# 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 = Hg2SeTe # 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 1.588388812e+04 1.588388820e+04 0.96 1.396518164e+04 1.396518172e+04 0.98 1.231314485e+04 1.231314492e+04 1.00 1.088883180e+04 1.088883187e+04 1.02 9.659393307e+03 9.659393359e+03 1.04 8.597289310e+03 8.597289359e+03 1.06 7.675839863e+03 7.675839907e+03 1.08 6.869007597e+03 6.869007639e+03 1.10 6.155035770e+03 6.155035808e+03 1.12 5.518454048e+03 5.518454084e+03 1.14 4.949675803e+03 4.949675835e+03 1.16 4.442373158e+03 4.442373184e+03 1.18 3.990570964e+03 3.990570987e+03 1.20 3.588045017e+03 3.588045039e+03 1.22 3.228850198e+03 3.228850218e+03 1.24 2.907842702e+03 2.907842724e+03 1.26 2.620741985e+03 2.620742002e+03 1.28 2.363979874e+03 2.363979890e+03 1.30 2.134800633e+03 2.134800648e+03 1.32 1.931050403e+03 1.931050416e+03 1.34 1.750716091e+03 1.750716104e+03 1.36 1.591738192e+03 1.591738204e+03 1.38 1.451893949e+03 1.451893960e+03 1.40 1.328710047e+03 1.328710058e+03 1.42 1.219530821e+03 1.219530830e+03 1.44 1.121724776e+03 1.121724786e+03 1.46 1.032948999e+03 1.032949005e+03 1.48 9.513585606e+02 9.513585625e+02 1.50 8.756504879e+02 8.756504986e+02 1.52 8.049712099e+02 8.049712172e+02 1.54 7.388215347e+02 7.388215401e+02 1.56 6.769651969e+02 6.769651969e+02 1.58 6.192890770e+02 6.192890813e+02 1.60 5.657028729e+02 5.657028769e+02 1.62 5.161125220e+02 5.161125256e+02 1.64 4.704183056e+02 4.704183089e+02 1.66 4.285133755e+02 4.285133786e+02 1.68 3.902792251e+02 3.902792279e+02 1.70 3.555804324e+02 3.555804350e+02 1.72 3.242618610e+02 3.242618633e+02 1.74 2.961480144e+02 2.961480161e+02 1.76 2.710422281e+02 2.710422301e+02 1.78 2.487248069e+02 2.487248092e+02 1.80 2.289511784e+02 2.289511800e+02 1.82 2.114527649e+02 2.114527658e+02 1.84 1.959430316e+02 1.959430330e+02 1.86 1.821292393e+02 1.821292407e+02 1.88 1.697293771e+02 1.697293781e+02 1.90 1.584912060e+02 1.584912069e+02 1.92 1.482064392e+02 1.482064401e+02 1.94 1.387120104e+02 1.387120113e+02 1.96 1.298788506e+02 1.298788515e+02 1.98 1.216023524e+02 1.216023531e+02 2.00 1.138045419e+02 1.138045426e+02 2.02 1.064377053e+02 1.064377059e+02 2.04 9.947807522e+01 9.947807574e+01 2.06 9.291256444e+01 9.291256493e+01 2.08 8.672949096e+01 8.672949143e+01 2.10 8.091618392e+01 8.091618437e+01 2.12 7.545877905e+01 7.545877948e+01 2.14 7.034218834e+01 7.034218875e+01 2.16 6.555013233e+01 6.555013245e+01 2.18 6.106525326e+01 6.106525350e+01 2.20 5.686933733e+01 5.686933744e+01 2.22 5.294364322e+01 5.294364332e+01 2.24 4.926935149e+01 4.926935181e+01 2.26 4.582809474e+01 4.582809483e+01 2.28 4.260249473e+01 4.260249492e+01 2.30 3.957661155e+01 3.957661174e+01 2.32 3.673615476e+01 3.673615494e+01 2.34 3.406838083e+01 3.406838109e+01 2.36 3.156171812e+01 3.156171836e+01 2.38 2.920533750e+01 2.920533765e+01 2.40 2.698894443e+01 2.698894466e+01 2.42 2.490286133e+01 2.490286154e+01 2.44 2.293823663e+01 2.293823684e+01 2.46 2.108718223e+01 2.108718235e+01 2.48 1.934275642e+01 1.934275654e+01 2.50 1.769878903e+01 1.769878915e+01 2.52 1.614961298e+01 1.614961309e+01 2.54 1.468984535e+01 1.468984545e+01 2.56 1.331433931e+01 1.331433941e+01 2.58 1.201829771e+01 1.201829780e+01 2.60 1.079743635e+01 1.079743639e+01 2.62 9.648116094e+00 9.648116132e+00 2.64 8.567413233e+00 8.567413269e+00 2.66 7.553099627e+00 7.553099661e+00 2.68 6.603516985e+00 6.603517017e+00 2.70 5.717363964e+00 5.717363995e+00 2.72 4.893460265e+00 4.893460294e+00 2.74 4.130571302e+00 4.130571332e+00 2.76 3.427334972e+00 3.427335001e+00 2.78 2.782255256e+00 2.782255282e+00 2.80 2.193706413e+00 2.193706438e+00 2.82 1.659930778e+00 1.659930801e+00 2.84 1.179035677e+00 1.179035698e+00 2.86 7.489919973e-01 7.489920165e-01 2.88 3.676348992e-01 3.676349333e-01 2.90 3.266668871e-02 3.266670314e-02 2.92 -2.583371529e-01 -2.583371242e-01 2.94 -5.079191156e-01 -5.079190896e-01 2.96 -7.187275052e-01 -7.187274937e-01 2.98 -8.935005388e-01 -8.935005395e-01 3.00 -1.035046486e+00 -1.035046477e+00 3.02 -1.146219817e+00 -1.146219817e+00 3.04 -1.229893308e+00 -1.229893308e+00 3.06 -1.288926396e+00 -1.288926396e+00 3.08 -1.326130003e+00 -1.326130003e+00 3.10 -1.344228833e+00 -1.344228833e+00 3.12 -1.345822296e+00 -1.345822296e+00 3.14 -1.333345806e+00 -1.333345806e+00 3.16 -1.309034815e+00 -1.309034815e+00 3.18 -1.274894580e+00 -1.274894580e+00 3.20 -1.232679201e+00 -1.232679201e+00 3.22 -1.183883794e+00 -1.183883794e+00 3.24 -1.129753416e+00 -1.129753416e+00 3.26 -1.071311243e+00 -1.071311243e+00 3.28 -1.009405904e+00 -1.009405904e+00 3.30 -9.447737672e-01 -9.447737672e-01 3.32 -8.781064523e-01 -8.781064523e-01 3.34 -8.101087958e-01 -8.101087958e-01 3.36 -7.415311681e-01 -7.415311681e-01 3.38 -6.731667233e-01 -6.731667233e-01 3.40 -6.058192961e-01 -6.058192961e-01 3.42 -5.402621605e-01 -5.402621605e-01 3.44 -4.772066654e-01 -4.772066654e-01 3.46 -4.172834940e-01 -4.172834940e-01 3.48 -3.610295735e-01 -3.610295735e-01 3.50 -3.088769937e-01 -3.088769937e-01 3.52 -2.611440329e-01 -2.611440329e-01 3.54 -2.180292227e-01 -2.180292227e-01 3.56 -1.796095382e-01 -1.796095382e-01 3.58 -1.458438371e-01 -1.458438371e-01 3.60 -1.165825319e-01 -1.165825319e-01 3.62 -9.158401454e-02 -9.158401454e-02 3.64 -7.053739604e-02 -7.053739604e-02 3.66 -5.308957869e-02 -5.308957869e-02 3.68 -3.887266750e-02 -3.887266750e-02 3.70 -2.752593898e-02 -2.752593898e-02 3.72 -1.870644612e-02 -1.870644612e-02 3.74 -1.208566157e-02 -1.208566157e-02 3.76 -7.336717991e-03 -7.336717991e-03 3.78 -4.123899104e-03 -4.123899104e-03 3.80 -2.105529196e-03 -2.105529196e-03 3.82 -9.514255965e-04 -9.514255965e-04 3.84 -3.669305276e-04 -3.669305276e-04 3.86 -1.146235034e-04 -1.146235034e-04 3.88 -2.682135055e-05 -2.682135055e-05 3.90 -4.159570854e-06 -4.159570854e-06 3.92 -3.490153725e-07 -3.490153725e-07 3.94 -1.102375837e-08 -1.102375837e-08 3.96 -6.389815484e-11 -6.389815484e-11 3.98 -1.303169326e-14 -1.303169326e-14 4.00 -7.475579349e-22 -7.475579349e-22 4.02 -1.629049471e-42 -1.629049471e-42 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 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 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