# 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 = Cd2HgZn # 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 2024-11-27 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 1.252048056e+04 1.252048057e+04 0.88 1.090716296e+04 1.090716296e+04 0.90 9.525203524e+03 9.525203530e+03 0.92 8.335856896e+03 8.335856902e+03 0.94 7.308421026e+03 7.308421030e+03 0.96 6.420812648e+03 6.420812653e+03 0.98 5.655077392e+03 5.655077396e+03 1.00 4.994275914e+03 4.994275918e+03 1.02 4.423159245e+03 4.423159249e+03 1.04 3.928801816e+03 3.928801819e+03 1.06 3.499830170e+03 3.499830173e+03 1.08 3.125500844e+03 3.125500845e+03 1.10 2.795951629e+03 2.795951631e+03 1.12 2.503127702e+03 2.503127704e+03 1.14 2.241621439e+03 2.241621441e+03 1.16 2.008337905e+03 2.008337907e+03 1.18 1.801042950e+03 1.801042952e+03 1.20 1.617550901e+03 1.617550902e+03 1.22 1.455514422e+03 1.455514423e+03 1.24 1.312359048e+03 1.312359049e+03 1.26 1.185426888e+03 1.185426889e+03 1.28 1.072328873e+03 1.072328874e+03 1.30 9.712544453e+02 9.712544461e+02 1.32 8.809152374e+02 8.809152376e+02 1.34 8.002607696e+02 8.002607693e+02 1.36 7.283541130e+02 7.283541127e+02 1.38 6.643182163e+02 6.643182155e+02 1.40 6.072522449e+02 6.072522449e+02 1.42 5.562063243e+02 5.562063236e+02 1.44 5.102386231e+02 5.102386232e+02 1.46 4.684927091e+02 4.684927096e+02 1.48 4.302420180e+02 4.302420184e+02 1.50 3.948981802e+02 3.948981806e+02 1.52 3.620217513e+02 3.620217517e+02 1.54 3.313332746e+02 3.313332749e+02 1.56 3.026864314e+02 3.026864317e+02 1.58 2.759979033e+02 2.759979036e+02 1.60 2.511960066e+02 2.511960068e+02 1.62 2.282118657e+02 2.282118659e+02 1.64 2.069823793e+02 2.069823795e+02 1.66 1.874511938e+02 1.874511940e+02 1.68 1.695654941e+02 1.695654943e+02 1.70 1.532699455e+02 1.532699457e+02 1.72 1.385017708e+02 1.385017709e+02 1.74 1.251890457e+02 1.251890458e+02 1.76 1.132508360e+02 1.132508361e+02 1.78 1.025980162e+02 1.025980163e+02 1.80 9.313465860e+01 9.313465868e+01 1.82 8.476002889e+01 8.476002897e+01 1.84 7.737104672e+01 7.737104680e+01 1.86 7.086475374e+01 7.086475381e+01 1.88 6.514001417e+01 6.514001423e+01 1.90 6.009789405e+01 6.009789411e+01 1.92 5.564138431e+01 5.564138437e+01 1.94 5.167626062e+01 5.167626068e+01 1.96 4.811414679e+01 4.811414685e+01 1.98 4.487759772e+01 4.487759775e+01 2.00 4.190574195e+01 4.190574196e+01 2.02 3.915718582e+01 3.915718583e+01 2.04 3.660729647e+01 3.660729651e+01 2.06 3.424105807e+01 3.424105808e+01 2.08 3.204679844e+01 3.204679846e+01 2.10 3.001367259e+01 3.001367260e+01 2.12 2.813088796e+01 2.813088799e+01 2.14 2.638720608e+01 2.638720609e+01 2.16 2.477074818e+01 2.477074821e+01 2.18 2.326909129e+01 2.326909132e+01 2.20 2.186950007e+01 2.186950009e+01 2.22 2.055925238e+01 2.055925239e+01 2.24 1.932606963e+01 1.932606964e+01 2.26 1.815862433e+01 1.815862435e+01 2.28 1.704707997e+01 1.704707999e+01 2.30 1.598355411e+01 1.598355413e+01 2.32 1.496237466e+01 1.496237467e+01 2.34 1.398000200e+01 1.398000201e+01 2.36 1.303458440e+01 1.303458441e+01 2.38 1.212528743e+01 1.212528743e+01 2.40 1.125168204e+01 1.125168204e+01 2.42 1.041341569e+01 1.041341569e+01 2.44 9.610136405e+00 9.610136406e+00 2.46 8.841497619e+00 8.841497621e+00 2.48 8.107158368e+00 8.107158369e+00 2.50 7.406778455e+00 7.406778456e+00 2.52 6.740013239e+00 6.740013244e+00 2.54 6.106508558e+00 6.106508564e+00 2.56 5.505895500e+00 5.505895506e+00 2.58 4.937785424e+00 4.937785429e+00 2.60 4.401764946e+00 4.401764950e+00 2.62 3.897391019e+00 3.897391024e+00 2.64 3.424186224e+00 3.424186222e+00 2.66 2.981633736e+00 2.981633735e+00 2.68 2.569173264e+00 2.569173260e+00 2.70 2.186196719e+00 2.186196714e+00 2.72 1.832043963e+00 1.832043964e+00 2.74 1.505999506e+00 1.505999510e+00 2.76 1.207289166e+00 1.207289166e+00 2.78 9.350774785e-01 9.350774780e-01 2.80 6.884660410e-01 6.884660405e-01 2.82 4.664919710e-01 4.664919706e-01 2.84 2.681279890e-01 2.681279886e-01 2.86 9.228327930e-02 9.228327902e-02 2.88 -6.219429812e-02 -6.219429837e-02 2.90 -1.965145234e-01 -1.965145235e-01 2.92 -3.119394679e-01 -3.119394680e-01 2.94 -4.097762748e-01 -4.097762749e-01 2.96 -4.913679032e-01 -4.913679032e-01 2.98 -5.580816688e-01 -5.580816689e-01 3.00 -6.112954874e-01 -6.112954875e-01 3.02 -6.523818078e-01 -6.523818078e-01 3.04 -6.826893595e-01 -6.826893595e-01 3.06 -7.035230358e-01 -7.035230358e-01 3.08 -7.161225120e-01 -7.161225120e-01 3.10 -7.216405491e-01 -7.216405492e-01 3.12 -7.211223837e-01 -7.211223837e-01 3.14 -7.154880820e-01 -7.154880820e-01 3.16 -7.055201769e-01 -7.055201769e-01 3.18 -6.918591227e-01 -6.918591227e-01 3.20 -6.750088249e-01 -6.750088249e-01 3.22 -6.553534164e-01 -6.553534164e-01 3.24 -6.331843192e-01 -6.331843192e-01 3.26 -6.087337169e-01 -6.087337169e-01 3.28 -5.822080000e-01 -5.822080000e-01 3.30 -5.538145706e-01 -5.538145706e-01 3.32 -5.237789487e-01 -5.237789487e-01 3.34 -4.923540753e-01 -4.923540753e-01 3.36 -4.598244945e-01 -4.598244945e-01 3.38 -4.265045321e-01 -4.265045321e-01 3.40 -3.927294413e-01 -3.927294413e-01 3.42 -3.588428790e-01 -3.588428790e-01 3.44 -3.251859103e-01 -3.251859103e-01 3.46 -2.920898074e-01 -2.920898074e-01 3.48 -2.598712812e-01 -2.598712812e-01 3.50 -2.288282678e-01 -2.288282678e-01 3.52 -1.992356226e-01 -1.992356226e-01 3.54 -1.713406984e-01 -1.713406984e-01 3.56 -1.453588891e-01 -1.453588891e-01 3.58 -1.214692478e-01 -1.214692478e-01 3.60 -9.981031042e-02 -9.981031042e-02 3.62 -8.047628976e-02 -8.047628976e-02 3.64 -6.351384227e-02 -6.351384227e-02 3.66 -4.891965970e-02 -4.891965970e-02 3.68 -3.663919488e-02 -3.663919488e-02 3.70 -2.656689761e-02 -2.656689761e-02 3.72 -1.854840035e-02 -1.854840035e-02 3.74 -1.238513497e-02 -1.238513497e-02 3.76 -7.841843354e-03 -7.841843354e-03 3.78 -4.657306381e-03 -4.657306381e-03 3.80 -2.558281288e-03 -2.558281288e-03 3.82 -1.276031629e-03 -1.276031629e-03 3.84 -5.639393714e-04 -5.639393714e-04 3.86 -2.136371412e-04 -2.136371412e-04 3.88 -6.629200410e-05 -6.629200410e-05 3.90 -1.581933962e-05 -1.581933962e-05 3.92 -2.657741438e-06 -2.657741438e-06 3.94 -2.772930850e-07 -2.772930850e-07 3.96 -1.480877546e-08 -1.480877546e-08 3.98 -2.802990204e-10 -2.802990204e-10 4.00 -8.304222784e-13 -8.304222784e-13 4.02 -5.850984594e-17 -5.850984594e-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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