# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Starikov-S-Grigorev-P-Lee-S-H-et-al--W-Mo-Nb-Zr-Ti-Ta # implementation = 2026--Starikov-S--W-Mo-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = Mo2Ti # 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 2025-12-17 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 1.573380355e+03 0.98 1.413399334e+03 1.00 1.270039194e+03 1.02 1.141570873e+03 1.04 1.026663014e+03 1.06 9.236766837e+02 1.08 8.311613451e+02 1.10 7.480469823e+02 1.12 6.729780284e+02 1.14 6.055217856e+02 1.16 5.449931902e+02 1.18 4.907655924e+02 1.20 4.420042025e+02 1.22 3.981917922e+02 1.24 3.587077459e+02 1.26 3.231219282e+02 1.28 2.911287020e+02 1.30 2.623269079e+02 1.32 2.363372153e+02 1.34 2.128338764e+02 1.36 1.915871822e+02 1.38 1.726071370e+02 1.40 1.556388325e+02 1.42 1.403239157e+02 1.44 1.265406944e+02 1.46 1.140471084e+02 1.48 1.026668555e+02 1.50 9.239822033e+01 1.52 8.309927980e+01 1.54 7.466536910e+01 1.56 6.708322985e+01 1.58 6.024651157e+01 1.60 5.418340524e+01 1.62 4.869637710e+01 1.64 4.371203213e+01 1.66 3.918569870e+01 1.68 3.503510144e+01 1.70 3.118831320e+01 1.72 2.765710345e+01 1.74 2.448076831e+01 1.76 2.163636644e+01 1.78 1.909901122e+01 1.80 1.687822233e+01 1.82 1.492077113e+01 1.84 1.319702774e+01 1.86 1.166097843e+01 1.88 1.028301384e+01 1.90 9.053030021e+00 1.92 7.788734287e+00 1.94 6.257021576e+00 1.96 4.906530729e+00 1.98 3.743517426e+00 2.00 2.777747931e+00 2.02 1.987738652e+00 2.04 1.312869254e+00 2.06 6.832261758e-01 2.08 7.596440324e-02 2.10 -4.733202610e-01 2.12 -9.491901738e-01 2.14 -1.519104276e+00 2.16 -2.115335567e+00 2.18 -2.602550030e+00 2.20 -2.989995162e+00 2.22 -3.317112750e+00 2.24 -3.552648137e+00 2.26 -3.737646585e+00 2.28 -3.886748689e+00 2.30 -4.021735972e+00 2.32 -4.164215415e+00 2.34 -4.334912854e+00 2.36 -4.537096239e+00 2.38 -4.738643969e+00 2.40 -4.903778200e+00 2.42 -5.050255845e+00 2.44 -5.157315326e+00 2.46 -5.242621562e+00 2.48 -5.321658442e+00 2.50 -5.380625642e+00 2.52 -5.424713955e+00 2.54 -5.461508373e+00 2.56 -5.494718148e+00 2.58 -5.522997557e+00 2.60 -5.543413395e+00 2.62 -5.553046622e+00 2.64 -5.549577457e+00 2.66 -5.538290786e+00 2.68 -5.531373130e+00 2.70 -5.529956178e+00 2.72 -5.518045548e+00 2.74 -5.494649964e+00 2.76 -5.460856480e+00 2.78 -5.415807792e+00 2.80 -5.356680066e+00 2.82 -5.280819062e+00 2.84 -5.189090633e+00 2.86 -5.087457081e+00 2.88 -4.982235397e+00 2.90 -4.883480357e+00 2.92 -4.792253552e+00 2.94 -4.705356039e+00 2.96 -4.622473640e+00 2.98 -4.545533969e+00 3.00 -4.471791412e+00 3.02 -4.393640183e+00 3.04 -4.301940743e+00 3.06 -4.195529309e+00 3.08 -4.092235878e+00 3.10 -4.019118286e+00 3.12 -3.968261092e+00 3.14 -3.914425408e+00 3.16 -3.849055887e+00 3.18 -3.762952747e+00 3.20 -3.664489384e+00 3.22 -3.574704109e+00 3.24 -3.513516510e+00 3.26 -3.461199371e+00 3.28 -3.396792446e+00 3.30 -3.315397765e+00 3.32 -3.215757895e+00 3.34 -3.100152552e+00 3.36 -2.973110100e+00 3.38 -2.839815680e+00 3.40 -2.705681503e+00 3.42 -2.575306168e+00 3.44 -2.451197809e+00 3.46 -2.336735012e+00 3.48 -2.235025877e+00 3.50 -2.142225595e+00 3.52 -2.050772407e+00 3.54 -1.955343885e+00 3.56 -1.852529768e+00 3.58 -1.744717606e+00 3.60 -1.638596509e+00 3.62 -1.540547722e+00 3.64 -1.456784034e+00 3.66 -1.388278369e+00 3.68 -1.328129983e+00 3.70 -1.267316446e+00 3.72 -1.196225713e+00 3.74 -1.114781163e+00 3.76 -1.040318218e+00 3.78 -9.936899873e-01 3.80 -9.938730443e-01 3.82 -1.012845043e+00 3.84 -1.032473486e+00 3.86 -1.050545890e+00 3.88 -1.065077243e+00 3.90 -1.074580752e+00 3.92 -1.077926025e+00 3.94 -1.074801566e+00 3.96 -1.066136614e+00 3.98 -1.052904519e+00 4.00 -1.036391060e+00 4.02 -1.018411457e+00 4.04 -1.000776767e+00 4.06 -9.852249923e-01 4.08 -9.726837109e-01 4.10 -9.632520948e-01 4.12 -9.565869065e-01 4.14 -9.520034959e-01 4.16 -9.488136295e-01 4.18 -9.463383270e-01 4.20 -9.440249903e-01 4.22 -9.421758692e-01 4.24 -9.408553619e-01 4.26 -9.397817846e-01 4.28 -9.386696218e-01 4.30 -9.372314748e-01 4.32 -9.351767418e-01 4.34 -9.322200834e-01 4.36 -9.284202125e-01 4.38 -9.239918769e-01 4.40 -9.191433906e-01 4.42 -9.140801949e-01 4.44 -9.090039396e-01 4.46 -9.040124603e-01 4.48 -8.988953611e-01 4.50 -8.933462506e-01 4.52 -8.870486456e-01 4.54 -8.796793152e-01 4.56 -8.709051982e-01 4.58 -8.601687496e-01 4.60 -8.465993561e-01 4.62 -8.298681811e-01 4.64 -8.100594388e-01 4.66 -7.872940352e-01 4.68 -7.617390712e-01 4.70 -7.340449722e-01 4.72 -7.053317867e-01 4.74 -6.766523519e-01 4.76 -6.486227311e-01 4.78 -6.217164523e-01 4.80 -5.964164232e-01 4.82 -5.733843267e-01 4.84 -5.533878903e-01 4.86 -5.371917483e-01 4.88 -5.254190204e-01 4.90 -5.184027310e-01 4.92 -5.161827890e-01 4.94 -5.173358591e-01 4.96 -5.199218131e-01 4.98 -5.220058741e-01 5.00 -5.216757789e-01 5.02 -5.173832311e-01 5.04 -5.084503558e-01 5.06 -4.959109420e-01 5.08 -4.811410451e-01 5.10 -4.655150699e-01 5.12 -4.504075702e-01 5.14 -4.371509107e-01 5.16 -4.260444523e-01 5.18 -4.158171941e-01 5.20 -4.050344305e-01 5.22 -3.922580458e-01 5.24 -3.760450128e-01 5.26 -3.550156156e-01 5.28 -3.298588159e-01 5.30 -3.034900514e-01 5.32 -2.789520297e-01 5.34 -2.593208892e-01 5.36 -2.476595268e-01 5.38 -2.439902216e-01 5.40 -2.387496776e-01 5.42 -2.309594679e-01 5.44 -2.211486549e-01 5.46 -2.098844354e-01 5.48 -1.977330379e-01 5.50 -1.852616951e-01 5.52 -1.730396405e-01 5.54 -1.616208908e-01 5.56 -1.513560589e-01 5.58 -1.424681163e-01 5.60 -1.351833056e-01 5.62 -1.297297513e-01 5.64 -1.263330429e-01 5.66 -1.252168818e-01 5.68 -1.264680293e-01 5.70 -1.295741699e-01 5.72 -1.338582600e-01 5.74 -1.386528288e-01 5.76 -1.433070378e-01 5.78 -1.471890021e-01 5.80 -1.496827940e-01 5.82 -1.505261826e-01 5.84 -1.501274390e-01 5.86 -1.489619661e-01 5.88 -1.475100140e-01 5.90 -1.462682909e-01 5.92 -1.457533672e-01 5.94 -1.464530368e-01 5.96 -1.479953711e-01 5.98 -1.492080026e-01 6.00 -1.488644467e-01