# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Cs2IdK # 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 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 nan nan 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 nan nan 1.50 2.489633372e+05 2.489633372e+05 1.52 2.102826293e+05 2.102826293e+05 1.54 1.780038982e+05 1.780038982e+05 1.56 1.510038180e+05 1.510038180e+05 1.58 1.283668306e+05 1.283668306e+05 1.60 1.093454003e+05 1.093454003e+05 1.62 9.332709659e+04 9.332709659e+04 1.64 7.980899317e+04 7.980899317e+04 1.66 6.837719258e+04 6.837719258e+04 1.68 5.869015175e+04 5.869015175e+04 1.70 5.046538428e+04 5.046538428e+04 1.72 4.346874903e+04 4.346874903e+04 1.74 3.750564643e+04 3.750564643e+04 1.76 3.241410127e+04 3.241410127e+04 1.78 2.805897416e+04 2.805897416e+04 1.80 2.432726425e+04 2.432726425e+04 1.82 2.112422725e+04 2.112422725e+04 1.84 1.837044543e+04 1.837044543e+04 1.86 1.599905403e+04 1.599905403e+04 1.88 1.395370292e+04 1.395370292e+04 1.90 1.218680615e+04 1.218680615e+04 1.92 1.065815306e+04 1.065815306e+04 1.94 9.333648469e+03 9.333648469e+03 1.96 8.184364998e+03 8.184364998e+03 1.98 7.185676102e+03 7.185676102e+03 2.00 6.316662508e+03 6.316662508e+03 2.02 5.559461929e+03 5.559461929e+03 2.04 4.898809205e+03 4.898809205e+03 2.06 4.321641067e+03 4.321641067e+03 2.08 3.816748632e+03 3.816748632e+03 2.10 3.374536320e+03 3.374536320e+03 2.12 2.986753514e+03 2.986753514e+03 2.14 2.646287328e+03 2.646287328e+03 2.16 2.347015774e+03 2.347015774e+03 2.18 2.083652471e+03 2.083652471e+03 2.20 1.851622749e+03 1.851622749e+03 2.22 1.646974566e+03 1.646974566e+03 2.24 1.466283112e+03 1.466283112e+03 2.26 1.306573261e+03 1.306573261e+03 2.28 1.165261852e+03 1.165261852e+03 2.30 1.040101373e+03 1.040101373e+03 2.32 9.291350039e+02 9.291350039e+02 2.34 8.306505417e+02 8.306505417e+02 2.36 7.431606596e+02 7.431606596e+02 2.38 6.653709806e+02 6.653709806e+02 2.40 5.961427168e+02 5.961427168e+02 2.42 5.344784156e+02 5.344784156e+02 2.44 4.795017093e+02 4.795017093e+02 2.46 4.304473461e+02 4.304473461e+02 2.48 3.866407704e+02 3.866407704e+02 2.50 3.474885765e+02 3.474885765e+02 2.52 3.124643068e+02 3.124643068e+02 2.54 2.811108193e+02 2.811108193e+02 2.56 2.530236438e+02 2.530236438e+02 2.58 2.278438671e+02 2.278438671e+02 2.60 2.052540750e+02 2.052540750e+02 2.62 1.849736017e+02 1.849736017e+02 2.64 1.667539518e+02 1.667539518e+02 2.66 1.503745510e+02 1.503745510e+02 2.68 1.356403066e+02 1.356403066e+02 2.70 1.223776019e+02 1.223776019e+02 2.72 1.104320834e+02 1.104320834e+02 2.74 9.966568652e+01 9.966568652e+01 2.76 8.995637708e+01 8.995637708e+01 2.78 8.119615168e+01 8.119615168e+01 2.80 7.328820985e+01 7.328820985e+01 2.82 6.614593567e+01 6.614593567e+01 2.84 5.969199392e+01 5.969199392e+01 2.86 5.385728092e+01 5.385728092e+01 2.88 4.858022477e+01 4.858022477e+01 2.90 4.380497110e+01 4.380497110e+01 2.92 3.948227024e+01 3.948227024e+01 2.94 3.556784332e+01 3.556784332e+01 2.96 3.202192208e+01 3.202192208e+01 2.98 2.880875541e+01 2.880875541e+01 3.00 2.589625100e+01 2.589625100e+01 3.02 2.325558554e+01 2.325558554e+01 3.04 2.085950747e+01 2.085950747e+01 3.06 1.868575884e+01 1.868575884e+01 3.08 1.671384005e+01 1.671384005e+01 3.10 1.492485989e+01 1.492485989e+01 3.12 1.330171291e+01 1.330171291e+01 3.14 1.182893317e+01 1.182893317e+01 3.16 1.049266278e+01 1.049266278e+01 3.18 9.280294740e+00 9.280294740e+00 3.20 8.180467960e+00 8.180467960e+00 3.22 7.182961334e+00 7.182961334e+00 3.24 6.278473322e+00 6.278473322e+00 3.26 5.458583726e+00 5.458583726e+00 3.28 4.715665660e+00 4.715665660e+00 3.30 4.042808696e+00 4.042808696e+00 3.32 3.433745651e+00 3.433745651e+00 3.34 2.882783681e+00 2.882783681e+00 3.36 2.384758233e+00 2.384758233e+00 3.38 1.934977156e+00 1.934977156e+00 3.40 1.529174806e+00 1.529174806e+00 3.42 1.163470971e+00 1.163470971e+00 3.44 8.343332959e-01 8.343332959e-01 3.46 5.380745846e-01 5.380745846e-01 3.48 2.719377909e-01 2.719377909e-01 3.50 3.358828626e-02 3.358828626e-02 3.52 -1.793060171e-01 -1.793060171e-01 3.54 -3.690088801e-01 -3.690088801e-01 3.56 -5.375817902e-01 -5.375817902e-01 3.58 -6.869051011e-01 -6.869051011e-01 3.60 -8.186982554e-01 -8.186982554e-01 3.62 -9.345344375e-01 -9.345344375e-01 3.64 -1.035853729e+00 -1.035853729e+00 3.66 -1.123974924e+00 -1.123974924e+00 3.68 -1.200106131e+00 -1.200106131e+00 3.70 -1.265401540e+00 -1.265401540e+00 3.72 -1.320878780e+00 -1.320878780e+00 3.74 -1.367402309e+00 -1.367402309e+00 3.76 -1.405825199e+00 -1.405825199e+00 3.78 -1.436928725e+00 -1.436928725e+00 3.80 -1.461453809e+00 -1.461453809e+00 3.82 -1.480052964e+00 -1.480052964e+00 3.84 -1.493345419e+00 -1.493345419e+00 3.86 -1.501815950e+00 -1.501815950e+00 3.88 -1.505958752e+00 -1.505958752e+00 3.90 -1.506231818e+00 -1.506231818e+00 3.92 -1.503051658e+00 -1.503051658e+00 3.94 -1.496796584e+00 -1.496796584e+00 3.96 -1.487809780e+00 -1.487809780e+00 3.98 -1.476402166e+00 -1.476402166e+00 4.00 -1.462855087e+00 -1.462855087e+00 4.02 -1.447422823e+00 -1.447422823e+00 4.04 -1.430334955e+00 -1.430334955e+00 4.06 -1.411796572e+00 -1.411796572e+00 4.08 -1.391996528e+00 -1.391996528e+00 4.10 -1.371103052e+00 -1.371103052e+00 4.12 -1.349356990e+00 -1.349356990e+00 4.14 -1.326830342e+00 -1.326830342e+00 4.16 -1.303603467e+00 -1.303603467e+00 4.18 -1.279788945e+00 -1.279788945e+00 4.20 -1.255488319e+00 -1.255488319e+00 4.22 -1.230793255e+00 -1.230793255e+00 4.24 -1.205786600e+00 -1.205786600e+00 4.26 -1.180543322e+00 -1.180543322e+00 4.28 -1.155131343e+00 -1.155131343e+00 4.30 -1.129612283e+00 -1.129612283e+00 4.32 -1.104048873e+00 -1.104048873e+00 4.34 -1.078533882e+00 -1.078533882e+00 4.36 -1.053053899e+00 -1.053053899e+00 4.38 -1.027652726e+00 -1.027652726e+00 4.40 -1.002370143e+00 -1.002370143e+00 4.42 -9.772422197e-01 -9.772422197e-01 4.44 -9.523016008e-01 -9.523016008e-01 4.46 -9.275777629e-01 -9.275777629e-01 4.48 -9.030972331e-01 -9.030972331e-01 4.50 -8.789704876e-01 -8.789704876e-01 4.52 -8.551438638e-01 -8.551438638e-01 4.54 -8.316025113e-01 -8.316025113e-01 4.56 -8.083667040e-01 -8.083667040e-01 4.58 -7.854540128e-01 -7.854540128e-01 4.60 -7.628795001e-01 -7.628795001e-01 4.62 -7.406559058e-01 -7.406559058e-01 4.64 -7.187938279e-01 -7.187938279e-01 4.66 -6.973017965e-01 -6.973017965e-01 4.68 -6.761859471e-01 -6.761859471e-01 4.70 -6.554523985e-01 -6.554523985e-01 4.72 -6.351048510e-01 -6.351048510e-01 4.74 -6.151456805e-01 -6.151456805e-01 4.76 -5.955760856e-01 -5.955760856e-01 4.78 -5.763990264e-01 -5.763990264e-01 4.80 -5.576115303e-01 -5.576115303e-01 4.82 -5.392109988e-01 -5.392109988e-01 4.84 -5.211952345e-01 -5.211952345e-01 4.86 -5.035616851e-01 -5.035616851e-01 4.88 -4.863072540e-01 -4.863072540e-01 4.90 -4.694285021e-01 -4.694285021e-01 4.92 -4.529217361e-01 -4.529217361e-01 4.94 -4.367830895e-01 -4.367830895e-01 4.96 -4.210080386e-01 -4.210080386e-01 4.98 -4.055907676e-01 -4.055907676e-01 5.00 -3.905300174e-01 -3.905300174e-01 5.02 -3.758218160e-01 -3.758218160e-01 5.04 -3.614622904e-01 -3.614622904e-01 5.06 -3.474476956e-01 -3.474476956e-01 5.08 -3.337744346e-01 -3.337744346e-01 5.10 -3.204390720e-01 -3.204390720e-01 5.12 -3.074383401e-01 -3.074383401e-01 5.14 -2.947691391e-01 -2.947691391e-01 5.16 -2.824285321e-01 -2.824285321e-01 5.18 -2.704137341e-01 -2.704137341e-01 5.20 -2.587220977e-01 -2.587220977e-01 5.22 -2.473510941e-01 -2.473510941e-01 5.24 -2.362982915e-01 -2.362982915e-01 5.26 -2.255613313e-01 -2.255613313e-01 5.28 -2.151379013e-01 -2.151379013e-01 5.30 -2.050357828e-01 -2.050357828e-01 5.32 -1.952483420e-01 -1.952483420e-01 5.34 -1.857649753e-01 -1.857649753e-01 5.36 -1.765835976e-01 -1.765835976e-01 5.38 -1.677019982e-01 -1.677019982e-01 5.40 -1.591192832e-01 -1.591192832e-01 5.42 -1.508549511e-01 -1.508549511e-01 5.44 -1.428843902e-01 -1.428843902e-01 5.46 -1.351980838e-01 -1.351980838e-01 5.48 -1.277936133e-01 -1.277936133e-01 5.50 -1.206682342e-01 -1.206682342e-01 5.52 -1.138188754e-01 -1.138188754e-01 5.54 -1.072421410e-01 -1.072421410e-01 5.56 -1.009343135e-01 -1.009343135e-01 5.58 -9.489135961e-02 -9.489135961e-02 5.60 -8.910893746e-02 -8.910893746e-02 5.62 -8.358240612e-02 -8.358240612e-02 5.64 -7.830683694e-02 -7.830683694e-02 5.66 -7.327702674e-02 -7.327702674e-02 5.68 -6.848751280e-02 -6.848751280e-02 5.70 -6.393258946e-02 -6.393258946e-02 5.72 -5.960632614e-02 -5.960632614e-02 5.74 -5.550258685e-02 -5.550258685e-02 5.76 -5.161505067e-02 -5.161505067e-02 5.78 -4.793723339e-02 -4.793723339e-02 5.80 -4.446250981e-02 -4.446250981e-02 5.82 -4.118413667e-02 -4.118413667e-02 5.84 -3.809527598e-02 -3.809527598e-02 5.86 -3.518901847e-02 -3.518901847e-02 5.88 -3.245840714e-02 -3.245840714e-02 5.90 -2.989646047e-02 -2.989646047e-02 5.92 -2.749619536e-02 -2.749619536e-02 5.94 -2.525064938e-02 -2.525064938e-02 5.96 -2.315290241e-02 -2.315290241e-02 5.98 -2.119609730e-02 -2.119609730e-02 6.00 -1.937345961e-02 -1.937345961e-02