# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Howells-C-A-Mishin-Y--Cr-Ni # implementation = 2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1 # composition = Cr2Ni # 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 -1.876240616e+06 0.86 -1.265371976e+06 0.88 -8.057701195e+05 0.90 -4.679711709e+05 0.92 -2.407788180e+05 0.94 -1.021236397e+05 0.96 -3.012501669e+04 0.98 -3.004568189e+03 1.00 1.005558211e+03 1.02 7.000561280e+02 1.04 5.179155902e+02 1.06 4.185318660e+02 1.08 3.670830483e+02 1.10 3.507575632e+02 1.12 3.545252236e+02 1.14 3.583566807e+02 1.16 3.568255473e+02 1.18 3.556336892e+02 1.20 3.529284960e+02 1.22 3.452711888e+02 1.24 3.314574339e+02 1.26 3.147256986e+02 1.28 2.964607648e+02 1.30 2.772651534e+02 1.32 2.573565513e+02 1.34 2.369065203e+02 1.36 2.166192836e+02 1.38 1.970942411e+02 1.40 1.785840384e+02 1.42 1.612370428e+02 1.44 1.450564023e+02 1.46 1.299217270e+02 1.48 1.157583123e+02 1.50 1.026656340e+02 1.52 9.071922546e+01 1.54 7.988587615e+01 1.56 7.011210961e+01 1.58 6.134924110e+01 1.60 5.354182220e+01 1.62 4.663645664e+01 1.64 4.056994953e+01 1.66 3.524314960e+01 1.68 3.057177666e+01 1.70 2.647852284e+01 1.72 2.288382734e+01 1.74 1.972231466e+01 1.76 1.693198766e+01 1.78 1.445622482e+01 1.80 1.225125632e+01 1.82 1.029136178e+01 1.84 8.553184929e+00 1.86 7.014154989e+00 1.88 5.655075832e+00 1.90 4.458313879e+00 1.92 3.404865286e+00 1.94 2.472290749e+00 1.96 1.640354274e+00 1.98 8.998304768e-01 2.00 2.491482949e-01 2.02 -3.192095180e-01 2.04 -8.144242804e-01 2.06 -1.243646101e+00 2.08 -1.612359125e+00 2.10 -1.926180485e+00 2.12 -2.192909868e+00 2.14 -2.420820802e+00 2.16 -2.616753436e+00 2.18 -2.788272914e+00 2.20 -2.943230490e+00 2.22 -3.076711675e+00 2.24 -3.175903729e+00 2.26 -3.245083536e+00 2.28 -3.298953475e+00 2.30 -3.340400380e+00 2.32 -3.371549615e+00 2.34 -3.394146046e+00 2.36 -3.409804966e+00 2.38 -3.420125781e+00 2.40 -3.426638582e+00 2.42 -3.430557190e+00 2.44 -3.432469057e+00 2.46 -3.432184644e+00 2.48 -3.428879145e+00 2.50 -3.421527666e+00 2.52 -3.409441148e+00 2.54 -3.392860165e+00 2.56 -3.372618725e+00 2.58 -3.349483119e+00 2.60 -3.323963095e+00 2.62 -3.296473228e+00 2.64 -3.267489031e+00 2.66 -3.237188792e+00 2.68 -3.205489827e+00 2.70 -3.172489130e+00 2.72 -3.138395705e+00 2.74 -3.103410323e+00 2.76 -3.067716192e+00 2.78 -3.031470278e+00 2.80 -2.994792444e+00 2.82 -2.957752634e+00 2.84 -2.920356812e+00 2.86 -2.882533722e+00 2.88 -2.844125810e+00 2.90 -2.804888553e+00 2.92 -2.764505455e+00 2.94 -2.722625606e+00 2.96 -2.678931447e+00 2.98 -2.633240068e+00 3.00 -2.585630680e+00 3.02 -2.536573319e+00 3.04 -2.487002418e+00 3.06 -2.438239916e+00 3.08 -2.391651838e+00 3.10 -2.347984200e+00 3.12 -2.306638109e+00 3.14 -2.266042836e+00 3.16 -2.225625942e+00 3.18 -2.185366089e+00 3.20 -2.145251960e+00 3.22 -2.105271732e+00 3.24 -2.065413344e+00 3.26 -2.025665935e+00 3.28 -1.986020492e+00 3.30 -1.946471124e+00 3.32 -1.907016296e+00 3.34 -1.867659015e+00 3.36 -1.828407227e+00 3.38 -1.789274087e+00 3.40 -1.750276766e+00 3.42 -1.711434996e+00 3.44 -1.672769154e+00 3.46 -1.634296719e+00 3.48 -1.596027779e+00 3.50 -1.557959816e+00 3.52 -1.520078820e+00 3.54 -1.482376642e+00 3.56 -1.444859031e+00 3.58 -1.407547548e+00 3.60 -1.370479113e+00 3.62 -1.333706199e+00 3.64 -1.297292136e+00 3.66 -1.261304185e+00 3.68 -1.225804226e+00 3.70 -1.190839225e+00 3.72 -1.156429665e+00 3.74 -1.122565694e+00 3.76 -1.089204799e+00 3.78 -1.056274757e+00 3.80 -1.023681403e+00 3.82 -9.913245115e-01 3.84 -9.591046761e-01 3.86 -9.269297553e-01 3.88 -8.947298658e-01 3.90 -8.624983158e-01 3.92 -8.302905446e-01 3.94 -7.982189939e-01 3.96 -7.664372788e-01 3.98 -7.351024197e-01 4.00 -7.045088139e-01 4.02 -6.749676408e-01 4.04 -6.465386811e-01 4.06 -6.193001337e-01 4.08 -5.929405814e-01 4.10 -5.669972429e-01 4.12 -5.412320464e-01 4.14 -5.154628325e-01 4.16 -4.893729620e-01 4.18 -4.626553754e-01 4.20 -4.352296873e-01 4.22 -4.071864319e-01 4.24 -3.787040455e-01 4.26 -3.499797178e-01 4.28 -3.214996873e-01 4.30 -2.939577649e-01 4.32 -2.680746496e-01 4.34 -2.444385241e-01 4.36 -2.234772579e-01 4.38 -2.053070075e-01 4.40 -1.896402071e-01 4.42 -1.757562589e-01 4.44 -1.628838441e-01 4.46 -1.507689962e-01 4.48 -1.393413413e-01 4.50 -1.288169663e-01 4.52 -1.193223162e-01 4.54 -1.108979175e-01 4.56 -1.035312194e-01 4.58 -9.690829710e-02 4.60 -9.080510167e-02 4.62 -8.520162185e-02 4.64 -8.012997371e-02 4.66 -7.557185589e-02 4.68 -7.151038243e-02 4.70 -6.791072281e-02 4.72 -6.471158204e-02 4.74 -6.182163655e-02 4.76 -5.913007982e-02 4.78 -5.651259998e-02 4.80 -5.383173791e-02 4.82 -5.094807234e-02 4.84 -4.773240281e-02 4.86 -4.408079258e-02 4.88 -3.993343947e-02 4.90 -3.529607309e-02 4.92 -3.022803192e-02 4.94 -2.473845659e-02 4.96 -1.908721753e-02 4.98 -1.365116481e-02 5.00 -8.832084165e-03 5.02 -4.971681884e-03 5.04 -2.270600912e-03 5.06 -7.281186649e-04 5.08 -1.131835674e-04 5.10 -3.589999307e-06 5.12 -6.733014182e-07 5.14 -7.960452082e-08 5.16 -5.911841851e-10 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