# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pt-C # implementation = 2020--Jeong-G-U--Pt-C--LAMMPS--ipr1 # composition = C2Pt # 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 1.311876425e+03 0.86 1.199769968e+03 0.88 1.096672593e+03 0.90 1.001900093e+03 0.92 9.148169585e+02 0.94 8.348331817e+02 0.96 7.614012454e+02 0.98 6.940132987e+02 1.00 6.321985012e+02 1.02 5.755205280e+02 1.04 5.235752277e+02 1.06 4.759884236e+02 1.08 4.324138508e+02 1.10 3.925312221e+02 1.12 3.560444150e+02 1.14 3.226797731e+02 1.16 2.921845160e+02 1.18 2.643252520e+02 1.20 2.388865858e+02 1.22 2.156698192e+02 1.24 1.944917357e+02 1.26 1.751834676e+02 1.28 1.575894382e+02 1.30 1.415663761e+02 1.32 1.269823968e+02 1.34 1.137161477e+02 1.36 1.016560126e+02 1.38 9.069937151e+01 1.40 8.075191366e+01 1.42 7.172699859e+01 1.44 6.354506355e+01 1.46 5.613307372e+01 1.48 4.942401237e+01 1.50 4.335640858e+01 1.52 3.787389972e+01 1.54 3.292482658e+01 1.56 2.846185878e+01 1.58 2.444164839e+01 1.60 2.082450980e+01 1.62 1.757412410e+01 1.64 1.465726597e+01 1.66 1.204355181e+01 1.68 9.705207291e+00 1.70 7.616853078e+00 1.72 5.755307327e+00 1.74 4.099403755e+00 1.76 2.629824096e+00 1.78 1.328943890e+00 1.80 1.806905827e-01 1.82 -8.295869776e-01 1.84 -1.715238531e+00 1.86 -2.488422682e+00 1.88 -3.160208209e+00 1.90 -3.740667106e+00 1.92 -4.238960002e+00 1.94 -4.663414548e+00 1.96 -5.021597329e+00 1.98 -5.320379821e+00 2.00 -5.565998845e+00 2.02 -5.764111985e+00 2.04 -5.919847485e+00 2.06 -6.037783616e+00 2.08 -6.121963576e+00 2.10 -6.176059603e+00 2.12 -6.203415690e+00 2.14 -6.207074589e+00 2.16 -6.189802680e+00 2.18 -6.154112892e+00 2.20 -6.102285799e+00 2.22 -6.036389045e+00 2.24 -5.958295230e+00 2.26 -5.869698358e+00 2.28 -5.772128970e+00 2.30 -5.666968063e+00 2.32 -5.555459883e+00 2.34 -5.438723682e+00 2.36 -5.317764522e+00 2.38 -5.193483201e+00 2.40 -5.066685358e+00 2.42 -4.938089844e+00 2.44 -4.808336388e+00 2.46 -4.677992646e+00 2.48 -4.547560651e+00 2.50 -4.417482735e+00 2.52 -4.288146955e+00 2.54 -4.159892063e+00 2.56 -4.033012062e+00 2.58 -3.907760375e+00 2.60 -3.784353674e+00 2.62 -3.662975369e+00 2.64 -3.543778827e+00 2.66 -3.426890301e+00 2.68 -3.312411632e+00 2.70 -3.200422717e+00 2.72 -3.090983783e+00 2.74 -2.984137474e+00 2.76 -2.879910781e+00 2.78 -2.778316814e+00 2.80 -2.679356450e+00 2.82 -2.583019861e+00 2.84 -2.489287934e+00 2.86 -2.398133601e+00 2.88 -2.309523078e+00 2.90 -2.223417037e+00 2.92 -2.139771704e+00 2.94 -2.058539892e+00 2.96 -1.979671975e+00 2.98 -1.903116801e+00 3.00 -1.828822549e+00 3.02 -1.756737509e+00 3.04 -1.686810810e+00 3.06 -1.618993060e+00 3.08 -1.553236905e+00 3.10 -1.489497501e+00 3.12 -1.427732874e+00 3.14 -1.367904178e+00 3.16 -1.309975831e+00 3.18 -1.253915524e+00 3.20 -1.199694108e+00 3.22 -1.147285354e+00 3.24 -1.096665593e+00 3.26 -1.047813248e+00 3.28 -1.000708277e+00 3.30 -9.553315382e-01 3.32 -9.116641144e-01 3.34 -8.696866171e-01 3.36 -8.293785023e-01 3.38 -7.907174272e-01 3.40 -7.536786784e-01 3.42 -7.182346942e-01 3.44 -6.843547028e-01 3.46 -6.520044917e-01 3.48 -6.211463137e-01 3.50 -5.917389331e-01 3.52 -5.637378040e-01 3.54 -5.370953689e-01 3.56 -5.117614616e-01 3.58 -4.876837907e-01 3.60 -4.648084825e-01 3.62 -4.430806567e-01 3.64 -4.224450121e-01 3.66 -4.028463995e-01 3.68 -3.842303615e-01 3.70 -3.665436235e-01 3.72 -3.497345225e-01 3.74 -3.337533658e-01 3.76 -3.185527145e-01 3.78 -3.040875903e-01 3.80 -2.903156079e-01 3.82 -2.772030747e-01 3.84 -2.652314265e-01 3.86 -2.566605058e-01 3.88 -2.535051814e-01 3.90 -2.481320087e-01 3.92 -2.369465451e-01 3.94 -2.262533367e-01 3.96 -2.160314907e-01 3.98 -2.062609432e-01 4.00 -1.969224309e-01 4.02 -1.879974646e-01 4.04 -1.794683025e-01 4.06 -1.713179234e-01 4.08 -1.635300012e-01 4.10 -1.560888799e-01 4.12 -1.489795485e-01 4.14 -1.421876171e-01 4.16 -1.356992935e-01 4.18 -1.295013603e-01 4.20 -1.235811529e-01 4.22 -1.179265378e-01 4.24 -1.125258921e-01 4.26 -1.073680834e-01 4.28 -1.024424498e-01 4.30 -9.773878221e-02 4.32 -9.324730520e-02 4.34 -8.895866019e-02 4.36 -8.486388834e-02 4.38 -8.095441443e-02 4.40 -7.722203117e-02 4.42 -7.343117468e-02 4.44 -6.682033286e-02 4.46 -5.122771387e-02 4.48 -2.303933672e-02 4.50 -8.170676191e-23 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