# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr1 # composition = Mo2U # 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 2.476499611e+03 0.98 2.342753562e+03 1.00 2.210031486e+03 1.02 2.078029772e+03 1.04 1.946785411e+03 1.06 1.815823550e+03 1.08 1.685072481e+03 1.10 1.554987695e+03 1.12 1.425552742e+03 1.14 1.296754484e+03 1.16 1.165416484e+03 1.18 1.084083604e+03 1.20 1.034244574e+03 1.22 1.002682325e+03 1.24 9.774277259e+02 1.26 9.533512641e+02 1.28 9.301134645e+02 1.30 9.075988571e+02 1.32 8.857532376e+02 1.34 8.641986634e+02 1.36 8.424788720e+02 1.38 8.205966844e+02 1.40 7.989314379e+02 1.42 7.778109770e+02 1.44 7.569934084e+02 1.46 7.363942979e+02 1.48 7.159714582e+02 1.50 6.958642160e+02 1.52 6.760664535e+02 1.54 6.565767718e+02 1.56 6.371968055e+02 1.58 6.178091750e+02 1.60 5.983469934e+02 1.62 5.788711134e+02 1.64 5.595210452e+02 1.66 5.403609803e+02 1.68 5.213861004e+02 1.70 5.026200567e+02 1.72 4.840400507e+02 1.74 4.655389810e+02 1.76 4.469788946e+02 1.78 4.283167273e+02 1.80 4.096494352e+02 1.82 3.911356395e+02 1.84 3.727422435e+02 1.86 3.544267412e+02 1.88 3.361775293e+02 1.90 3.179917207e+02 1.92 2.998960770e+02 1.94 2.818700754e+02 1.96 2.638720719e+02 1.98 2.458798337e+02 2.00 2.278679647e+02 2.02 2.098206566e+02 2.04 1.917675957e+02 2.06 1.737169600e+02 2.08 1.556810347e+02 2.10 1.376189185e+02 2.12 1.195303271e+02 2.14 1.014118099e+02 2.16 8.327561410e+01 2.18 6.514198886e+01 2.20 4.733806019e+01 2.22 2.780778857e+01 2.24 1.618487436e+01 2.26 8.039859274e+00 2.28 2.751305711e+00 2.30 -3.192555434e-01 2.32 -1.801996014e+00 2.34 -2.306349468e+00 2.36 -2.465395074e+00 2.38 -2.628582307e+00 2.40 -2.829663420e+00 2.42 -3.052879864e+00 2.44 -3.275316748e+00 2.46 -3.481204306e+00 2.48 -3.669986718e+00 2.50 -3.857005761e+00 2.52 -4.037008401e+00 2.54 -4.204492448e+00 2.56 -4.355273875e+00 2.58 -4.486250690e+00 2.60 -4.595681739e+00 2.62 -4.682897846e+00 2.64 -4.748786756e+00 2.66 -4.795563253e+00 2.68 -4.825427186e+00 2.70 -4.839923852e+00 2.72 -4.840278436e+00 2.74 -4.827269868e+00 2.76 -4.800375819e+00 2.78 -4.759281657e+00 2.80 -4.704493160e+00 2.82 -4.636891118e+00 2.84 -4.557841333e+00 2.86 -4.469681148e+00 2.88 -4.375541681e+00 2.90 -4.279067332e+00 2.92 -4.183865547e+00 2.94 -4.092816240e+00 2.96 -4.008251426e+00 2.98 -3.931957290e+00 3.00 -3.864791104e+00 3.02 -3.806998463e+00 3.04 -3.756869959e+00 3.06 -3.710734757e+00 3.08 -3.665096165e+00 3.10 -3.616782431e+00 3.12 -3.564556294e+00 3.14 -3.506776974e+00 3.16 -3.441814328e+00 3.18 -3.369102353e+00 3.20 -3.289055909e+00 3.22 -3.203177923e+00 3.24 -3.113728858e+00 3.26 -3.021977410e+00 3.28 -2.927224441e+00 3.30 -2.829187084e+00 3.32 -2.728322616e+00 3.34 -2.625173494e+00 3.36 -2.520460981e+00 3.38 -2.415095365e+00 3.40 -2.310000006e+00 3.42 -2.206068697e+00 3.44 -2.104244518e+00 3.46 -2.005957598e+00 3.48 -1.912778307e+00 3.50 -1.826312846e+00 3.52 -1.748189144e+00 3.54 -1.679824791e+00 3.56 -1.621193900e+00 3.58 -1.570880133e+00 3.60 -1.527562690e+00 3.62 -1.490129478e+00 3.64 -1.457593386e+00 3.66 -1.428688936e+00 3.68 -1.401811769e+00 3.70 -1.376683219e+00 3.72 -1.353550949e+00 3.74 -1.332680686e+00 3.76 -1.314577088e+00 3.78 -1.300066722e+00 3.80 -1.290207231e+00 3.82 -1.284914198e+00 3.84 -1.283575303e+00 3.86 -1.285673173e+00 3.88 -1.289815386e+00 3.90 -1.294161265e+00 3.92 -1.297329097e+00 3.94 -1.298208841e+00 3.96 -1.295714506e+00 3.98 -1.288767589e+00 4.00 -1.276280456e+00 4.02 -1.257137405e+00 4.04 -1.230172198e+00 4.06 -1.194141466e+00 4.08 -1.148235634e+00 4.10 -1.093428993e+00 4.12 -1.030969340e+00 4.14 -9.621161633e-01 4.16 -8.881838322e-01 4.18 -8.105659693e-01 4.20 -7.307499623e-01 4.22 -6.503150419e-01 4.24 -5.709280748e-01 4.26 -4.943312852e-01 4.28 -4.223534101e-01 4.30 -3.562934125e-01 4.32 -2.964342302e-01 4.34 -2.429410747e-01 4.36 -1.959658148e-01 4.38 -1.558487186e-01 4.40 -1.227183872e-01 4.42 -9.648594494e-02 4.44 -7.698438325e-02 4.46 -6.401108763e-02 4.48 -5.717859395e-02 4.50 -5.608355248e-02 4.52 -5.990190477e-02 4.54 -6.747982473e-02 4.56 -7.760364019e-02 4.58 -8.898952184e-02 4.60 -1.002979254e-01 4.62 -1.101669614e-01 4.64 -1.172710158e-01 4.66 -1.205570445e-01 4.68 -1.191388125e-01 4.70 -1.121206077e-01 4.72 -9.886397765e-02 4.74 -7.989252249e-02 4.76 -5.604205511e-02 4.78 -2.814943427e-02 4.80 2.888494549e-03 4.82 3.611343813e-02 4.84 7.048481317e-02 4.86 1.049045262e-01 4.88 1.382942837e-01 4.90 1.696432565e-01 4.92 1.980523156e-01 4.94 2.230425728e-01 4.96 2.447198584e-01 4.98 2.632553249e-01 5.00 2.788208675e-01 5.02 2.916173725e-01 5.04 3.019111088e-01 5.06 3.099633330e-01 5.08 3.160177543e-01 5.10 3.202987821e-01 5.12 3.230111951e-01 5.14 3.243371039e-01 5.16 3.244024092e-01 5.18 3.233012308e-01 5.20 3.211490907e-01 5.22 3.181376396e-01 5.24 3.144703282e-01 5.26 3.103429642e-01 5.28 3.059472905e-01 5.30 3.014719481e-01 5.32 2.971012307e-01 5.34 2.930113687e-01 5.36 2.893542337e-01 5.38 2.860628459e-01 5.40 2.827453812e-01 5.42 2.793885802e-01 5.44 2.760030415e-01 5.46 2.725950750e-01 5.48 2.691621199e-01 5.50 2.656895899e-01 5.52 2.621468262e-01 5.54 2.584822561e-01 5.56 2.546195663e-01 5.58 2.504610468e-01 5.60 2.458968562e-01 5.62 2.408020925e-01 5.64 2.350389277e-01 5.66 2.284611032e-01 5.68 2.209190578e-01 5.70 2.122644415e-01 5.72 2.023559385e-01 5.74 1.910640168e-01 5.76 1.782773195e-01 5.78 1.639140727e-01 5.80 1.480549093e-01 5.82 1.309710052e-01 5.84 1.130286568e-01 5.86 9.466115706e-02 5.88 7.634047087e-02 5.90 5.854885243e-02 5.92 4.175427813e-02 5.94 2.639296177e-02 5.96 1.286090900e-02 5.98 1.515412279e-03 6.00 -7.385915045e-03