00 4.04 -1.374028583e+00 4.06 -1.351513832e+00 4.08 -1.329426312e+00 4.10 -1.308318565e+00 4.12 -1.289016895e+00 4.14 -1.256145980e+00 4.16 -1.205806758e+00 4.18 -1.183653145e+00 4.20 -1.161885077e+00 4.22 -1.140497830e+00 4.24 -1.119486584e+00 4.26 -1.098846427e+00 4.28 -1.078572369e+00 4.30 -1.058659349e+00 4.32 -1.039102247e+00 4.34 -1.019895892e+00 4.36 -1.001035072e+00 4.38 -9.825145445e-01 4.40 -9.643290416e-01 4.42 -9.464732828e-01 4.44 -9.289419807e-01 4.46 -9.117298495e-01 4.48 -8.948316127e-01 4.50 -8.782420095e-01 4.52 -8.619558015e-01 4.54 -8.459677789e-01 4.56 -8.302727661e-01 4.58 -8.148656267e-01 4.60 -7.997412682e-01 4.62 -7.848946463e-01 4.64 -7.703207691e-01 4.66 -7.560147001e-01 4.68 -7.419715616e-01 4.70 -7.281865372e-01 4.72 -7.137017216e-01 4.74 -6.860741493e-01 4.76 -6.058978156e-01 4.78 -3.801092681e-01 4.80 -3.029848724e-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