# 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 = Cd2HgTe # 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 nan nan 0.90 nan nan 0.92 nan nan 0.94 1.399480882e+04 1.399480887e+04 0.96 1.232492922e+04 1.232492926e+04 0.98 1.088196904e+04 1.088196908e+04 1.00 9.628171483e+03 9.628171520e+03 1.02 8.536389288e+03 8.536389317e+03 1.04 7.585960630e+03 7.585960657e+03 1.06 6.757953477e+03 6.757953502e+03 1.08 6.034346343e+03 6.034346365e+03 1.10 5.398892164e+03 5.398892185e+03 1.12 4.837812679e+03 4.837812698e+03 1.14 4.340042987e+03 4.340043005e+03 1.16 3.896245049e+03 3.896245063e+03 1.18 3.498791671e+03 3.498791684e+03 1.20 3.142632440e+03 3.142632452e+03 1.22 2.824677935e+03 2.824677946e+03 1.24 2.542094309e+03 2.542094322e+03 1.26 2.291610015e+03 2.291610025e+03 1.28 2.069624261e+03 2.069624270e+03 1.30 1.872488968e+03 1.872488976e+03 1.32 1.696808465e+03 1.696808473e+03 1.34 1.539757754e+03 1.539757761e+03 1.36 1.399329867e+03 1.399329874e+03 1.38 1.274149332e+03 1.274149339e+03 1.40 1.162942677e+03 1.162942683e+03 1.42 1.064250962e+03 1.064250968e+03 1.44 9.764419909e+02 9.764419968e+02 1.46 8.978334526e+02 8.978334564e+02 1.48 8.268710140e+02 8.268710161e+02 1.50 7.622824573e+02 7.622824635e+02 1.52 7.030927781e+02 7.030927825e+02 1.54 6.485200523e+02 6.485200557e+02 1.56 5.979118774e+02 5.979118784e+02 1.58 5.507386526e+02 5.507386551e+02 1.60 5.066053308e+02 5.066053331e+02 1.62 4.652704990e+02 4.652705012e+02 1.64 4.266191088e+02 4.266191108e+02 1.66 3.905926867e+02 3.905926885e+02 1.68 3.571429955e+02 3.571429972e+02 1.70 3.262167686e+02 3.262167702e+02 1.72 2.977486374e+02 2.977486388e+02 1.74 2.716580301e+02 2.716580311e+02 1.76 2.478482976e+02 2.478482987e+02 1.78 2.262067426e+02 2.262067439e+02 1.80 2.066055672e+02 2.066055682e+02 1.82 1.889040992e+02 1.889040997e+02 1.84 1.729525777e+02 1.729525785e+02 1.86 1.585976666e+02 1.585976674e+02 1.88 1.456891729e+02 1.456891735e+02 1.90 1.340865799e+02 1.340865804e+02 1.92 1.236628793e+02 1.236628798e+02 1.94 1.143033463e+02 1.143033467e+02 1.96 1.058998251e+02 1.058998255e+02 1.98 9.834550142e+01 9.834550179e+01 2.00 9.153454196e+01 9.153454231e+01 2.02 8.536471322e+01 8.536471346e+01 2.04 7.973989828e+01 7.973989851e+01 2.06 7.457251656e+01 7.457251677e+01 2.08 6.978725563e+01 6.978725583e+01 2.10 6.532574292e+01 6.532574311e+01 2.12 6.114856065e+01 6.114856083e+01 2.14 5.723153377e+01 5.723153394e+01 2.16 5.355798559e+01 5.355798564e+01 2.18 5.011257678e+01 5.011257689e+01 2.20 4.687943829e+01 4.687943833e+01 2.22 4.384235005e+01 4.384235009e+01 2.24 4.098524269e+01 4.098524283e+01 2.26 3.829280906e+01 3.829280910e+01 2.28 3.575116637e+01 3.575116646e+01 2.30 3.334844177e+01 3.334844185e+01 2.32 3.107512208e+01 3.107512216e+01 2.34 2.892400185e+01 2.892400196e+01 2.36 2.688967625e+01 2.688967635e+01 2.38 2.496773484e+01 2.496773491e+01 2.40 2.315399731e+01 2.315399740e+01 2.42 2.144408429e+01 2.144408437e+01 2.44 1.983330908e+01 1.983330917e+01 2.46 1.831670082e+01 1.831670087e+01 2.48 1.688905120e+01 1.688905125e+01 2.50 1.554497853e+01 1.554497857e+01 2.52 1.427901869e+01 1.427901874e+01 2.54 1.308574525e+01 1.308574529e+01 2.56 1.195991795e+01 1.195991799e+01 2.58 1.089665329e+01 1.089665333e+01 2.60 9.891601292e+00 9.891601300e+00 2.62 8.941102406e+00 8.941102414e+00 2.64 8.042287835e+00 8.042287843e+00 2.66 7.193084895e+00 7.193084903e+00 2.68 6.392103712e+00 6.392103720e+00 2.70 5.638420025e+00 5.638420033e+00 2.72 4.931320408e+00 4.931320416e+00 2.74 4.270103051e+00 4.270103065e+00 2.76 3.653986719e+00 3.653986733e+00 2.78 3.082096882e+00 3.082096895e+00 2.80 2.553467851e+00 2.553467863e+00 2.82 2.067039576e+00 2.067039588e+00 2.84 1.621652901e+00 1.621652912e+00 2.86 1.216045580e+00 1.216045591e+00 2.88 8.488493754e-01 8.488493907e-01 2.90 5.185887273e-01 5.185887307e-01 2.92 2.236806423e-01 2.236806562e-01 2.94 -3.756310476e-02 -3.756309157e-02 2.96 -2.669317179e-01 -2.669317130e-01 2.98 -4.663084380e-01 -4.663084410e-01 3.00 -6.376607186e-01 -6.376607146e-01 3.02 -7.830270107e-01 -7.830270110e-01 3.04 -9.045000368e-01 -9.045000371e-01 3.06 -1.004205888e+00 -1.004205889e+00 3.08 -1.084279213e+00 -1.084279213e+00 3.10 -1.146834172e+00 -1.146834172e+00 3.12 -1.193931543e+00 -1.193931543e+00 3.14 -1.227542595e+00 -1.227542595e+00 3.16 -1.249510946e+00 -1.249510946e+00 3.18 -1.261514326e+00 -1.261514326e+00 3.20 -1.265029114e+00 -1.265029114e+00 3.22 -1.261301547e+00 -1.261301547e+00 3.24 -1.251330486e+00 -1.251330486e+00 3.26 -1.235867178e+00 -1.235867178e+00 3.28 -1.215436947e+00 -1.215436947e+00 3.30 -1.190385264e+00 -1.190385264e+00 3.32 -1.160945417e+00 -1.160945417e+00 3.34 -1.127317055e+00 -1.127317055e+00 3.36 -1.089736678e+00 -1.089736678e+00 3.38 -1.048518703e+00 -1.048518703e+00 3.40 -1.004056359e+00 -1.004056359e+00 3.42 -9.567941282e-01 -9.567941282e-01 3.44 -9.071986090e-01 -9.071986090e-01 3.46 -8.557434984e-01 -8.557434984e-01 3.48 -8.029041147e-01 -8.029041147e-01 3.50 -7.491539138e-01 -7.491539138e-01 3.52 -6.949608601e-01 -6.949608601e-01 3.54 -6.407834905e-01 -6.407834905e-01 3.56 -5.870667063e-01 -5.870667063e-01 3.58 -5.342373431e-01 -5.342373431e-01 3.60 -4.826995891e-01 -4.826995891e-01 3.62 -4.328303386e-01 -4.328303386e-01 3.64 -3.849745882e-01 -3.849745882e-01 3.66 -3.394410059e-01 -3.394410059e-01 3.68 -2.964978228e-01 -2.964978228e-01 3.70 -2.563692212e-01 -2.563692212e-01 3.72 -2.192324019e-01 -2.192324019e-01 3.74 -1.852155257e-01 -1.852155257e-01 3.76 -1.543967030e-01 -1.543967030e-01 3.78 -1.268041675e-01 -1.268041675e-01 3.80 -1.024176805e-01 -1.024176805e-01 3.82 -8.117107323e-02 -8.117107323e-02 3.84 -6.295565203e-02 -6.295565203e-02 3.86 -4.762399117e-02 -4.762399117e-02 3.88 -3.499352148e-02 -3.499352148e-02 3.90 -2.484943482e-02 -2.484943482e-02 3.92 -1.694692684e-02 -1.694692684e-02 3.94 -1.101371346e-02 -1.101371346e-02 3.96 -6.754714525e-03 -6.754714525e-03 3.98 -3.860984474e-03 -3.860984474e-03 4.00 -2.023700409e-03 -2.023700409e-03 4.02 -9.517793777e-04 -9.517793777e-04 4.04 -3.899597432e-04 -3.899597432e-04 4.06 -1.335347453e-04 -1.335347453e-04 4.08 -3.599431080e-05 -3.599431080e-05 4.10 -6.980082722e-06 -6.980082722e-06 4.12 -8.452617759e-07 -8.452617759e-07 4.14 -5.046547717e-08 -5.046547717e-08 4.16 -9.699529566e-10 -9.699529566e-10 4.18 -2.552363787e-12 -2.552363787e-12 4.20 -1.239681067e-16 -1.239681067e-16 4.22 -2.598250037e-25 -2.598250037e-25 4.24 -9.240118089e-52 -9.240118089e-52 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