# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H # implementation = 2011--Shim-J-H--V-H--LAMMPS--ipr1 # composition = HV2 # 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 1.662328724e+02 0.80 1.558922389e+02 0.82 1.460976644e+02 0.84 1.368249225e+02 0.86 1.280505039e+02 0.88 1.197516350e+02 0.90 1.119062903e+02 0.92 1.044931984e+02 0.94 9.749184389e+01 0.96 9.088246438e+01 0.98 8.464604446e+01 1.00 7.876430652e+01 1.02 7.321969926e+01 1.04 6.799538405e+01 1.06 6.307521974e+01 1.08 5.844374605e+01 1.10 5.408616594e+01 1.12 4.998832725e+01 1.14 4.613670353e+01 1.16 4.251837473e+01 1.18 3.912100738e+01 1.20 3.593283478e+01 1.22 3.294263714e+01 1.24 3.013972179e+01 1.26 2.751390362e+01 1.28 2.505548567e+01 1.30 2.275524009e+01 1.32 2.060438942e+01 1.34 1.859458830e+01 1.36 1.671790556e+01 1.38 1.496680676e+01 1.40 1.333413724e+01 1.42 1.181310566e+01 1.44 1.039726799e+01 1.46 9.080512035e+00 1.48 7.857042511e+00 1.50 6.721366551e+00 1.52 5.668279794e+00 1.54 4.692852940e+00 1.56 3.790418822e+00 1.58 2.956559971e+00 1.60 2.187096664e+00 1.62 1.478075447e+00 1.64 8.257581283e-01 1.66 2.266112255e-01 1.68 -3.227041475e-01 1.70 -8.253419601e-01 1.72 -1.284280527e+00 1.74 -1.702331365e+00 1.76 -2.082147658e+00 1.78 -2.426232341e+00 1.80 -2.736945818e+00 1.82 -3.016513331e+00 1.84 -3.267031981e+00 1.86 -3.490477427e+00 1.88 -3.688710265e+00 1.90 -3.863482112e+00 1.92 -4.016441388e+00 1.94 -4.149138830e+00 1.96 -4.263032204e+00 1.98 -4.359453544e+00 2.00 -4.439642786e+00 2.02 -4.505024331e+00 2.04 -4.556607917e+00 2.06 -4.595459531e+00 2.08 -4.622579163e+00 2.10 -4.638904463e+00 2.12 -4.645314222e+00 2.14 -4.642631667e+00 2.16 -4.631627591e+00 2.18 -4.613023314e+00 2.20 -4.587493502e+00 2.22 -4.555668824e+00 2.24 -4.518138478e+00 2.26 -4.475452585e+00 2.28 -4.428124450e+00 2.30 -4.376632705e+00 2.32 -4.321423339e+00 2.34 -4.262911619e+00 2.36 -4.201483904e+00 2.38 -4.137499361e+00 2.40 -4.071280030e+00 2.42 -4.002590606e+00 2.44 -3.930344509e+00 2.46 -3.858375459e+00 2.48 -3.786264941e+00 2.50 -3.713266503e+00 2.52 -3.639589444e+00 2.54 -3.565426669e+00 2.56 -3.490955703e+00 2.58 -3.416339668e+00 2.60 -3.341728191e+00 2.62 -3.267258270e+00 2.64 -3.193055082e+00 2.66 -3.119232751e+00 2.68 -3.045895070e+00 2.70 -2.973136179e+00 2.72 -2.901041211e+00 2.74 -2.829686886e+00 2.76 -2.759142091e+00 2.78 -2.689468401e+00 2.80 -2.620720596e+00 2.82 -2.552947121e+00 2.84 -2.486190542e+00 2.86 -2.420487956e+00 2.88 -2.355871390e+00 2.90 -2.292368165e+00 2.92 -2.230001247e+00 2.94 -2.168789570e+00 2.96 -2.108748344e+00 2.98 -2.049889338e+00 3.00 -1.992221151e+00 3.02 -1.935749465e+00 3.04 -1.880477278e+00 3.06 -1.826405126e+00 3.08 -1.773531292e+00 3.10 -1.721851997e+00 3.12 -1.671361583e+00 3.14 -1.622052678e+00 3.16 -1.573916361e+00 3.18 -1.526942305e+00 3.20 -1.481118912e+00 3.22 -1.436433449e+00 3.24 -1.392872161e+00 3.26 -1.350420386e+00 3.28 -1.309062656e+00 3.30 -1.268782798e+00 3.32 -1.229564017e+00 3.34 -1.191388984e+00 3.36 -1.154239913e+00 3.38 -1.118097815e+00 3.40 -1.077767363e+00 3.42 -9.855594252e-01 3.44 -7.466921684e-01 3.46 -3.741584905e-01 3.48 -3.285288586e-01 3.50 -3.168204951e-01 3.52 -3.054877169e-01 3.54 -2.945209705e-01 3.56 -2.839107792e-01 3.58 -2.736477569e-01 3.60 -2.637226194e-01 3.62 -2.541261951e-01 3.64 -2.448494349e-01 3.66 -2.358834201e-01 3.68 -2.272193696e-01 3.70 -2.188486468e-01 3.72 -2.107627647e-01 3.74 -2.029533906e-01 3.76 -1.954123501e-01 3.78 -1.881316304e-01 3.80 -1.811033827e-01 3.82 -1.743199246e-01 3.84 -1.677737411e-01 3.86 -1.614574860e-01 3.88 -1.553639823e-01 3.90 -1.494862221e-01 3.92 -1.436110022e-01 3.94 -1.351294196e-01 3.96 -1.163567480e-01 3.98 -7.079158337e-02 4.00 -6.143819169e-23 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 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