# 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 = CdHg2S # 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 1.921970883e+04 1.921970896e+04 0.88 1.671200754e+04 1.671200766e+04 0.90 1.456779407e+04 1.456779417e+04 0.92 1.273232284e+04 1.273232293e+04 0.94 1.116054298e+04 1.116054305e+04 0.96 9.815692099e+03 9.815692169e+03 0.98 8.667396370e+03 8.667396434e+03 1.00 7.686239931e+03 7.686239990e+03 1.02 6.841177120e+03 6.841177175e+03 1.04 6.103479220e+03 6.103479270e+03 1.06 5.451701355e+03 5.451701401e+03 1.08 4.872390554e+03 4.872390589e+03 1.10 4.356622051e+03 4.356622091e+03 1.12 3.896664299e+03 3.896664329e+03 1.14 3.485368859e+03 3.485368892e+03 1.16 3.116581288e+03 3.116581314e+03 1.18 2.785676781e+03 2.785676805e+03 1.20 2.489744086e+03 2.489744107e+03 1.22 2.226750844e+03 2.226750864e+03 1.24 1.994617958e+03 1.994617976e+03 1.26 1.790968791e+03 1.790968807e+03 1.28 1.613197952e+03 1.613197967e+03 1.30 1.458577941e+03 1.458577956e+03 1.32 1.324258009e+03 1.324258022e+03 1.34 1.207212421e+03 1.207212431e+03 1.36 1.104309650e+03 1.104309659e+03 1.38 1.012518392e+03 1.012518398e+03 1.40 9.292324584e+02 9.292324626e+02 1.42 8.526142750e+02 8.526142799e+02 1.44 7.816467140e+02 7.816467228e+02 1.46 7.157962480e+02 7.157962522e+02 1.48 6.546892397e+02 6.546892461e+02 1.50 5.980276484e+02 5.980276543e+02 1.52 5.455730580e+02 5.455730635e+02 1.54 4.971374895e+02 4.971374945e+02 1.56 4.525715927e+02 4.525715974e+02 1.58 4.117375836e+02 4.117375879e+02 1.60 3.744879045e+02 3.744879083e+02 1.62 3.406624937e+02 3.406624973e+02 1.64 3.100923108e+02 3.100923134e+02 1.66 2.826009048e+02 2.826009071e+02 1.68 2.580017719e+02 2.580017747e+02 1.70 2.360921197e+02 2.360921223e+02 1.72 2.166454692e+02 2.166454716e+02 1.74 1.994054145e+02 1.994054162e+02 1.76 1.840852429e+02 1.840852445e+02 1.78 1.703794126e+02 1.703794141e+02 1.80 1.579881613e+02 1.579881627e+02 1.82 1.466514127e+02 1.466514139e+02 1.84 1.361789417e+02 1.361789429e+02 1.86 1.264554392e+02 1.264554403e+02 1.88 1.174136361e+02 1.174136369e+02 1.90 1.090025429e+02 1.090025436e+02 1.92 1.011745595e+02 1.011745602e+02 1.94 9.388389343e+01 9.388389407e+01 1.96 8.708731393e+01 8.708731452e+01 1.98 8.074614217e+01 8.074614271e+01 2.00 7.482858086e+01 7.482858101e+01 2.02 6.931073720e+01 6.931073734e+01 2.04 6.417523172e+01 6.417523215e+01 2.06 5.940784161e+01 5.940784173e+01 2.08 5.499430818e+01 5.499430842e+01 2.10 5.091887921e+01 5.091887930e+01 2.12 4.716402772e+01 4.716402780e+01 2.14 4.371042906e+01 4.371042918e+01 2.16 4.053702571e+01 4.053702597e+01 2.18 3.762120504e+01 3.762120526e+01 2.20 3.493910719e+01 3.493910735e+01 2.22 3.246610571e+01 3.246610576e+01 2.24 3.017745341e+01 3.017745359e+01 2.26 2.804910265e+01 2.804910278e+01 2.28 2.605861089e+01 2.605861097e+01 2.30 2.418603549e+01 2.418603557e+01 2.32 2.241464776e+01 2.241464784e+01 2.34 2.073130422e+01 2.073130429e+01 2.36 1.912640466e+01 1.912640473e+01 2.38 1.759351013e+01 1.759351020e+01 2.40 1.612877675e+01 1.612877676e+01 2.42 1.473027585e+01 1.473027586e+01 2.44 1.339720086e+01 1.339720087e+01 2.46 1.212914256e+01 1.212914257e+01 2.48 1.092570875e+01 1.092570876e+01 2.50 9.786457098e+00 9.786457107e+00 2.52 8.710901721e+00 8.710901731e+00 2.54 7.698505237e+00 7.698505263e+00 2.56 6.748666038e+00 6.748666063e+00 2.58 5.860705661e+00 5.860705684e+00 2.60 5.033855747e+00 5.033855769e+00 2.62 4.267245215e+00 4.267245236e+00 2.64 3.559887540e+00 3.559887559e+00 2.66 2.910668312e+00 2.910668331e+00 2.68 2.318333138e+00 2.318333125e+00 2.70 1.781476959e+00 1.781476942e+00 2.72 1.298532950e+00 1.298532956e+00 2.74 8.677640029e-01 8.677640242e-01 2.76 4.872555801e-01 4.872555833e-01 2.78 1.549104714e-01 1.549104752e-01 2.80 -1.315533449e-01 -1.315533462e-01 2.82 -3.746021908e-01 -3.746021918e-01 2.84 -5.768810386e-01 -5.768810394e-01 2.86 -7.412042787e-01 -7.412042794e-01 2.88 -8.705404236e-01 -8.705404241e-01 2.90 -9.679906472e-01 -9.679906476e-01 2.92 -1.036760285e+00 -1.036760285e+00 2.94 -1.080122634e+00 -1.080122634e+00 2.96 -1.101374594e+00 -1.101374594e+00 2.98 -1.103784061e+00 -1.103784061e+00 3.00 -1.090529550e+00 -1.090529550e+00 3.02 -1.064633475e+00 -1.064633475e+00 3.04 -1.028891884e+00 -1.028891884e+00 3.06 -9.858053896e-01 -9.858053896e-01 3.08 -9.375186080e-01 -9.375186080e-01 3.10 -8.857783291e-01 -8.857783291e-01 3.12 -8.319229468e-01 -8.319229468e-01 3.14 -7.769154169e-01 -7.769154169e-01 3.16 -7.214256840e-01 -7.214256840e-01 3.18 -6.659526838e-01 -6.659526838e-01 3.20 -6.109518437e-01 -6.109518437e-01 3.22 -5.569160973e-01 -5.569160973e-01 3.24 -5.043757925e-01 -5.043757925e-01 3.26 -4.538439317e-01 -4.538439317e-01 3.28 -4.057727521e-01 -4.057727521e-01 3.30 -3.605442964e-01 -3.605442964e-01 3.32 -3.184713465e-01 -3.184713465e-01 3.34 -2.797935791e-01 -2.797935791e-01 3.36 -2.446672085e-01 -2.446672085e-01 3.38 -2.131512168e-01 -2.131512168e-01 3.40 -1.851961160e-01 -1.851961160e-01 3.42 -1.606412069e-01 -1.606412069e-01 3.44 -1.392233031e-01 -1.392233031e-01 3.46 -1.205969411e-01 -1.205969411e-01 3.48 -1.043651901e-01 -1.043651901e-01 3.50 -9.011921913e-02 -9.011921913e-02 3.52 -7.748204999e-02 -7.748204999e-02 3.54 -6.614820556e-02 -6.614820556e-02 3.56 -5.590831200e-02 -5.590831200e-02 3.58 -4.664932529e-02 -4.664932529e-02 3.60 -3.832967482e-02 -3.832967482e-02 3.62 -3.094179182e-02 -3.094179182e-02 3.64 -2.448115081e-02 -2.448115081e-02 3.66 -1.893152107e-02 -1.893152107e-02 3.68 -1.426125946e-02 -1.426125946e-02 3.70 -1.042301459e-02 -1.042301459e-02 3.72 -7.354349788e-03 -7.354349788e-03 3.74 -4.979163757e-03 -4.979163757e-03 3.76 -3.210048363e-03 -3.210048363e-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 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