# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Setyawan-W-Gao-N-Kurtz-R-J--W-Re # implementation = 2018--Setyawan-W--W-Re--LAMMPS--ipr1 # composition = ReW2 # 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 5.517946592e+03 0.90 5.108999288e+03 0.92 4.734952198e+03 0.94 4.393497521e+03 0.96 4.082532091e+03 0.98 3.799338353e+03 1.00 3.541739506e+03 1.02 3.308020271e+03 1.04 3.093784503e+03 1.06 2.897673156e+03 1.08 2.716616954e+03 1.10 2.548929661e+03 1.12 2.394020121e+03 1.14 2.250879517e+03 1.16 2.117793601e+03 1.18 1.993009592e+03 1.20 1.874974833e+03 1.22 1.754572475e+03 1.24 1.640955552e+03 1.26 1.533995026e+03 1.28 1.433455510e+03 1.30 1.338957108e+03 1.32 1.250216198e+03 1.34 1.166834949e+03 1.36 1.088321358e+03 1.38 1.014269816e+03 1.40 9.443701791e+02 1.42 8.783713760e+02 1.44 8.160305510e+02 1.46 7.571220933e+02 1.48 7.014330330e+02 1.50 6.488170688e+02 1.52 5.991615404e+02 1.54 5.523213108e+02 1.56 5.081719414e+02 1.58 4.666100201e+02 1.60 4.275432588e+02 1.62 3.909376343e+02 1.64 3.566980955e+02 1.66 3.246634068e+02 1.68 2.947072793e+02 1.70 2.667346883e+02 1.72 2.406610519e+02 1.74 2.164022960e+02 1.76 1.939015484e+02 1.78 1.730955325e+02 1.80 1.539091240e+02 1.82 1.362653411e+02 1.84 1.200782926e+02 1.86 1.052619311e+02 1.88 9.173181446e+01 1.90 7.940430965e+01 1.92 6.820451583e+01 1.94 5.805790538e+01 1.96 4.890420959e+01 1.98 4.072424102e+01 2.00 3.349234800e+01 2.02 2.714030431e+01 2.04 2.159586830e+01 2.06 1.679937931e+01 2.08 1.269012670e+01 2.10 9.211820643e+00 2.12 6.301770053e+00 2.14 3.889382966e+00 2.16 1.913387566e+00 2.18 3.141286136e-01 2.20 -9.663519370e-01 2.22 -1.985576981e+00 2.24 -2.800081011e+00 2.26 -3.457703561e+00 2.28 -4.003666712e+00 2.30 -4.472923988e+00 2.32 -4.881900687e+00 2.34 -5.244785569e+00 2.36 -5.570937199e+00 2.38 -5.863969097e+00 2.40 -6.125655169e+00 2.42 -6.356995009e+00 2.44 -6.559228873e+00 2.46 -6.733778995e+00 2.48 -6.881150632e+00 2.50 -7.001470299e+00 2.52 -7.096287244e+00 2.54 -7.167679644e+00 2.56 -7.217711058e+00 2.58 -7.249237339e+00 2.60 -7.265483343e+00 2.62 -7.268710758e+00 2.64 -7.260817238e+00 2.66 -7.242593453e+00 2.68 -7.214365921e+00 2.70 -7.175948099e+00 2.72 -7.127224155e+00 2.74 -7.070468146e+00 2.76 -7.007486063e+00 2.78 -6.938953672e+00 2.80 -6.865437201e+00 2.82 -6.787440925e+00 2.84 -6.705409151e+00 2.86 -6.619728311e+00 2.88 -6.530729194e+00 2.90 -6.438843679e+00 2.92 -6.345064063e+00 2.94 -6.250583907e+00 2.96 -6.156579860e+00 2.98 -6.064159204e+00 3.00 -5.974246322e+00 3.02 -5.887296794e+00 3.04 -5.802661023e+00 3.06 -5.719495833e+00 3.08 -5.636844797e+00 3.10 -5.553674414e+00 3.12 -5.468944965e+00 3.14 -5.381882550e+00 3.16 -5.292328321e+00 3.18 -5.200288268e+00 3.20 -5.105811052e+00 3.22 -5.008992773e+00 3.24 -4.909922002e+00 3.26 -4.808691534e+00 3.28 -4.705546616e+00 3.30 -4.600406802e+00 3.32 -4.492682867e+00 3.34 -4.383401597e+00 3.36 -4.274516978e+00 3.38 -4.166729836e+00 3.40 -4.060248581e+00 3.42 -3.955278585e+00 3.44 -3.852023841e+00 3.46 -3.750687014e+00 3.48 -3.651469495e+00 3.50 -3.554571454e+00 3.52 -3.460194231e+00 3.54 -3.368547280e+00 3.56 -3.279842127e+00 3.58 -3.194290485e+00 3.60 -3.112104418e+00 3.62 -3.033496681e+00 3.64 -2.958731463e+00 3.66 -2.888195674e+00 3.68 -2.822295349e+00 3.70 -2.761438054e+00 3.72 -2.706013090e+00 3.74 -2.654915579e+00 3.76 -2.604577967e+00 3.78 -2.552761115e+00 3.80 -2.499342851e+00 3.82 -2.444355579e+00 3.84 -2.387837389e+00 3.86 -2.329833152e+00 3.88 -2.270395834e+00 3.90 -2.209588066e+00 3.92 -2.147484042e+00 3.94 -2.084171799e+00 3.96 -2.019755981e+00 3.98 -1.954361160e+00 4.00 -1.888135927e+00 4.02 -1.821257698e+00 4.04 -1.753938687e+00 4.06 -1.686432705e+00 4.08 -1.618983105e+00 4.10 -1.551751122e+00 4.12 -1.484931447e+00 4.14 -1.418718108e+00 4.16 -1.353300109e+00 4.18 -1.288860608e+00 4.20 -1.225574304e+00 4.22 -1.163605928e+00 4.24 -1.103107474e+00 4.26 -1.044164005e+00 4.28 -9.867039782e-01 4.30 -9.306360164e-01 4.32 -8.758708093e-01 4.34 -8.223226408e-01 4.36 -7.698929800e-01 4.38 -7.184964611e-01 4.40 -6.681222588e-01 4.42 -6.172670401e-01 4.44 -5.693307219e-01 4.46 -5.286529146e-01 4.48 -4.874083893e-01 4.50 -4.362696962e-01 4.52 -3.740782190e-01 4.54 -3.068041957e-01 4.56 -2.430658309e-01 4.58 -1.868763456e-01 4.60 -1.394203856e-01 4.62 -1.010428550e-01 4.64 -7.134838057e-02 4.66 -4.920457530e-02 4.68 -3.316676195e-02 4.70 -2.185736249e-02 4.72 -1.425498991e-02 4.74 -9.405909155e-03 4.76 -6.207592884e-03 4.78 -3.873077584e-03 4.80 -2.223039384e-03 4.82 -1.129446787e-03 4.84 -4.723721260e-04 4.86 -1.380613211e-04 4.88 -1.661560672e-05 4.90 -3.876043575e-12 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