# 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 = CdSeZn2 # 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 nan nan 0.88 1.710378764e+04 1.710378769e+04 0.90 1.490915213e+04 1.490915217e+04 0.92 1.302938231e+04 1.302938235e+04 0.94 1.141293791e+04 1.141293794e+04 0.96 1.002384047e+04 1.002384050e+04 0.98 8.831159301e+03 8.831159328e+03 1.00 7.804237429e+03 7.804237453e+03 1.02 6.916079097e+03 6.916079119e+03 1.04 6.145017221e+03 6.145017242e+03 1.06 5.474313391e+03 5.474313410e+03 1.08 4.889034740e+03 4.889034758e+03 1.10 4.374752618e+03 4.374752634e+03 1.12 3.919673904e+03 3.919673916e+03 1.14 3.515061210e+03 3.515061225e+03 1.16 3.153952247e+03 3.153952258e+03 1.18 2.830701363e+03 2.830701372e+03 1.20 2.541275176e+03 2.541275185e+03 1.22 2.282774953e+03 2.282774961e+03 1.24 2.052498556e+03 2.052498563e+03 1.26 1.847700014e+03 1.847700021e+03 1.28 1.665767813e+03 1.665767820e+03 1.30 1.504420132e+03 1.504420138e+03 1.32 1.361659372e+03 1.361659377e+03 1.34 1.235532228e+03 1.235532233e+03 1.36 1.123994704e+03 1.123994708e+03 1.38 1.024934500e+03 1.024934500e+03 1.40 9.363146469e+02 9.363146480e+02 1.42 8.563464199e+02 8.563464199e+02 1.44 7.835479375e+02 7.835479401e+02 1.46 7.167098330e+02 7.167098330e+02 1.48 6.549354086e+02 6.549354060e+02 1.50 5.976627643e+02 5.976627682e+02 1.52 5.445536723e+02 5.445536747e+02 1.54 4.953896410e+02 4.953896431e+02 1.56 4.500305785e+02 4.500305805e+02 1.58 4.083616910e+02 4.083616929e+02 1.60 3.702565063e+02 3.702565080e+02 1.62 3.355715351e+02 3.355715367e+02 1.64 3.041496228e+02 3.041496239e+02 1.66 2.758234050e+02 2.758234060e+02 1.68 2.504168876e+02 2.504168889e+02 1.70 2.277440956e+02 2.277440967e+02 1.72 2.076053969e+02 2.076053980e+02 1.74 1.897836111e+02 1.897836118e+02 1.76 1.740426869e+02 1.740426878e+02 1.78 1.601314181e+02 1.601314187e+02 1.80 1.477931545e+02 1.477931551e+02 1.82 1.367821602e+02 1.367821607e+02 1.84 1.268834515e+02 1.268834520e+02 1.86 1.179260456e+02 1.179260461e+02 1.88 1.097799307e+02 1.097799311e+02 1.90 1.023411970e+02 1.023411974e+02 1.92 9.552060734e+01 9.552060764e+01 1.94 8.923790838e+01 8.923790865e+01 1.96 8.341813221e+01 8.341813245e+01 1.98 7.799322797e+01 7.799322819e+01 2.00 7.290718984e+01 7.290719004e+01 2.02 6.811946559e+01 6.811946576e+01 2.04 6.360380007e+01 6.360380023e+01 2.06 5.934331588e+01 5.934331592e+01 2.08 5.532595710e+01 5.532595718e+01 2.10 5.154230050e+01 5.154230052e+01 2.12 4.798413668e+01 4.798413671e+01 2.14 4.464319129e+01 4.464319137e+01 2.16 4.151046298e+01 4.151046299e+01 2.18 3.857611436e+01 3.857611439e+01 2.20 3.582952948e+01 3.582952949e+01 2.22 3.325943462e+01 3.325943462e+01 2.24 3.085407599e+01 3.085407601e+01 2.26 2.860147626e+01 2.860147625e+01 2.28 2.648973612e+01 2.648973613e+01 2.30 2.450736332e+01 2.450736333e+01 2.32 2.264357059e+01 2.264357060e+01 2.34 2.088847735e+01 2.088847734e+01 2.36 1.923317930e+01 1.923317929e+01 2.38 1.766971238e+01 1.766971237e+01 2.40 1.619101982e+01 1.619101981e+01 2.42 1.479102526e+01 1.479102525e+01 2.44 1.346478976e+01 1.346478975e+01 2.46 1.220860949e+01 1.220860947e+01 2.48 1.101993880e+01 1.101993878e+01 2.50 9.897118033e+00 9.897118020e+00 2.52 8.838980466e+00 8.838980454e+00 2.54 7.844486301e+00 7.844486290e+00 2.56 6.912515386e+00 6.912515377e+00 2.58 6.041817448e+00 6.041817440e+00 2.60 5.231018710e+00 5.231018711e+00 2.62 4.478624965e+00 4.478624966e+00 2.64 3.783022025e+00 3.783022026e+00 2.66 3.142478119e+00 3.142478119e+00 2.68 2.555149717e+00 2.555149717e+00 2.70 2.019090928e+00 2.019090929e+00 2.72 1.532266750e+00 1.532266750e+00 2.74 1.092570035e+00 1.092570032e+00 2.76 6.978431220e-01 6.978431170e-01 2.78 3.459005314e-01 3.459005272e-01 2.80 3.455528307e-02 3.455527967e-02 2.82 -2.383560824e-01 -2.383560840e-01 2.84 -4.749517157e-01 -4.749517187e-01 2.86 -6.772889560e-01 -6.772889576e-01 2.88 -8.473605354e-01 -8.473605357e-01 2.90 -9.871048635e-01 -9.871048637e-01 2.92 -1.098431467e+00 -1.098431467e+00 2.94 -1.183260041e+00 -1.183260041e+00 2.96 -1.243563680e+00 -1.243563680e+00 2.98 -1.281403495e+00 -1.281403495e+00 3.00 -1.298940953e+00 -1.298940953e+00 3.02 -1.298422200e+00 -1.298422200e+00 3.04 -1.282141869e+00 -1.282141869e+00 3.06 -1.252401159e+00 -1.252401159e+00 3.08 -1.211468394e+00 -1.211468394e+00 3.10 -1.161540638e+00 -1.161540638e+00 3.12 -1.104704168e+00 -1.104704168e+00 3.14 -1.042894623e+00 -1.042894623e+00 3.16 -9.778592598e-01 -9.778592598e-01 3.18 -9.111246553e-01 -9.111246553e-01 3.20 -8.439740827e-01 -8.439740827e-01 3.22 -7.774393762e-01 -7.774393762e-01 3.24 -7.123118988e-01 -7.123118988e-01 3.26 -6.491754160e-01 -6.491754160e-01 3.28 -5.884592502e-01 -5.884592502e-01 3.30 -5.305025923e-01 -5.305025923e-01 3.32 -4.756119339e-01 -4.756119339e-01 3.34 -4.240890268e-01 -4.240890268e-01 3.36 -3.762157392e-01 -3.762157392e-01 3.38 -3.322073476e-01 -3.322073476e-01 3.40 -2.921676767e-01 -2.921676767e-01 3.42 -2.560696396e-01 -2.560696396e-01 3.44 -2.237578003e-01 -2.237578003e-01 3.46 -1.949641069e-01 -1.949641069e-01 3.48 -1.693350861e-01 -1.693350861e-01 3.50 -1.464701997e-01 -1.464701997e-01 3.52 -1.259685756e-01 -1.259685756e-01 3.54 -1.074774293e-01 -1.074774293e-01 3.56 -9.073142803e-02 -9.073142803e-02 3.58 -7.557057829e-02 -7.557057829e-02 3.60 -6.192867875e-02 -6.192867875e-02 3.62 -4.979670290e-02 -4.979670290e-02 3.64 -3.917950626e-02 -3.917950626e-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 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00