# 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--ipr2 # composition = MoU2 # 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 2.532486859e+03 0.98 2.396084667e+03 1.00 2.261619374e+03 1.02 2.127955670e+03 1.04 1.995054619e+03 1.06 1.862108478e+03 1.08 1.729157502e+03 1.10 1.596596765e+03 1.12 1.464537504e+03 1.14 1.332993616e+03 1.16 1.199025478e+03 1.18 1.115493698e+03 1.20 1.063876981e+03 1.22 1.030908381e+03 1.24 1.004550503e+03 1.26 9.794828992e+02 1.28 9.553124446e+02 1.30 9.320445528e+02 1.32 9.096893277e+02 1.34 8.877692518e+02 1.36 8.658209638e+02 1.38 8.437860917e+02 1.40 8.220719422e+02 1.42 8.008078134e+02 1.44 7.796036866e+02 1.46 7.585839973e+02 1.48 7.374938874e+02 1.50 7.165181001e+02 1.52 6.957256651e+02 1.54 6.749551419e+02 1.56 6.540912424e+02 1.58 6.330264347e+02 1.60 6.117927998e+02 1.62 5.905761021e+02 1.64 5.695667136e+02 1.66 5.488676537e+02 1.68 5.285657219e+02 1.70 5.087048050e+02 1.72 4.892057623e+02 1.74 4.699022356e+02 1.76 4.506589308e+02 1.78 4.314624344e+02 1.80 4.124181351e+02 1.82 3.936066254e+02 1.84 3.749586366e+02 1.86 3.564194547e+02 1.88 3.379821576e+02 1.90 3.196563324e+02 1.92 3.014599701e+02 1.94 2.833939469e+02 1.96 2.654232780e+02 1.98 2.474931797e+02 2.00 2.295362595e+02 2.02 2.115059005e+02 2.04 1.934456101e+02 2.06 1.753921091e+02 2.08 1.573613658e+02 2.10 1.392706328e+02 2.12 1.210962355e+02 2.14 1.028891380e+02 2.16 8.470833055e+01 2.18 6.654326630e+01 2.20 4.873056206e+01 2.22 2.921148138e+01 2.24 1.761092877e+01 2.26 9.499149222e+00 2.28 4.247684531e+00 2.30 1.226385931e+00 2.32 -2.021452717e-01 2.34 -7.580436490e-01 2.36 -9.910897610e-01 2.38 -1.229001505e+00 2.40 -1.479965809e+00 2.42 -1.731718249e+00 2.44 -1.980750554e+00 2.46 -2.210981390e+00 2.48 -2.424063843e+00 2.50 -2.639793371e+00 2.52 -2.853638482e+00 2.54 -3.059357667e+00 2.56 -3.250703185e+00 2.58 -3.421543118e+00 2.60 -3.567493976e+00 2.62 -3.686246194e+00 2.64 -3.779093279e+00 2.66 -3.850430392e+00 2.68 -3.905748641e+00 2.70 -3.949808393e+00 2.72 -3.985464227e+00 2.74 -4.015448456e+00 2.76 -4.041895069e+00 2.78 -4.065210557e+00 2.80 -4.083253366e+00 2.82 -4.093176440e+00 2.84 -4.092790169e+00 2.86 -4.081120974e+00 2.88 -4.058119718e+00 2.90 -4.024922038e+00 2.92 -3.984823171e+00 2.94 -3.940162739e+00 2.96 -3.891622894e+00 2.98 -3.838344353e+00 3.00 -3.778477034e+00 3.02 -3.711276342e+00 3.04 -3.637026555e+00 3.06 -3.556361686e+00 3.08 -3.473117159e+00 3.10 -3.394189208e+00 3.12 -3.322120072e+00 3.14 -3.256487807e+00 3.16 -3.196217549e+00 3.18 -3.138582385e+00 3.20 -3.080963961e+00 3.22 -3.021961843e+00 3.24 -2.961599668e+00 3.26 -2.904926645e+00 3.28 -2.854113916e+00 3.30 -2.808940536e+00 3.32 -2.769131214e+00 3.34 -2.734273068e+00 3.36 -2.703386994e+00 3.38 -2.674899697e+00 3.40 -2.647138861e+00 3.42 -2.618322134e+00 3.44 -2.586420372e+00 3.46 -2.549806472e+00 3.48 -2.507217733e+00 3.50 -2.457673202e+00 3.52 -2.400429695e+00 3.54 -2.335916681e+00 3.56 -2.265747353e+00 3.58 -2.190216403e+00 3.60 -2.109404239e+00 3.62 -2.023170639e+00 3.64 -1.930990896e+00 3.66 -1.831562456e+00 3.68 -1.723192826e+00 3.70 -1.608412224e+00 3.72 -1.492267714e+00 3.74 -1.379230062e+00 3.76 -1.274371486e+00 3.78 -1.183679634e+00 3.80 -1.113131872e+00 3.82 -1.058427283e+00 3.84 -1.016822879e+00 3.86 -9.881582577e-01 3.88 -9.714246418e-01 3.90 -9.650647752e-01 3.92 -9.666865262e-01 3.94 -9.734427945e-01 3.96 -9.825383849e-01 3.98 -9.912246995e-01 4.00 -9.967645257e-01 4.02 -9.963770181e-01 4.04 -9.871607128e-01 4.06 -9.660028084e-01 4.08 -9.299135259e-01 4.10 -8.785240358e-01 4.12 -8.133683055e-01 4.14 -7.362792182e-01 4.16 -6.498047231e-01 4.18 -5.570564941e-01 4.20 -4.614722214e-01 4.22 -3.665083463e-01 4.24 -2.753081280e-01 4.26 -1.904356642e-01 4.28 -1.135364571e-01 4.30 -4.487304549e-02 4.32 1.619218515e-02 4.34 7.023394802e-02 4.36 1.176687096e-01 4.38 1.587606096e-01 4.40 1.936377201e-01 4.42 2.223129774e-01 4.44 2.446535347e-01 4.46 2.604252181e-01 4.48 2.694485805e-01 4.50 2.715823395e-01 4.52 2.673033164e-01 4.54 2.575454363e-01 4.56 2.433153387e-01 4.58 2.257168489e-01 4.60 2.059446250e-01 4.62 1.852225743e-01 4.64 1.648346870e-01 4.66 1.463055722e-01 4.68 1.313396505e-01 4.70 1.217083326e-01 4.72 1.189265885e-01 4.74 1.232093114e-01 4.76 1.343502009e-01 4.78 1.520312251e-01 4.80 1.756823778e-01 4.82 2.042840995e-01 4.84 2.362852026e-01 4.86 2.697125491e-01 4.88 3.025160591e-01 4.90 3.327384328e-01 4.92 3.586612249e-01 4.94 3.791131647e-01 4.96 3.934851689e-01 4.98 4.012192246e-01 5.00 4.017872426e-01 5.02 3.947772872e-01 5.04 3.802993144e-01 5.06 3.592315487e-01 5.08 3.330710018e-01 5.10 3.037017251e-01 5.12 2.731440546e-01 5.14 2.433328489e-01 5.16 2.160372942e-01 5.18 1.928066444e-01 5.20 1.746386907e-01 5.22 1.610155945e-01 5.24 1.509654305e-01 5.26 1.435161680e-01 5.28 1.377104256e-01 5.30 1.326033574e-01 5.32 1.272619232e-01 5.34 1.207667171e-01 5.36 1.122141984e-01 5.38 1.017627756e-01 5.40 9.208952129e-02 5.42 8.363821605e-02 5.44 7.667681560e-02 5.46 7.145507395e-02 5.48 6.819150655e-02 5.50 6.705702816e-02 5.52 6.815831135e-02 5.54 7.152171146e-02 5.56 7.707599750e-02 5.58 8.458276839e-02 5.60 9.359587376e-02 5.62 1.035893547e-01 5.64 1.139881969e-01 5.66 1.241855915e-01 5.68 1.335614826e-01 5.70 1.415024033e-01 5.72 1.474220856e-01 5.74 1.507827331e-01 5.76 1.511173132e-01 5.78 1.480518708e-01 5.80 1.413807410e-01 5.82 1.312459574e-01 5.84 1.181434349e-01 5.86 1.028261507e-01 5.88 8.619123042e-02 5.90 6.916796686e-02 5.92 5.262191460e-02 5.94 3.728776116e-02 5.96 2.373915759e-02 5.98 1.239335962e-02 6.00 3.485298300e-03