# 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 = HgS2Zn # 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 2.453650680e+04 2.453650673e+04 0.88 2.129997202e+04 2.129997196e+04 0.90 1.853823766e+04 1.853823760e+04 0.92 1.617495922e+04 1.617495916e+04 0.94 1.415349826e+04 1.415349822e+04 0.96 1.242988748e+04 1.242988744e+04 0.98 1.096210121e+04 1.096210118e+04 1.00 9.706624342e+03 9.706624310e+03 1.02 8.622705520e+03 8.622705491e+03 1.04 7.678834370e+03 7.678834343e+03 1.06 6.853689885e+03 6.853689860e+03 1.08 6.130489342e+03 6.130489324e+03 1.10 5.494151164e+03 5.494151143e+03 1.12 4.930503024e+03 4.930503008e+03 1.14 4.426688592e+03 4.426688574e+03 1.16 3.972737792e+03 3.972737778e+03 1.18 3.562127850e+03 3.562127837e+03 1.20 3.191320477e+03 3.191320466e+03 1.22 2.858409144e+03 2.858409133e+03 1.24 2.561778514e+03 2.561778504e+03 1.26 2.299443932e+03 2.299443923e+03 1.28 2.068863802e+03 2.068863793e+03 1.30 1.866936824e+03 1.866936816e+03 1.32 1.690084352e+03 1.690084345e+03 1.34 1.534449641e+03 1.534449637e+03 1.36 1.396241402e+03 1.396241399e+03 1.38 1.272178065e+03 1.272178063e+03 1.40 1.159842151e+03 1.159842149e+03 1.42 1.057652859e+03 1.057652858e+03 1.44 9.644716375e+02 9.644716339e+02 1.46 8.793050274e+02 8.793050266e+02 1.48 8.012643391e+02 8.012643361e+02 1.50 7.296034568e+02 7.296034541e+02 1.52 6.637755294e+02 6.637755270e+02 1.54 6.034435930e+02 6.034435908e+02 1.56 5.483906254e+02 5.483906234e+02 1.58 4.984092035e+02 4.984092017e+02 1.60 4.532598309e+02 4.532598293e+02 1.62 4.126694335e+02 4.126694321e+02 1.64 3.763364267e+02 3.763364257e+02 1.66 3.439376955e+02 3.439376946e+02 1.68 3.151360773e+02 3.151360762e+02 1.70 2.895858902e+02 2.895858892e+02 1.72 2.669334278e+02 2.669334268e+02 1.74 2.468130899e+02 2.468130892e+02 1.76 2.288489083e+02 2.288489077e+02 1.78 2.126705128e+02 2.126705121e+02 1.80 1.979399107e+02 1.979399101e+02 1.82 1.843793711e+02 1.843793704e+02 1.84 1.717879158e+02 1.717879153e+02 1.86 1.600350710e+02 1.600350704e+02 1.88 1.490345039e+02 1.490345035e+02 1.90 1.387179139e+02 1.387179134e+02 1.92 1.290251809e+02 1.290251804e+02 1.94 1.199056409e+02 1.199056405e+02 1.96 1.113207626e+02 1.113207622e+02 1.98 1.032437977e+02 1.032437973e+02 2.00 9.565571059e+01 9.565571047e+01 2.02 8.854031522e+01 8.854031510e+01 2.04 8.188195780e+01 8.188195743e+01 2.06 7.566531738e+01 7.566531728e+01 2.08 6.987539479e+01 6.987539457e+01 2.10 6.449707651e+01 6.449707641e+01 2.12 5.951435831e+01 5.951435821e+01 2.14 5.490958362e+01 5.490958346e+01 2.16 5.066303648e+01 5.066303618e+01 2.18 4.675287566e+01 4.675287538e+01 2.20 4.315523835e+01 4.315523811e+01 2.22 3.984447216e+01 3.984447208e+01 2.24 3.679353027e+01 3.679353003e+01 2.26 3.397455497e+01 3.397455477e+01 2.28 3.135966617e+01 3.135966604e+01 2.30 2.892193496e+01 2.892193484e+01 2.32 2.663648585e+01 2.663648573e+01 2.34 2.448161899e+01 2.448161888e+01 2.36 2.243978967e+01 2.243978956e+01 2.38 2.049822858e+01 2.049822848e+01 2.40 1.864893921e+01 1.864893917e+01 2.42 1.688786389e+01 1.688786386e+01 2.44 1.521335894e+01 1.521335891e+01 2.46 1.362466469e+01 1.362466467e+01 2.48 1.212108589e+01 1.212108587e+01 2.50 1.070184150e+01 1.070184148e+01 2.52 9.366084578e+00 9.366084557e+00 2.54 8.112897935e+00 8.112897904e+00 2.56 6.941281458e+00 6.941281430e+00 2.58 5.850139314e+00 5.850139288e+00 2.60 4.838267455e+00 4.838267431e+00 2.62 3.904341499e+00 3.904341477e+00 2.64 3.046905109e+00 3.046905088e+00 2.66 2.264358990e+00 2.264358972e+00 2.68 1.554950707e+00 1.554950718e+00 2.70 9.167653480e-01 9.167653616e-01 2.72 3.477175837e-01 3.477175776e-01 2.74 -1.544550592e-01 -1.544550779e-01 2.76 -5.921971956e-01 -5.921971977e-01 2.78 -9.681385381e-01 -9.681385400e-01 2.80 -1.285094764e+00 -1.285094763e+00 2.82 -1.546065487e+00 -1.546065486e+00 2.84 -1.754229757e+00 -1.754229756e+00 2.86 -1.912937883e+00 -1.912937883e+00 2.88 -2.025699887e+00 -2.025699887e+00 2.90 -2.096170023e+00 -2.096170022e+00 2.92 -2.128127172e+00 -2.128127172e+00 2.94 -2.125450928e+00 -2.125450928e+00 2.96 -2.092093288e+00 -2.092093288e+00 2.98 -2.032046000e+00 -2.032046000e+00 3.00 -1.949303802e+00 -1.949303802e+00 3.02 -1.847823968e+00 -1.847823968e+00 3.04 -1.731482844e+00 -1.731482844e+00 3.06 -1.604030332e+00 -1.604030332e+00 3.08 -1.469043578e+00 -1.469043578e+00 3.10 -1.329881423e+00 -1.329881423e+00 3.12 -1.189641458e+00 -1.189641458e+00 3.14 -1.051121665e+00 -1.051121665e+00 3.16 -9.167886809e-01 -9.167886809e-01 3.18 -7.887543886e-01 -7.887543886e-01 3.20 -6.687619238e-01 -6.687619238e-01 3.22 -5.581810281e-01 -5.581810281e-01 3.24 -4.580112502e-01 -4.580112502e-01 3.26 -3.688901947e-01 -3.688901947e-01 3.28 -2.911039198e-01 -2.911039198e-01 3.30 -2.245988848e-01 -2.245988848e-01 3.32 -1.689995312e-01 -1.689995312e-01 3.34 -1.236393450e-01 -1.236393450e-01 3.36 -8.761093002e-02 -8.761093002e-02 3.38 -5.983278419e-02 -5.983278419e-02 3.40 -3.912457984e-02 -3.912457984e-02 3.42 -2.428097828e-02 -2.428097828e-02 3.44 -1.413393369e-02 -1.413393369e-02 3.46 -7.596966013e-03 -7.596966013e-03 3.48 -3.693563142e-03 -3.693563142e-03 3.50 -1.580337721e-03 -1.580337721e-03 3.52 -5.728163578e-04 -5.728163578e-04 3.54 -1.663621675e-04 -1.663621675e-04 3.56 -3.552459040e-05 -3.552459040e-05 3.58 -4.847516980e-06 -4.847516980e-06 3.60 -3.315014859e-07 -3.315014859e-07 3.62 -7.221973410e-09 -7.221973410e-09 3.64 -1.952070226e-11 -1.952070226e-11 3.66 -6.245657597e-16 -6.245657597e-16 3.68 -8.064107452e-26 -8.064107452e-26 3.70 -2.314535889e-65 -2.314535889e-65 3.72 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 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 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