# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Clement-A-Auger-T--Cu-Zn # implementation = 2022--Clement-A--Cu-Zn--LAMMPS--ipr1 # composition = Cu2Zn # 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 2024-11-27 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 nan 0.98 nan 1.00 nan 1.02 3.627215815e+02 1.04 3.302041219e+02 1.06 3.007031274e+02 1.08 2.739229653e+02 1.10 2.495983080e+02 1.12 2.274894980e+02 1.14 2.073795669e+02 1.16 1.890726348e+02 1.18 1.723940312e+02 1.20 1.571895913e+02 1.22 1.433223933e+02 1.24 1.306692082e+02 1.26 1.191189402e+02 1.28 1.085721266e+02 1.30 9.893976890e+01 1.32 9.014142975e+01 1.34 8.210363695e+01 1.36 7.475904570e+01 1.38 6.804602735e+01 1.40 6.190847942e+01 1.42 5.629572149e+01 1.44 5.116199825e+01 1.46 4.646554423e+01 1.48 4.216792452e+01 1.50 3.823405700e+01 1.52 3.463244478e+01 1.54 3.133513876e+01 1.56 2.831706433e+01 1.58 2.555528427e+01 1.60 2.302872896e+01 1.62 2.071795439e+01 1.64 1.860493016e+01 1.66 1.667284570e+01 1.68 1.490601964e+01 1.70 1.329048554e+01 1.72 1.181359706e+01 1.74 1.046356768e+01 1.76 9.229789892e+00 1.78 8.102586947e+00 1.80 7.073058571e+00 1.82 6.133024698e+00 1.84 5.275002241e+00 1.86 4.492165151e+00 1.88 3.778302147e+00 1.90 3.127772163e+00 1.92 2.535450682e+00 1.94 1.996650860e+00 1.96 1.507036245e+00 1.98 1.062551132e+00 2.00 6.593962105e-01 2.02 2.940446736e-01 2.04 -3.672058788e-02 2.06 -3.361853167e-01 2.08 -6.076035921e-01 2.10 -8.515812116e-01 2.12 -1.070491134e+00 2.14 -1.266519959e+00 2.16 -1.441692347e+00 2.18 -1.597879331e+00 2.20 -1.736723213e+00 2.22 -1.859256988e+00 2.24 -1.966321865e+00 2.26 -2.058781846e+00 2.28 -2.137502428e+00 2.30 -2.203342184e+00 2.32 -2.257144593e+00 2.34 -2.299739507e+00 2.36 -2.331942398e+00 2.38 -2.354553168e+00 2.40 -2.368352250e+00 2.42 -2.374093941e+00 2.44 -2.372501472e+00 2.46 -2.364259555e+00 2.48 -2.350014025e+00 2.50 -2.330371850e+00 2.52 -2.305905733e+00 2.54 -2.277164619e+00 2.56 -2.244689679e+00 2.58 -2.209030477e+00 2.60 -2.170752402e+00 2.62 -2.130427735e+00 2.64 -2.088609585e+00 2.66 -2.045796639e+00 2.68 -2.002401258e+00 2.70 -1.958732058e+00 2.72 -1.914994090e+00 2.74 -1.871307682e+00 2.76 -1.827728346e+00 2.78 -1.784275908e+00 2.80 -1.740956838e+00 2.82 -1.697782687e+00 2.84 -1.654783186e+00 2.86 -1.613291654e+00 2.88 -1.573961147e+00 2.90 -1.533684879e+00 2.92 -1.492733531e+00 2.94 -1.451362780e+00 2.96 -1.409801700e+00 2.98 -1.368248315e+00 3.00 -1.326869910e+00 3.02 -1.285835599e+00 3.04 -1.245335229e+00 3.06 -1.205537684e+00 3.08 -1.166589036e+00 3.10 -1.128611880e+00 3.12 -1.091702582e+00 3.14 -1.055928826e+00 3.16 -1.021329322e+00 3.18 -9.879162775e-01 3.20 -9.556801387e-01 3.22 -9.245954366e-01 3.24 -8.946265798e-01 3.26 -8.657327595e-01 3.28 -8.378715897e-01 3.30 -8.110014727e-01 3.32 -7.850829009e-01 3.34 -7.600789802e-01 3.36 -7.359554515e-01 3.38 -7.126804311e-01 3.40 -6.902240234e-01 3.42 -6.685579015e-01 3.44 -6.476549407e-01 3.46 -6.274888506e-01 3.48 -6.080339323e-01 3.50 -5.892648707e-01 3.52 -5.711565981e-01 3.54 -5.536842151e-01 3.56 -5.368219299e-01 3.58 -5.205473884e-01 3.60 -5.048348984e-01 3.62 -4.896602628e-01 3.64 -4.749995389e-01 3.66 -4.608290442e-01 3.68 -4.471253263e-01 3.70 -4.338650943e-01 3.72 -4.210251206e-01 3.74 -4.085821328e-01 3.76 -3.965127244e-01 3.78 -3.847933158e-01 3.80 -3.734001978e-01 3.82 -3.623096847e-01 3.84 -3.514983903e-01 3.86 -3.409436322e-01 3.88 -3.306239539e-01 3.90 -3.205197442e-01 3.92 -3.106139214e-01 3.94 -3.008926430e-01 3.96 -2.913459874e-01 3.98 -2.819685483e-01 4.00 -2.727598670e-01 4.02 -2.637246198e-01 4.04 -2.548724776e-01 4.06 -2.462175687e-01 4.08 -2.377775141e-01 4.10 -2.295720619e-01 4.12 -2.216214237e-01 4.14 -2.139444810e-01 4.16 -2.065570780e-01 4.18 -1.994703152e-01 4.20 -1.926908671e-01 4.22 -1.862186420e-01 4.24 -1.800483227e-01 4.26 -1.741696250e-01 4.28 -1.685682215e-01 4.30 -1.632268063e-01 4.32 -1.581261556e-01 4.34 -1.532460801e-01 4.36 -1.485662052e-01 4.38 -1.440665593e-01 4.40 -1.397279770e-01 4.42 -1.355323441e-01 4.44 -1.314627206e-01 4.46 -1.275033763e-01 4.48 -1.236397723e-01 4.50 -1.198585155e-01 4.52 -1.161473055e-01 4.54 -1.124948885e-01 4.56 -1.088910246e-01 4.58 -1.053264723e-01 4.60 -1.017929869e-01 4.62 -9.828332748e-02 4.64 -9.479126495e-02 4.66 -9.131158319e-02 4.68 -8.784006680e-02 4.70 -8.437347392e-02 4.72 -8.090949802e-02 4.74 -7.744672770e-02 4.76 -7.398462671e-02 4.78 -7.052355419e-02 4.80 -6.706482383e-02 4.82 -6.361083131e-02 4.84 -6.016523879e-02 4.86 -5.673334461e-02 4.88 -5.332220678e-02 4.90 -4.994031158e-02 4.92 -4.659817647e-02 4.94 -4.330826587e-02 4.96 -4.008471207e-02 4.98 -3.694285887e-02 5.00 -3.389864985e-02 5.02 -3.096790991e-02 5.04 -2.816558294e-02 5.06 -2.550500025e-02 5.08 -2.299725058e-02 5.10 -2.065070148e-02 5.12 -1.847034982e-02 5.14 -1.645851448e-02 5.16 -1.461479546e-02 5.18 -1.293601736e-02 5.20 -1.141662461e-02 5.22 -1.004914311e-02 5.24 -8.824663084e-03 5.26 -7.733306099e-03 5.28 -6.764649091e-03 5.30 -5.908088963e-03 5.32 -5.153140080e-03 5.34 -4.489664288e-03 5.36 -3.908037985e-03 5.38 -3.399263845e-03 5.40 -2.955036184e-03 5.42 -2.567769198e-03 5.44 -2.230596742e-03 5.46 -1.937351319e-03 5.48 -1.682528747e-03 5.50 -1.461243728e-03 5.52 -1.269180416e-03 5.54 -1.102541047e-03 5.56 -9.579948574e-04 5.58 -8.326288413e-04 5.60 -7.239013295e-04 5.62 -6.295989885e-04 5.64 -5.477975193e-04 5.66 -4.768261250e-04 5.68 -4.152356636e-04 5.70 -3.617703068e-04 5.72 -3.153424649e-04 5.74 -2.750107097e-04 5.76 -2.399604129e-04 5.78 -2.094868221e-04 5.80 -1.829803089e-04 5.82 -1.599135386e-04 5.84 -1.398303313e-04 5.86 -1.223360078e-04 5.88 -1.070890307e-04 5.90 -9.378857522e-05 5.92 -8.218979578e-05 5.94 -7.206498650e-05 5.96 -6.322208027e-05 5.98 -5.549459665e-05 6.00 -4.873817220e-05