# 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 = CdSZn2 # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 1.833595049e+04 1.833595058e+04 0.88 1.594120758e+04 1.594120766e+04 0.90 1.390138811e+04 1.390138818e+04 0.92 1.215816218e+04 1.215816225e+04 0.94 1.066385399e+04 1.066385404e+04 0.96 9.379763490e+03 9.379763537e+03 0.98 8.275132778e+03 8.275132821e+03 1.00 7.323355932e+03 7.323355971e+03 1.02 6.499339612e+03 6.499339648e+03 1.04 5.780800138e+03 5.780800172e+03 1.06 5.149466529e+03 5.149466560e+03 1.08 4.592103942e+03 4.592103965e+03 1.10 4.098890766e+03 4.098890792e+03 1.12 3.660858960e+03 3.660858980e+03 1.14 3.270349378e+03 3.270349401e+03 1.16 2.921739158e+03 2.921739176e+03 1.18 2.611007885e+03 2.611007901e+03 1.20 2.335065409e+03 2.335065423e+03 1.22 2.091178039e+03 2.091178052e+03 1.24 1.876555666e+03 1.876555678e+03 1.26 1.688169451e+03 1.688169462e+03 1.28 1.522937145e+03 1.522937155e+03 1.30 1.377993032e+03 1.377993041e+03 1.32 1.250699407e+03 1.250699415e+03 1.34 1.138476210e+03 1.138476216e+03 1.36 1.038770024e+03 1.038770030e+03 1.38 9.491966362e+02 9.491966398e+02 1.40 8.677666731e+02 8.677666758e+02 1.42 7.930686011e+02 7.930686044e+02 1.44 7.242828081e+02 7.242828140e+02 1.46 6.609376823e+02 6.609376851e+02 1.48 6.026307015e+02 6.026307058e+02 1.50 5.489727643e+02 5.489727683e+02 1.52 4.996236302e+02 4.996236339e+02 1.54 4.543230370e+02 4.543230404e+02 1.56 4.128801634e+02 4.128801666e+02 1.58 3.751230932e+02 3.751230961e+02 1.60 3.408634665e+02 3.408634692e+02 1.62 3.098927057e+02 3.098927082e+02 1.64 2.819876907e+02 2.819876926e+02 1.66 2.569176888e+02 2.569176905e+02 1.68 2.344501848e+02 2.344501868e+02 1.70 2.143531550e+02 2.143531568e+02 1.72 1.963925826e+02 1.963925843e+02 1.74 1.803277756e+02 1.803277768e+02 1.76 1.659120933e+02 1.659120945e+02 1.78 1.529050368e+02 1.529050379e+02 1.80 1.410923017e+02 1.410923027e+02 1.82 1.303053106e+02 1.303053116e+02 1.84 1.204288300e+02 1.204288309e+02 1.86 1.113874959e+02 1.113874967e+02 1.88 1.031193870e+02 1.031193875e+02 1.90 9.555926473e+01 9.555926523e+01 1.92 8.863619826e+01 8.863619871e+01 1.94 8.227593879e+01 8.227593920e+01 1.96 7.640503071e+01 7.640503108e+01 1.98 7.095629877e+01 7.095629910e+01 2.00 6.587443482e+01 6.587443491e+01 2.02 6.111925449e+01 6.111925458e+01 2.04 5.666441318e+01 5.666441341e+01 2.06 5.249243183e+01 5.249243189e+01 2.08 4.859012925e+01 4.859012937e+01 2.10 4.494642644e+01 4.494642648e+01 2.12 4.155094196e+01 4.155094200e+01 2.14 3.839275413e+01 3.839275419e+01 2.16 3.545977712e+01 3.545977721e+01 2.18 3.273867844e+01 3.273867851e+01 2.20 3.021497670e+01 3.021497675e+01 2.22 2.787322838e+01 2.787322840e+01 2.24 2.569731600e+01 2.569731605e+01 2.26 2.367086836e+01 2.367086839e+01 2.28 2.177779656e+01 2.177779658e+01 2.30 2.000293030e+01 2.000293032e+01 2.32 1.833268567e+01 1.833268569e+01 2.34 1.675565780e+01 1.675565781e+01 2.36 1.526301083e+01 1.526301085e+01 2.38 1.384855303e+01 1.384855304e+01 2.40 1.250844998e+01 1.250844998e+01 2.42 1.124061682e+01 1.124061682e+01 2.44 1.004393111e+01 1.004393112e+01 2.46 8.917538250e+00 8.917538256e+00 2.48 7.860505884e+00 7.860505890e+00 2.50 6.871773341e+00 6.871773347e+00 2.52 5.950162941e+00 5.950162947e+00 2.54 5.094375043e+00 5.094375048e+00 2.56 4.302979472e+00 4.302979477e+00 2.58 3.574408518e+00 3.574408523e+00 2.60 2.906951362e+00 2.906951366e+00 2.62 2.298750738e+00 2.298750741e+00 2.64 1.747802016e+00 1.747802019e+00 2.66 1.251955145e+00 1.251955148e+00 2.68 8.089197079e-01 8.089197094e-01 2.70 4.162741920e-01 4.162741941e-01 2.72 7.147794193e-02 7.147794577e-02 2.74 -2.281118878e-01 -2.281118820e-01 2.76 -4.852198012e-01 -4.852197975e-01 2.78 -7.026283441e-01 -7.026283407e-01 2.80 -8.831519662e-01 -8.831519659e-01 2.82 -1.029610722e+00 -1.029610722e+00 2.84 -1.144804744e+00 -1.144804744e+00 2.86 -1.231494225e+00 -1.231494225e+00 2.88 -1.292386528e+00 -1.292386528e+00 2.90 -1.330133320e+00 -1.330133320e+00 2.92 -1.347337871e+00 -1.347337871e+00 2.94 -1.346569034e+00 -1.346569034e+00 2.96 -1.330373542e+00 -1.330373542e+00 2.98 -1.301274360e+00 -1.301274360e+00 3.00 -1.261743612e+00 -1.261743612e+00 3.02 -1.214147271e+00 -1.214147271e+00 3.04 -1.160672367e+00 -1.160672367e+00 3.06 -1.103255245e+00 -1.103255245e+00 3.08 -1.043524494e+00 -1.043524494e+00 3.10 -9.827652524e-01 -9.827652524e-01 3.12 -9.219130142e-01 -9.219130142e-01 3.14 -8.615875652e-01 -8.615875652e-01 3.16 -8.021727255e-01 -8.021727255e-01 3.18 -7.439324269e-01 -7.439324269e-01 3.20 -6.871298759e-01 -6.871298759e-01 3.22 -6.320983137e-01 -6.320983137e-01 3.24 -5.792284096e-01 -5.792284096e-01 3.26 -5.288983705e-01 -5.288983705e-01 3.28 -4.814143155e-01 -4.814143155e-01 3.30 -4.369872390e-01 -4.369872390e-01 3.32 -3.957271259e-01 -3.957271259e-01 3.34 -3.576424101e-01 -3.576424101e-01 3.36 -3.226442953e-01 -3.226442953e-01 3.38 -2.905569863e-01 -2.905569863e-01 3.40 -2.611346445e-01 -2.611346445e-01 3.42 -2.340852556e-01 -2.340852556e-01 3.44 -2.091004738e-01 -2.091004738e-01 3.46 -1.858888664e-01 -1.858888664e-01 3.48 -1.642079996e-01 -1.642079996e-01 3.50 -1.438890962e-01 -1.438890962e-01 3.52 -1.248477000e-01 -1.248477000e-01 3.54 -1.070763016e-01 -1.070763016e-01 3.56 -9.062074490e-02 -9.062074490e-02 3.58 -7.554930631e-02 -7.554930631e-02 3.60 -6.192626562e-02 -6.192626562e-02 3.62 -4.979658217e-02 -4.979658217e-02 3.64 -3.917950474e-02 -3.917950474e-02 3.66 -3.006585564e-02 -3.006585564e-02 3.68 -2.241647349e-02 -2.241647349e-02 3.70 -1.616159523e-02 -1.616159523e-02 3.72 -1.120149775e-02 -1.120149775e-02 3.74 -7.408789553e-03 -7.408789553e-03 3.76 -4.632735560e-03 -4.632735560e-03 3.78 -2.705897747e-03 -2.705897747e-03 3.80 -1.453125567e-03 -1.453125567e-03 3.82 -7.024778112e-04 -7.024778112e-04 3.84 -2.969916927e-04 -2.969916927e-04 3.86 -1.054395153e-04 -1.054395153e-04 3.88 -2.963753622e-05 -2.963753622e-05 3.90 -6.035827701e-06 -6.035827701e-06 3.92 -7.741307051e-07 -7.741307051e-07 3.94 -4.941919442e-08 -4.941919442e-08 3.96 -1.024014389e-09 -1.024014389e-09 3.98 -2.895297865e-12 -2.895297865e-12 4.00 -1.418126971e-16 -1.418126971e-16 4.02 -1.959267301e-25 -1.959267301e-25 4.04 -4.306274410e-54 -4.306274410e-54 4.06 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 0.000000000e+00 4.28 0.000000000e+00 0.000000000e+00 4.30 0.000000000e+00 0.000000000e+00 4.32 0.000000000e+00 0.000000000e+00 4.34 0.000000000e+00 0.000000000e+00 4.36 0.000000000e+00 0.000000000e+00 4.38 0.000000000e+00 0.000000000e+00 4.40 0.000000000e+00 0.000000000e+00 4.42 0.000000000e+00 0.000000000e+00 4.44 0.000000000e+00 0.000000000e+00 4.46 0.000000000e+00 0.000000000e+00 4.48 0.000000000e+00 0.000000000e+00 4.50 0.000000000e+00 0.000000000e+00 4.52 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 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