# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Zhou-X-W-Ward-D-K-Martin-J-E-et-al--Zn-Cd-Hg-S-Se-Te # implementation = 2013--Zhou-X-W--Zn-Cd-Hg-S-Se-Te--LAMMPS--ipr1 # composition = SeZn2 # 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 1.434131169e+04 0.84 1.240113666e+04 0.86 1.075045190e+04 0.88 9.342568775e+03 0.90 8.141534397e+03 0.92 7.113129394e+03 0.94 6.228049151e+03 0.96 5.465916775e+03 0.98 4.810569045e+03 1.00 4.245389203e+03 1.02 3.753916277e+03 1.04 3.322893644e+03 1.06 2.944552475e+03 1.08 2.614035523e+03 1.10 2.326402035e+03 1.12 2.076274084e+03 1.14 1.857974875e+03 1.16 1.665812909e+03 1.18 1.494963399e+03 1.20 1.342306814e+03 1.22 1.206076352e+03 1.24 1.084946813e+03 1.26 9.776531781e+02 1.28 8.829002904e+02 1.30 7.993405217e+02 1.32 7.255961943e+02 1.34 6.602591796e+02 1.36 6.018674781e+02 1.38 5.489768029e+02 1.40 5.003671578e+02 1.42 4.552383128e+02 1.44 4.132031791e+02 1.46 3.741017022e+02 1.48 3.378549647e+02 1.50 3.044046484e+02 1.52 2.736891062e+02 1.54 2.456339445e+02 1.56 2.201494062e+02 1.58 1.971299813e+02 1.60 1.764549232e+02 1.62 1.579897059e+02 1.64 1.415884120e+02 1.66 1.270967408e+02 1.68 1.143548674e+02 1.70 1.031989567e+02 1.72 9.346047418e+01 1.74 8.496421406e+01 1.76 7.752821749e+01 1.78 7.096827565e+01 1.80 6.510768976e+01 1.82 5.979222905e+01 1.84 5.490629127e+01 1.86 5.037991505e+01 1.88 4.617829499e+01 1.90 4.228104351e+01 1.92 3.866918820e+01 1.94 3.532281114e+01 1.96 3.222137084e+01 1.98 2.934426277e+01 2.00 2.667158973e+01 2.02 2.418509359e+01 2.04 2.186909325e+01 2.06 1.971115488e+01 2.08 1.770216432e+01 2.10 1.583562041e+01 2.12 1.410637970e+01 2.14 1.250952150e+01 2.16 1.103983929e+01 2.18 9.691781604e+00 2.20 8.459469047e+00 2.22 7.336695051e+00 2.24 6.316938703e+00 2.26 5.393386650e+00 2.28 4.558978387e+00 2.30 3.806472375e+00 2.32 3.128540682e+00 2.34 2.517898314e+00 2.36 1.967468314e+00 2.38 1.470580413e+00 2.40 1.021188802e+00 2.42 6.140814667e-01 2.44 2.450357405e-01 2.46 -8.913557714e-02 2.48 -3.906936729e-01 2.50 -6.612397294e-01 2.52 -9.020616616e-01 2.54 -1.114422670e+00 2.56 -1.299686283e+00 2.58 -1.459306777e+00 2.60 -1.594793527e+00 2.62 -1.707694771e+00 2.64 -1.799587874e+00 2.66 -1.872067615e+00 2.68 -1.926731675e+00 2.70 -1.965163229e+00 2.72 -1.988910790e+00 2.74 -1.999465680e+00 2.76 -1.998237888e+00 2.78 -1.986531431e+00 2.80 -1.965521147e+00 2.82 -1.936233295e+00 2.84 -1.899533143e+00 2.86 -1.856123122e+00 2.88 -1.806554991e+00 2.90 -1.751258255e+00 2.92 -1.690584347e+00 2.94 -1.624861535e+00 2.96 -1.554450187e+00 2.98 -1.479784256e+00 3.00 -1.401386975e+00 3.02 -1.319859371e+00 3.04 -1.235854586e+00 3.06 -1.150055953e+00 3.08 -1.063165722e+00 3.10 -9.758993135e-01 3.12 -8.889799490e-01 3.14 -8.031322955e-01 3.16 -7.190749583e-01 3.18 -6.375117664e-01 3.20 -5.591218165e-01 3.22 -4.845482772e-01 3.24 -4.143860020e-01 3.26 -3.491680636e-01 3.28 -2.893514094e-01 3.30 -2.353019584e-01 3.32 -1.872796163e-01 3.34 -1.454239035e-01 3.36 -1.097411644e-01 3.38 -8.009467976e-02 3.40 -5.619941697e-02 3.42 -3.762358127e-02 3.44 -2.379946673e-02 3.46 -1.404612541e-02 3.48 -7.605718817e-03 3.50 -3.693606409e-03 3.52 -1.558812484e-03 3.54 -5.465176153e-04 3.56 -1.489102899e-04 3.58 -2.844536996e-05 3.60 -3.220191780e-06 3.62 -1.610143487e-07 3.64 -2.021036407e-09 3.66 -1.839078264e-12 3.68 -4.186025271e-18 3.70 -3.507320400e-32 3.72 -1.771050022e-129 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 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