# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = AlTi2 # 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 9.736492977e+04 0.98 8.958271961e+04 1.00 8.245581005e+04 1.02 7.592281380e+04 1.04 6.993081030e+04 1.06 6.443122962e+04 1.08 5.938090041e+04 1.10 5.474109206e+04 1.12 5.047676394e+04 1.14 4.655220709e+04 1.16 4.293816842e+04 1.18 3.960809560e+04 1.20 3.653682942e+04 1.22 3.370152485e+04 1.24 3.108132942e+04 1.26 2.865718678e+04 1.28 2.641202673e+04 1.30 2.433014419e+04 1.32 2.239683540e+04 1.34 2.059710556e+04 1.36 1.891806944e+04 1.38 1.734786946e+04 1.40 1.587667582e+04 1.42 1.449678253e+04 1.44 1.320175867e+04 1.46 1.198581775e+04 1.48 1.084339020e+04 1.50 9.768754993e+03 1.52 8.756972389e+03 1.54 7.803694196e+03 1.56 6.904991130e+03 1.58 6.057302646e+03 1.60 5.257373307e+03 1.62 4.502204899e+03 1.64 3.789015392e+03 1.66 3.115261436e+03 1.68 2.478754431e+03 1.70 1.877454048e+03 1.72 1.313666820e+03 1.74 8.729988587e+02 1.76 5.593173238e+02 1.78 3.421808660e+02 1.80 1.972494629e+02 1.82 1.051627227e+02 1.84 5.063332084e+01 1.86 2.165516530e+01 1.88 8.836713724e+00 1.90 4.908262037e+00 1.92 4.332862443e+00 1.94 4.029117416e+00 1.96 3.704884275e+00 1.98 3.365416676e+00 2.00 3.016182981e+00 2.02 2.660761586e+00 2.04 2.301437770e+00 2.06 1.940744552e+00 2.08 1.580962092e+00 2.10 1.224288273e+00 2.12 8.763835580e-01 2.14 5.395258492e-01 2.16 2.109144133e-01 2.18 -1.087546728e-01 2.20 -4.187850920e-01 2.22 -7.187064916e-01 2.24 -1.007768125e+00 2.26 -1.284957371e+00 2.28 -1.549102140e+00 2.30 -1.799456647e+00 2.32 -2.034987041e+00 2.34 -2.255227382e+00 2.36 -2.459990453e+00 2.38 -2.649459784e+00 2.40 -2.824078295e+00 2.42 -2.984212218e+00 2.44 -3.130267664e+00 2.46 -3.264274656e+00 2.48 -3.386523143e+00 2.50 -3.496793973e+00 2.52 -3.594750470e+00 2.54 -3.680236185e+00 2.56 -3.753269929e+00 2.58 -3.814143173e+00 2.60 -3.863581983e+00 2.62 -3.902609855e+00 2.64 -3.931948713e+00 2.66 -3.952425269e+00 2.68 -3.965328906e+00 2.70 -3.971434128e+00 2.72 -3.971508892e+00 2.74 -3.966353637e+00 2.76 -3.956527619e+00 2.78 -3.940399554e+00 2.80 -3.917908099e+00 2.82 -3.889489572e+00 2.84 -3.855571029e+00 2.86 -3.816567984e+00 2.88 -3.772871488e+00 2.90 -3.724894153e+00 2.92 -3.673541939e+00 2.94 -3.619935774e+00 2.96 -3.564567725e+00 2.98 -3.508049248e+00 3.00 -3.451503927e+00 3.02 -3.394978819e+00 3.04 -3.338447564e+00 3.06 -3.281875602e+00 3.08 -3.225223429e+00 3.10 -3.168535946e+00 3.12 -3.111921150e+00 3.14 -3.055460962e+00 3.16 -2.999223779e+00 3.18 -2.943263298e+00 3.20 -2.887611777e+00 3.22 -2.832289146e+00 3.24 -2.777304941e+00 3.26 -2.722666764e+00 3.28 -2.668426969e+00 3.30 -2.614675484e+00 3.32 -2.561482599e+00 3.34 -2.508912212e+00 3.36 -2.457027152e+00 3.38 -2.405889679e+00 3.40 -2.355561329e+00 3.42 -2.305951184e+00 3.44 -2.256894571e+00 3.46 -2.208415018e+00 3.48 -2.160532366e+00 3.50 -2.113269195e+00 3.52 -2.066742519e+00 3.54 -2.018915767e+00 3.56 -1.967373325e+00 3.58 -1.912880783e+00 3.60 -1.856179015e+00 3.62 -1.798047846e+00 3.64 -1.739088264e+00 3.66 -1.679781835e+00 3.68 -1.620537384e+00 3.70 -1.561695668e+00 3.72 -1.503533549e+00 3.74 -1.446267743e+00 3.76 -1.390058038e+00 3.78 -1.335008604e+00 3.80 -1.281170102e+00 3.82 -1.228579343e+00 3.84 -1.177308811e+00 3.86 -1.127422923e+00 3.88 -1.078973133e+00 3.90 -1.031999611e+00 3.92 -9.865327335e-01 3.94 -9.425944537e-01 3.96 -9.001994356e-01 3.98 -8.593560728e-01 4.00 -8.200673646e-01 4.02 -7.823317792e-01 4.04 -7.461438420e-01 4.06 -7.114948445e-01 4.08 -6.783733063e-01 4.10 -6.467654746e-01 4.12 -6.166556952e-01 4.14 -5.880268226e-01 4.16 -5.608604708e-01 4.18 -5.351373016e-01 4.20 -5.108372679e-01 4.22 -4.879397827e-01 4.24 -4.664082338e-01 4.26 -4.461666721e-01 4.28 -4.271330888e-01 4.30 -4.092254075e-01 4.32 -3.923492367e-01 4.34 -3.763883824e-01 4.36 -3.612308413e-01 4.38 -3.467952932e-01 4.40 -3.330172746e-01 4.42 -3.198386221e-01 4.44 -3.072203753e-01 4.46 -2.951317681e-01 4.48 -2.835428867e-01 4.50 -2.724203701e-01 4.52 -2.617227730e-01 4.54 -2.514125113e-01 4.56 -2.414560218e-01 4.58 -2.318237217e-01 4.60 -2.224898901e-01 4.62 -2.134347368e-01 4.64 -2.046523240e-01 4.66 -1.961459525e-01 4.68 -1.879224502e-01 4.70 -1.799915162e-01 4.72 -1.723665639e-01 4.74 -1.650638498e-01 4.76 -1.581012039e-01 4.78 -1.514984596e-01 4.80 -1.452249528e-01 4.82 -1.390243661e-01 4.84 -1.328700609e-01 4.86 -1.267752699e-01 4.88 -1.207535082e-01 4.90 -1.148221854e-01 4.92 -1.090042217e-01 4.94 -1.033218082e-01 4.96 -9.779606361e-02 4.98 -9.244137622e-02 5.00 -8.726758633e-02 5.02 -8.228596323e-02 5.04 -7.750905012e-02 5.06 -7.295388772e-02 5.08 -6.864112364e-02 5.10 -6.458639145e-02 5.12 -6.080511308e-02 5.14 -5.731243979e-02 5.16 -5.412312503e-02 5.18 -5.123973150e-02 5.20 -4.867447628e-02 5.22 -4.645490612e-02 5.24 -4.460501167e-02 5.26 -4.314582599e-02 5.28 -4.205151751e-02 5.30 -4.111588932e-02 5.32 -4.030463409e-02 5.34 -3.959587676e-02 5.36 -3.894645288e-02 5.38 -3.831273990e-02 5.40 -3.766480311e-02 5.42 -3.698315084e-02 5.44 -3.625010745e-02 5.46 -3.544957870e-02 5.48 -3.456705332e-02 5.50 -3.360078668e-02 5.52 -3.256402500e-02 5.54 -3.145809697e-02 5.56 -3.028494215e-02 5.58 -2.904737693e-02 5.60 -2.774914571e-02 5.62 -2.639495053e-02 5.64 -2.499046863e-02 5.66 -2.354234222e-02 5.68 -2.205815101e-02 5.70 -2.052878430e-02 5.72 -1.894030028e-02 5.74 -1.732280618e-02 5.76 -1.570435545e-02 5.78 -1.410958777e-02 5.80 -1.255969026e-02 5.82 -1.107242776e-02 5.84 -9.662240800e-03 5.86 -8.340408571e-03 5.88 -7.115259598e-03 5.90 -5.992430715e-03 5.92 -4.975149627e-03 5.94 -4.064530841e-03 5.96 -3.259870603e-03 5.98 -2.558921901e-03 6.00 -1.958139660e-03