# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni # implementation = 2013--Shim-J-H--V-Ni--LAMMPS--ipr1 # composition = NiV2 # 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 3.510988244e+02 0.92 3.290959102e+02 0.94 3.083715682e+02 0.96 2.888543543e+02 0.98 2.704767464e+02 1.00 2.531749270e+02 1.02 2.368885796e+02 1.04 2.215606954e+02 1.06 2.071373924e+02 1.08 1.935677440e+02 1.10 1.808036173e+02 1.12 1.687995213e+02 1.14 1.575124623e+02 1.16 1.469018089e+02 1.18 1.369291628e+02 1.20 1.275582387e+02 1.22 1.187547487e+02 1.24 1.104862947e+02 1.26 1.027222660e+02 1.28 9.543374220e+01 1.30 8.859340226e+01 1.32 8.217543744e+01 1.34 7.615546965e+01 1.36 7.051047401e+01 1.38 6.521870551e+01 1.40 6.025962963e+01 1.42 5.561385680e+01 1.44 5.126308018e+01 1.46 4.719001695e+01 1.48 4.337835264e+01 1.50 3.981268841e+01 1.52 3.647849128e+01 1.54 3.336204692e+01 1.56 3.045041488e+01 1.58 2.773138645e+01 1.60 2.519344456e+01 1.62 2.282572588e+01 1.64 2.061798502e+01 1.66 1.856056052e+01 1.68 1.664434281e+01 1.70 1.486074374e+01 1.72 1.320166783e+01 1.74 1.165948509e+01 1.76 1.022700517e+01 1.78 8.897453070e+00 1.80 7.664446026e+00 1.82 6.521971701e+00 1.84 5.464367542e+00 1.86 4.486301275e+00 1.88 3.582752396e+00 1.90 2.748994738e+00 1.92 1.980579938e+00 1.94 1.273321804e+00 1.96 6.232815659e-01 1.98 2.675389320e-02 2.00 -5.197463115e-01 2.02 -1.019496375e+00 2.04 -1.475577673e+00 2.06 -1.890886770e+00 2.08 -2.268145953e+00 2.10 -2.609913204e+00 2.12 -2.918591594e+00 2.14 -3.196438177e+00 2.16 -3.445572396e+00 2.18 -3.667984000e+00 2.20 -3.865540546e+00 2.22 -4.039994473e+00 2.24 -4.192989780e+00 2.26 -4.326068334e+00 2.28 -4.440675830e+00 2.30 -4.538167406e+00 2.32 -4.619812955e+00 2.34 -4.686802130e+00 2.36 -4.740249069e+00 2.38 -4.781196858e+00 2.40 -4.810621734e+00 2.42 -4.829437055e+00 2.44 -4.838497046e+00 2.46 -4.838600625e+00 2.48 -4.830515049e+00 2.50 -4.814958303e+00 2.52 -4.792470826e+00 2.54 -4.763728570e+00 2.56 -4.729298420e+00 2.58 -4.689708981e+00 2.60 -4.645452916e+00 2.62 -4.596989147e+00 2.64 -4.544744923e+00 2.66 -4.489117775e+00 2.68 -4.430477357e+00 2.70 -4.369167172e+00 2.72 -4.305506205e+00 2.74 -4.239790459e+00 2.76 -4.172294395e+00 2.78 -4.103272298e+00 2.80 -4.032959549e+00 2.82 -3.961573832e+00 2.84 -3.889316269e+00 2.86 -3.816372479e+00 2.88 -3.742913581e+00 2.90 -3.669097141e+00 2.92 -3.595068047e+00 2.94 -3.520959352e+00 2.96 -3.446893045e+00 2.98 -3.372980796e+00 3.00 -3.299324635e+00 3.02 -3.226017612e+00 3.04 -3.153144394e+00 3.06 -3.080781846e+00 3.08 -3.008999561e+00 3.10 -2.937860367e+00 3.12 -2.867420796e+00 3.14 -2.797731531e+00 3.16 -2.728837819e+00 3.18 -2.660779862e+00 3.20 -2.593593178e+00 3.22 -2.527308952e+00 3.24 -2.461954348e+00 3.26 -2.397552814e+00 3.28 -2.334124363e+00 3.30 -2.271685836e+00 3.32 -2.210251147e+00 3.34 -2.149831516e+00 3.36 -2.090435685e+00 3.38 -2.032070118e+00 3.40 -1.974739188e+00 3.42 -1.918445358e+00 3.44 -1.863189343e+00 3.46 -1.808970261e+00 3.48 -1.755785782e+00 3.50 -1.703632257e+00 3.52 -1.652504842e+00 3.54 -1.602397620e+00 3.56 -1.553303703e+00 3.58 -1.505215333e+00 3.60 -1.458123981e+00 3.62 -1.412020427e+00 3.64 -1.366894844e+00 3.66 -1.322736872e+00 3.68 -1.279535687e+00 3.70 -1.237280066e+00 3.72 -1.195958445e+00 3.74 -1.155558972e+00 3.76 -1.116069560e+00 3.78 -1.077477931e+00 3.80 -1.039771661e+00 3.82 -1.002938212e+00 3.84 -9.669649773e-01 3.86 -9.318393026e-01 3.88 -8.975485228e-01 3.90 -8.640799843e-01 3.92 -8.314210695e-01 3.94 -7.995592171e-01 3.96 -7.684819409e-01 3.98 -7.381768452e-01 4.00 -7.086316395e-01 4.02 -6.798341499e-01 4.04 -6.517723290e-01 4.06 -6.244342646e-01 4.08 -5.978081855e-01 4.10 -5.718824669e-01 4.12 -5.466456335e-01 4.14 -5.220863616e-01 4.16 -4.981934797e-01 4.18 -4.749559680e-01 4.20 -4.523629567e-01 4.22 -4.304037234e-01 4.24 -4.090676891e-01 4.26 -3.879452940e-01 4.28 -3.590748944e-01 4.30 -3.015317414e-01 4.32 -2.122099098e-01 4.34 -1.775031768e-01 4.36 -1.645304411e-01 4.38 -1.519875793e-01 4.40 -1.398661877e-01 4.42 -1.281579340e-01 4.44 -1.168545541e-01 4.46 -1.059478486e-01 4.48 -9.542968035e-02 4.50 -8.529197126e-02 4.52 -7.552669968e-02 4.54 -6.612589801e-02 4.56 -5.708165052e-02 4.58 -4.838609137e-02 4.60 -4.003140304e-02 4.62 -3.200981503e-02 4.64 -2.431360281e-02 4.66 -1.693508722e-02 4.68 -9.866634217e-03 4.70 -3.100654847e-03 4.72 3.370394248e-03 4.74 9.554010103e-03 4.76 1.545764228e-02 4.78 2.108869141e-02 4.80 2.645450735e-02 4.82 3.156238713e-02 4.84 3.641957243e-02 4.86 4.103324696e-02 4.88 4.541053342e-02 4.90 4.955849033e-02 4.92 5.325128132e-02 4.94 5.339298000e-02 4.96 4.227013140e-02 4.98 1.611370289e-02 5.00 -1.448561744e-22 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