# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2005--Mendelev-M-I-Srolovitz-D-J-Ackland-G-J-Han-S--Al-Fe # implementation = EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 # composition = AlFe2 # 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 nan 0.98 nan 1.00 nan 1.02 nan 1.04 nan 1.06 nan 1.08 nan 1.10 nan 1.12 nan 1.14 nan 1.16 nan 1.18 nan 1.20 nan 1.22 5.160392871e+02 1.24 4.159011725e+02 1.26 3.374858759e+02 1.28 2.757679353e+02 1.30 2.269197987e+02 1.32 1.880448331e+02 1.34 1.569263220e+02 1.36 1.318603137e+02 1.38 1.115266429e+02 1.40 9.489932494e+01 1.42 8.118934061e+01 1.44 6.979406405e+01 1.46 6.024975415e+01 1.48 5.219272898e+01 1.50 4.534344096e+01 1.52 3.948862311e+01 1.54 3.445781943e+01 1.56 3.011155077e+01 1.58 2.633518095e+01 1.60 2.303508570e+01 1.62 2.013599367e+01 1.64 1.757770430e+01 1.66 1.531227595e+01 1.68 1.330128792e+01 1.70 1.151212564e+01 1.72 9.916367012e+00 1.74 8.489824768e+00 1.76 7.212422646e+00 1.78 6.066918376e+00 1.80 5.030962441e+00 1.82 4.092385005e+00 1.84 3.245306611e+00 1.86 2.484594536e+00 1.88 1.804182214e+00 1.90 1.197969761e+00 1.92 6.601477584e-01 1.94 1.830340907e-01 1.96 -2.417081714e-01 1.98 -6.216645648e-01 2.00 -9.638660911e-01 2.02 -1.274116476e+00 2.04 -1.556454297e+00 2.06 -1.813165383e+00 2.08 -2.045888388e+00 2.10 -2.256040590e+00 2.12 -2.444907429e+00 2.14 -2.613479374e+00 2.16 -2.762597667e+00 2.18 -2.893061125e+00 2.20 -3.005862077e+00 2.22 -3.102754731e+00 2.24 -3.185611735e+00 2.26 -3.255609757e+00 2.28 -3.313574828e+00 2.30 -3.360335456e+00 2.32 -3.396750727e+00 2.34 -3.423513713e+00 2.36 -3.441284272e+00 2.38 -3.450788401e+00 2.40 -3.452764181e+00 2.42 -3.447919213e+00 2.44 -3.436912197e+00 2.46 -3.420270966e+00 2.48 -3.398404289e+00 2.50 -3.371651030e+00 2.52 -3.340332551e+00 2.54 -3.304765124e+00 2.56 -3.265262691e+00 2.58 -3.222136587e+00 2.60 -3.175632277e+00 2.62 -3.125989007e+00 2.64 -3.073671158e+00 2.66 -3.019188394e+00 2.68 -2.963051539e+00 2.70 -2.905768185e+00 2.72 -2.847835946e+00 2.74 -2.789736167e+00 2.76 -2.731926795e+00 2.78 -2.674834350e+00 2.80 -2.618844676e+00 2.82 -2.564293058e+00 2.84 -2.511457987e+00 2.86 -2.460574789e+00 2.88 -2.411762848e+00 2.90 -2.364877315e+00 2.92 -2.319755846e+00 2.94 -2.276257967e+00 2.96 -2.234277631e+00 2.98 -2.193717876e+00 3.00 -2.154459114e+00 3.02 -2.116364452e+00 3.04 -2.079287801e+00 3.06 -2.043081157e+00 3.08 -2.007601004e+00 3.10 -1.972713844e+00 3.12 -1.938300769e+00 3.14 -1.904261053e+00 3.16 -1.870514677e+00 3.18 -1.837003733e+00 3.20 -1.803692593e+00 3.22 -1.770577160e+00 3.24 -1.737744079e+00 3.26 -1.705294559e+00 3.28 -1.673310616e+00 3.30 -1.641866798e+00 3.32 -1.611030020e+00 3.34 -1.580859267e+00 3.36 -1.551405290e+00 3.38 -1.522710318e+00 3.40 -1.494807816e+00 3.42 -1.467722303e+00 3.44 -1.441469260e+00 3.46 -1.416055081e+00 3.48 -1.391477055e+00 3.50 -1.367723532e+00 3.52 -1.344774260e+00 3.54 -1.322600826e+00 3.56 -1.301167222e+00 3.58 -1.280430495e+00 3.60 -1.260341492e+00 3.62 -1.240845666e+00 3.64 -1.221883927e+00 3.66 -1.203396305e+00 3.68 -1.185329104e+00 3.70 -1.167631689e+00 3.72 -1.150256434e+00 3.74 -1.133159674e+00 3.76 -1.116302547e+00 3.78 -1.099651707e+00 3.80 -1.083179858e+00 3.82 -1.066866063e+00 3.84 -1.050695771e+00 3.86 -1.034660540e+00 3.88 -1.018757352e+00 3.90 -1.002987509e+00 3.92 -9.873550117e-01 3.94 -9.718643819e-01 3.96 -9.565178336e-01 3.98 -9.413117498e-01 4.00 -9.262330282e-01 4.02 -9.112624840e-01 4.04 -8.963812324e-01 4.06 -8.815713882e-01 4.08 -8.668162342e-01 4.10 -8.521041242e-01 4.12 -8.374286358e-01 4.14 -8.227845010e-01 4.16 -8.081674337e-01 4.18 -7.935741290e-01 4.20 -7.790021327e-01 4.22 -7.644499203e-01 4.24 -7.499168777e-01 4.26 -7.354030942e-01 4.28 -7.209096222e-01 4.30 -7.064381057e-01 4.32 -6.919910158e-01 4.34 -6.775714611e-01 4.36 -6.631831454e-01 4.38 -6.488304457e-01 4.40 -6.345181702e-01 4.42 -6.202516942e-01 4.44 -6.060368833e-01 4.46 -5.918797244e-01 4.48 -5.777872068e-01 4.50 -5.637655729e-01 4.52 -5.498225625e-01 4.54 -5.359650902e-01 4.56 -5.222004482e-01 4.58 -5.085372304e-01 4.60 -4.949818436e-01 4.62 -4.815425144e-01 4.64 -4.682288259e-01 4.66 -4.550467260e-01 4.68 -4.420044057e-01 4.70 -4.291118372e-01 4.72 -4.163759024e-01 4.74 -4.038005000e-01 4.76 -3.913957666e-01 4.78 -3.791723870e-01 4.80 -3.671335746e-01 4.82 -3.552764983e-01 4.84 -3.436149244e-01 4.86 -3.321614263e-01 4.88 -3.209296354e-01 4.90 -3.098316696e-01 4.92 -2.988307555e-01 4.94 -2.880496834e-01 4.96 -2.775824708e-01 4.98 -2.674995252e-01 5.00 -2.578561054e-01 5.02 -2.487343353e-01 5.04 -2.401950598e-01 5.06 -2.319729855e-01 5.08 -2.238489542e-01 5.10 -2.156533181e-01 5.12 -2.071959602e-01 5.14 -1.984890687e-01 5.16 -1.895864006e-01 5.18 -1.805461316e-01 5.20 -1.714289390e-01 5.22 -1.623265707e-01 5.24 -1.532279096e-01 5.26 -1.440957821e-01 5.28 -1.349237025e-01 5.30 -1.257276746e-01 5.32 -1.165394527e-01 5.34 -1.074010224e-01 5.36 -9.835945707e-02 5.38 -8.944136637e-02 5.40 -8.077030006e-02 5.42 -7.247502973e-02 5.44 -6.464322070e-02 5.46 -5.733008293e-02 5.48 -5.056553891e-02 5.50 -4.436008837e-02 5.52 -3.870958406e-02 5.54 -3.359910022e-02 5.56 -2.900602699e-02 5.58 -2.490251455e-02 5.60 -2.125739739e-02 5.62 -1.803768873e-02 5.64 -1.520971330e-02 5.66 -1.273995037e-02 5.68 -1.059565314e-02 5.70 -8.745302261e-03 5.72 -7.158880163e-03 5.74 -5.808084729e-03 5.76 -4.666427451e-03 5.78 -3.709273214e-03 5.80 -2.913862929e-03 5.82 -2.259271039e-03 5.84 -1.726363353e-03 5.86 -1.297735407e-03 5.88 -9.576545781e-04 5.90 -6.919659004e-04 5.92 -4.880389713e-04 5.94 -3.346836331e-04 5.96 -2.220758821e-04 5.98 -1.416849865e-04 6.00 -8.619825627e-05