# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Ackland-G-J-Vitek-V--Cu-Ag-Au # implementation = 1990--Ackland-G-J--Cu-Ag-Au--LAMMPS--ipr1 # composition = AuCu2 # 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 2023-05-12 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 1.968633164e+02 0.82 1.807274885e+02 0.84 1.661599361e+02 0.86 1.529350435e+02 0.88 1.408919614e+02 0.90 1.299225710e+02 0.92 1.199455005e+02 0.94 1.108381303e+02 0.96 1.024646988e+02 0.98 9.474814128e+01 1.00 8.763637303e+01 1.02 8.110576821e+01 1.04 7.508110666e+01 1.06 6.949851771e+01 1.08 6.430351468e+01 1.10 5.949572319e+01 1.12 5.506290055e+01 1.14 5.097155189e+01 1.16 4.718079841e+01 1.18 4.365056663e+01 1.20 4.036629067e+01 1.22 3.729515284e+01 1.24 3.441126584e+01 1.26 3.171220440e+01 1.28 2.919510388e+01 1.30 2.684644815e+01 1.32 2.466205321e+01 1.34 2.263747427e+01 1.36 2.075999994e+01 1.38 1.901060344e+01 1.40 1.737893489e+01 1.42 1.585915227e+01 1.44 1.444972096e+01 1.46 1.314815037e+01 1.48 1.194529747e+01 1.50 1.083261645e+01 1.52 9.806992870e+00 1.54 8.865940792e+00 1.56 8.002542734e+00 1.58 7.198896521e+00 1.60 6.442589582e+00 1.62 5.725461931e+00 1.64 5.046322383e+00 1.66 4.414529966e+00 1.68 3.839565468e+00 1.70 3.323266185e+00 1.72 2.854709049e+00 1.74 2.421935379e+00 1.76 2.019303933e+00 1.78 1.642515854e+00 1.80 1.289036294e+00 1.82 9.572705820e-01 1.84 6.464928785e-01 1.86 3.565055628e-01 1.88 8.691799164e-02 1.90 -1.631409816e-01 1.92 -3.964113788e-01 1.94 -6.158353851e-01 1.96 -8.229341921e-01 1.98 -1.018963888e+00 2.00 -1.204727980e+00 2.02 -1.380254797e+00 2.04 -1.545477577e+00 2.06 -1.700566460e+00 2.08 -1.846557055e+00 2.10 -1.984580649e+00 2.12 -2.115008888e+00 2.14 -2.237578591e+00 2.16 -2.351691758e+00 2.18 -2.456662965e+00 2.20 -2.552398324e+00 2.22 -2.639992622e+00 2.24 -2.720208096e+00 2.26 -2.793029888e+00 2.28 -2.858463774e+00 2.30 -2.916625427e+00 2.32 -2.967646864e+00 2.34 -3.011542062e+00 2.36 -3.048594402e+00 2.38 -3.079231001e+00 2.40 -3.103878130e+00 2.42 -3.122960669e+00 2.44 -3.136901934e+00 2.46 -3.146123513e+00 2.48 -3.151045064e+00 2.50 -3.152084174e+00 2.52 -3.149689384e+00 2.54 -3.144395478e+00 2.56 -3.136745770e+00 2.58 -3.126950569e+00 2.60 -3.114606891e+00 2.62 -3.099241950e+00 2.64 -3.080378725e+00 2.66 -3.057535539e+00 2.68 -3.030503579e+00 2.70 -3.000341072e+00 2.72 -2.968450397e+00 2.74 -2.935735231e+00 2.76 -2.902476671e+00 2.78 -2.868913945e+00 2.80 -2.835273978e+00 2.82 -2.801415022e+00 2.84 -2.766722282e+00 2.86 -2.730549777e+00 2.88 -2.692251531e+00 2.90 -2.651268345e+00 2.92 -2.607642468e+00 2.94 -2.561670504e+00 2.96 -2.513649526e+00 2.98 -2.463875986e+00 3.00 -2.412645514e+00 3.02 -2.360252665e+00 3.04 -2.306990635e+00 3.06 -2.253150901e+00 3.08 -2.198985801e+00 3.10 -2.144626651e+00 3.12 -2.090182951e+00 3.14 -2.035779623e+00 3.16 -1.981544605e+00 3.18 -1.927604589e+00 3.20 -1.874084501e+00 3.22 -1.821106906e+00 3.24 -1.768791326e+00 3.26 -1.717253466e+00 3.28 -1.666604346e+00 3.30 -1.616951107e+00 3.32 -1.568395180e+00 3.34 -1.520982134e+00 3.36 -1.474737333e+00 3.38 -1.429676176e+00 3.40 -1.385802984e+00 3.42 -1.343109862e+00 3.44 -1.301575616e+00 3.46 -1.261164684e+00 3.48 -1.221826068e+00 3.50 -1.183492196e+00 3.52 -1.146077733e+00 3.54 -1.109479887e+00 3.56 -1.073643746e+00 3.58 -1.038587219e+00 3.60 -1.004334540e+00 3.62 -9.709272972e-01 3.64 -9.383410066e-01 3.66 -9.064495618e-01 3.68 -8.751170972e-01 3.70 -8.442054140e-01 3.72 -8.135735368e-01 3.74 -7.830771598e-01 3.76 -7.525682550e-01 3.78 -7.219289446e-01 3.80 -6.912531200e-01 3.82 -6.607146283e-01 3.84 -6.304816786e-01 3.86 -6.006665290e-01 3.88 -5.713057564e-01 3.90 -5.424092882e-01 3.92 -5.140148817e-01 3.94 -4.861128589e-01 3.96 -4.587584432e-01 3.98 -4.318198688e-01 4.00 -4.051509307e-01 4.02 -3.795972589e-01 4.04 -3.558429477e-01 4.06 -3.340101518e-01 4.08 -3.120171600e-01 4.10 -2.882432659e-01 4.12 -2.628504276e-01 4.14 -2.365183347e-01 4.16 -2.094058412e-01 4.18 -1.813946619e-01 4.20 -1.528933993e-01 4.22 -1.246412023e-01 4.24 -9.834059544e-02 4.26 -7.518505568e-02 4.28 -5.561691501e-02 4.30 -3.962648269e-02 4.32 -2.695640224e-02 4.34 -1.723919887e-02 4.36 -1.007751292e-02 4.38 -5.083747450e-03 4.40 -1.903928695e-03 4.42 -2.490260626e-04 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 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