# 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 = Cd2HgS # 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 2.044608653e+04 2.044608649e+04 0.88 1.782417364e+04 1.782417360e+04 0.90 1.556879476e+04 1.556879472e+04 0.92 1.362000215e+04 1.362000212e+04 0.94 1.193819682e+04 1.193819680e+04 0.96 1.048951739e+04 1.048951737e+04 0.98 9.242517866e+03 9.242517843e+03 1.00 8.169451203e+03 8.169451182e+03 1.02 7.243948972e+03 7.243948953e+03 1.04 6.440598030e+03 6.440598013e+03 1.06 5.735424478e+03 5.735424462e+03 1.08 5.109235310e+03 5.109235297e+03 1.10 4.551303761e+03 4.551303747e+03 1.12 4.055719916e+03 4.055719905e+03 1.14 3.617535426e+03 3.617535414e+03 1.16 3.231726838e+03 3.231726828e+03 1.18 2.892552411e+03 2.892552403e+03 1.20 2.593709301e+03 2.593709293e+03 1.22 2.329422042e+03 2.329422035e+03 1.24 2.095577060e+03 2.095577053e+03 1.26 1.889341658e+03 1.889341652e+03 1.28 1.708013910e+03 1.708013904e+03 1.30 1.548767099e+03 1.548767093e+03 1.32 1.408714175e+03 1.408714170e+03 1.34 1.285005634e+03 1.285005629e+03 1.36 1.175064558e+03 1.175064554e+03 1.38 1.076776273e+03 1.076776269e+03 1.40 9.883823486e+02 9.883823466e+02 1.42 9.082202048e+02 9.082202018e+02 1.44 8.346970704e+02 8.346970664e+02 1.46 7.665431604e+02 7.665431578e+02 1.48 7.030073098e+02 7.030073073e+02 1.50 6.437136287e+02 6.437136264e+02 1.52 5.884304990e+02 5.884304968e+02 1.54 5.369926495e+02 5.369926475e+02 1.56 4.892744643e+02 4.892744625e+02 1.58 4.451597211e+02 4.451597195e+02 1.60 4.045199445e+02 4.045199429e+02 1.62 3.672124772e+02 3.672124758e+02 1.64 3.330863278e+02 3.330863268e+02 1.66 3.019877221e+02 3.019877211e+02 1.68 2.737629173e+02 2.737629162e+02 1.70 2.482582213e+02 2.482582203e+02 1.72 2.253191795e+02 2.253191786e+02 1.74 2.047900001e+02 2.047899994e+02 1.76 1.865128988e+02 1.865128982e+02 1.78 1.703246102e+02 1.703246096e+02 1.80 1.560461773e+02 1.560461767e+02 1.82 1.434716095e+02 1.434716090e+02 1.84 1.323663862e+02 1.323663857e+02 1.86 1.224783631e+02 1.224783627e+02 1.88 1.135600727e+02 1.135600724e+02 1.90 1.053994917e+02 1.053994913e+02 1.92 9.784648124e+01 9.784648094e+01 1.94 9.081440592e+01 9.081440563e+01 1.96 8.425376691e+01 8.425376664e+01 1.98 7.812772587e+01 7.812772561e+01 2.00 7.240668941e+01 7.240668934e+01 2.02 6.706879667e+01 6.706879660e+01 2.04 6.209853347e+01 6.209853325e+01 2.06 5.748342262e+01 5.748342256e+01 2.08 5.321087162e+01 5.321087149e+01 2.10 4.926675137e+01 4.926675132e+01 2.12 4.563509437e+01 4.563509432e+01 2.14 4.229805444e+01 4.229805437e+01 2.16 3.923594032e+01 3.923594015e+01 2.18 3.642734247e+01 3.642734232e+01 2.20 3.384939965e+01 3.384939954e+01 2.22 3.147821416e+01 3.147821412e+01 2.24 2.928946109e+01 2.928946097e+01 2.26 2.725916019e+01 2.725916009e+01 2.28 2.536460218e+01 2.536460212e+01 2.30 2.358530744e+01 2.358530738e+01 2.32 2.190386929e+01 2.190386923e+01 2.34 2.030650125e+01 2.030650119e+01 2.36 1.878314970e+01 1.878314965e+01 2.38 1.732717082e+01 1.732717077e+01 2.40 1.593470645e+01 1.593470644e+01 2.42 1.460390526e+01 1.460390525e+01 2.44 1.333407237e+01 1.333407236e+01 2.46 1.212491738e+01 1.212491737e+01 2.48 1.097615260e+01 1.097615258e+01 2.50 9.887414834e+00 9.887414823e+00 2.52 8.858269702e+00 8.858269690e+00 2.54 7.888203332e+00 7.888203310e+00 2.56 6.976610015e+00 6.976609994e+00 2.58 6.122779465e+00 6.122779445e+00 2.60 5.325884699e+00 5.325884679e+00 2.62 4.584970207e+00 4.584970189e+00 2.64 3.898940882e+00 3.898940864e+00 2.66 3.266551974e+00 3.266551957e+00 2.68 2.686400554e+00 2.686400562e+00 2.70 2.156918357e+00 2.156918367e+00 2.72 1.676367986e+00 1.676367977e+00 2.74 1.242841280e+00 1.242841257e+00 2.76 8.542617376e-01 8.542617304e-01 2.78 5.083917312e-01 5.083917239e-01 2.80 2.028449769e-01 2.028449775e-01 2.82 -6.489420110e-02 -6.489420060e-02 2.84 -2.974447476e-01 -2.974447472e-01 2.86 -4.974941799e-01 -4.974941796e-01 2.88 -6.677557265e-01 -6.677557263e-01 2.90 -8.109173871e-01 -8.109173869e-01 2.92 -9.295845276e-01 -9.295845275e-01 2.94 -1.026219311e+00 -1.026219311e+00 2.96 -1.103082577e+00 -1.103082577e+00 2.98 -1.162186426e+00 -1.162186426e+00 3.00 -1.205267944e+00 -1.205267944e+00 3.02 -1.233794716e+00 -1.233794716e+00 3.04 -1.249008641e+00 -1.249008641e+00 3.06 -1.252003903e+00 -1.252003903e+00 3.08 -1.243818573e+00 -1.243818573e+00 3.10 -1.225505394e+00 -1.225505394e+00 3.12 -1.198151983e+00 -1.198151983e+00 3.14 -1.162853008e+00 -1.162853008e+00 3.16 -1.120670689e+00 -1.120670689e+00 3.18 -1.072612668e+00 -1.072612668e+00 3.20 -1.019625239e+00 -1.019625239e+00 3.22 -9.625933279e-01 -9.625933279e-01 3.24 -9.023453742e-01 -9.023453742e-01 3.26 -8.396630816e-01 -8.396630816e-01 3.28 -7.752952532e-01 -7.752952532e-01 3.30 -7.099737622e-01 -7.099737622e-01 3.32 -6.444284016e-01 -6.444284016e-01 3.34 -5.793963969e-01 -5.793963969e-01 3.36 -5.156224859e-01 -5.156224859e-01 3.38 -4.538473663e-01 -4.538473663e-01 3.40 -3.947859655e-01 -3.947859655e-01 3.42 -3.391006536e-01 -3.391006536e-01 3.44 -2.873753076e-01 -2.873753076e-01 3.46 -2.400930275e-01 -2.400930275e-01 3.48 -1.976168604e-01 -1.976168604e-01 3.50 -1.601727203e-01 -1.601727203e-01 3.52 -1.278353586e-01 -1.278353586e-01 3.54 -1.005193932e-01 -1.005193932e-01 3.56 -7.797807951e-02 -7.797807951e-02 3.58 -5.981300222e-02 -5.981300222e-02 3.60 -4.549793223e-02 -4.549793223e-02 3.62 -3.441913665e-02 -3.441913665e-02 3.64 -2.593161344e-02 -2.593161344e-02 3.66 -1.942532907e-02 -1.942532907e-02 3.68 -1.438799405e-02 -1.438799405e-02 3.70 -1.044460402e-02 -1.044460402e-02 3.72 -7.356313971e-03 -7.356313971e-03 3.74 -4.979227452e-03 -4.979227452e-03 3.76 -3.210048679e-03 -3.210048679e-03 3.78 -1.951678306e-03 -1.951678306e-03 3.80 -1.105219929e-03 -1.105219929e-03 3.82 -5.735659563e-04 -5.735659563e-04 3.84 -2.669493935e-04 -2.669493935e-04 3.86 -1.081977923e-04 -1.081977923e-04 3.88 -3.665447772e-05 -3.665447772e-05 3.90 -9.783512214e-06 -9.783512214e-06 3.92 -1.883610737e-06 -1.883610737e-06 3.94 -2.278738906e-07 -2.278738906e-07 3.96 -1.378476107e-08 -1.378476107e-08 3.98 -2.774037225e-10 -2.774037225e-10 4.00 -8.302804657e-13 -8.302804657e-13 4.02 -5.850984575e-17 -5.850984575e-17 4.04 -4.601369588e-25 -4.601369588e-25 4.06 -6.938679453e-48 -6.938679453e-48 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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