# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Ti # implementation = 2025--Sharifi-H--Cr-Ti--LAMMPS--ipr1 # composition = Cr2Ti # 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 2025-07-01 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 2.768483184e+02 0.92 2.596096602e+02 0.94 2.436451720e+02 0.96 2.288561472e+02 0.98 2.150618481e+02 1.00 2.021278315e+02 1.02 1.902031469e+02 1.04 1.805543683e+02 1.06 1.725906477e+02 1.08 1.656271947e+02 1.10 1.591975227e+02 1.12 1.529971774e+02 1.14 1.468398544e+02 1.16 1.406237580e+02 1.18 1.343060603e+02 1.20 1.278836739e+02 1.22 1.213789528e+02 1.24 1.148292116e+02 1.26 1.082791847e+02 1.28 1.017757617e+02 1.30 9.536441024e+01 1.32 8.908687133e+01 1.34 8.297979972e+01 1.36 7.707408825e+01 1.38 7.139467537e+01 1.40 6.596068641e+01 1.42 6.078579868e+01 1.44 5.587875355e+01 1.46 5.124390474e+01 1.48 4.688180301e+01 1.50 4.278978493e+01 1.52 3.896253527e+01 1.54 3.539260822e+01 1.56 3.207089618e+01 1.58 2.898705031e+01 1.60 2.612984923e+01 1.62 2.348751293e+01 1.64 2.104796331e+01 1.66 1.879903194e+01 1.68 1.672865868e+01 1.70 1.482504017e+01 1.72 1.307674027e+01 1.74 1.147277336e+01 1.76 1.000266417e+01 1.78 8.656482143e+00 1.80 7.424855749e+00 1.82 6.298973582e+00 1.84 5.270584157e+00 1.86 4.331991024e+00 1.88 3.476038645e+00 1.90 2.696104266e+00 1.92 1.986073622e+00 1.94 1.340301351e+00 1.96 7.535849388e-01 1.98 2.211386846e-01 2.00 -2.614325353e-01 2.02 -6.981592356e-01 2.04 -1.092733550e+00 2.06 -1.448544406e+00 2.08 -1.768700637e+00 2.10 -2.055971243e+00 2.12 -2.312876355e+00 2.14 -2.541756917e+00 2.16 -2.744787945e+00 2.18 -2.923988722e+00 2.20 -3.081252460e+00 2.22 -3.218336055e+00 2.24 -3.336865908e+00 2.26 -3.438347400e+00 2.28 -3.524173441e+00 2.30 -3.595632412e+00 2.32 -3.653915548e+00 2.34 -3.700123786e+00 2.36 -3.735274134e+00 2.38 -3.760305600e+00 2.40 -3.776084688e+00 2.42 -3.783410529e+00 2.44 -3.783019653e+00 2.46 -3.775590421e+00 2.48 -3.761746036e+00 2.50 -3.742059257e+00 2.52 -3.717064268e+00 2.54 -3.687239254e+00 2.56 -3.652997028e+00 2.58 -3.614701066e+00 2.60 -3.572689171e+00 2.62 -3.527275515e+00 2.64 -3.478752308e+00 2.66 -3.427391485e+00 2.68 -3.373446399e+00 2.70 -3.317153537e+00 2.72 -3.258734249e+00 2.74 -3.198396484e+00 2.76 -3.136336517e+00 2.78 -3.072740639e+00 2.80 -3.007786787e+00 2.82 -2.941646095e+00 2.84 -2.874484327e+00 2.86 -2.806463188e+00 2.88 -2.737741473e+00 2.90 -2.668476029e+00 2.92 -2.598822514e+00 2.94 -2.528935891e+00 2.96 -2.458970645e+00 2.98 -2.389080662e+00 3.00 -2.319418758e+00 3.02 -2.249933498e+00 3.04 -2.178127832e+00 3.06 -2.102761195e+00 3.08 -2.035098897e+00 3.10 -1.968516168e+00 3.12 -1.902986258e+00 3.14 -1.838615017e+00 3.16 -1.775494128e+00 3.18 -1.713699535e+00 3.20 -1.653290272e+00 3.22 -1.594307767e+00 3.24 -1.536775685e+00 3.26 -1.480700329e+00 3.28 -1.426071586e+00 3.30 -1.372864367e+00 3.32 -1.321040475e+00 3.34 -1.270550801e+00 3.36 -1.221337748e+00 3.38 -1.173337766e+00 3.40 -1.126483906e+00 3.42 -1.080708288e+00 3.44 -1.035944411e+00 3.46 -9.921292586e-01 3.48 -9.492051388e-01 3.50 -9.071212718e-01 3.52 -8.658351020e-01 3.54 -8.253133577e-01 3.56 -7.855328766e-01 3.58 -7.464812151e-01 3.60 -7.081570611e-01 3.62 -6.705704534e-01 3.64 -6.337427976e-01 3.66 -5.977066554e-01 3.68 -5.625052605e-01 3.70 -5.281917051e-01 3.72 -4.948277380e-01 3.74 -4.624821119e-01 3.76 -4.312284464e-01 3.78 -4.011425997e-01 3.80 -3.722995926e-01 3.82 -3.447701889e-01 3.84 -3.186172899e-01 3.86 -2.938923685e-01 3.88 -2.706321931e-01 3.90 -2.488561154e-01 3.92 -2.285641745e-01 3.94 -2.097362072e-01 3.96 -1.923320881e-01 3.98 -1.762931050e-01 4.00 -1.615443724e-01 4.02 -1.479980953e-01 4.04 -1.355574046e-01 4.06 -1.241204569e-01 4.08 -1.135844762e-01 4.10 -1.038494450e-01 4.12 -9.482120841e-02 4.14 -8.641382983e-02 4.16 -7.855112381e-02 4.18 -7.116737016e-02 4.20 -6.420729102e-02 4.22 -5.762542841e-02 4.24 -5.138508648e-02 4.26 -4.526616095e-02 4.28 -3.544957940e-02 4.30 -1.200990241e-02 4.32 2.649740084e-02 4.34 3.932620855e-02 4.36 4.185685386e-02 4.38 4.422909439e-02 4.40 4.644986961e-02 4.42 4.852560648e-02 4.44 5.046237110e-02 4.46 5.226595598e-02 4.48 5.394192780e-02 4.50 5.549565302e-02 4.52 5.693231196e-02 4.54 5.825690719e-02 4.56 5.947426960e-02 4.58 6.058906337e-02 4.60 6.160579056e-02 4.62 6.252879554e-02 4.64 6.336226937e-02 4.66 6.411025408e-02 4.68 6.477664687e-02 4.70 6.536520430e-02 4.72 6.587954641e-02 4.74 6.632316068e-02 4.76 6.669940608e-02 4.78 6.701151687e-02 4.80 6.726260647e-02 4.82 6.745567116e-02 4.84 6.759359375e-02 4.86 6.767914714e-02 4.88 6.771499781e-02 4.90 6.770370929e-02 4.92 6.742220953e-02 4.94 6.399961688e-02 4.96 5.051935360e-02 4.98 2.252016782e-02 5.00 1.344708151e-24 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