# 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 = Cs2IdLi # 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 5.800707079e+05 5.800707079e+05 1.42 nan nan 1.44 nan nan 1.46 3.348075559e+05 3.348075559e+05 1.48 2.803941354e+05 2.803941354e+05 1.50 2.354671216e+05 2.354671216e+05 1.52 1.982601886e+05 1.982601886e+05 1.54 1.673564805e+05 1.673564805e+05 1.56 1.416159443e+05 1.416159443e+05 1.58 1.201175740e+05 1.201175740e+05 1.60 1.021153895e+05 1.021153895e+05 1.62 8.700268002e+04 8.700268002e+04 1.64 7.428455602e+04 7.428455602e+04 1.66 6.355635565e+04 6.355635565e+04 1.68 5.448602382e+04 5.448602382e+04 1.70 4.680039120e+04 4.680039120e+04 1.72 4.027412174e+04 4.027412174e+04 1.74 3.472071640e+04 3.472071640e+04 1.76 2.998568179e+04 2.998568179e+04 1.78 2.594055204e+04 2.594055204e+04 1.80 2.247825766e+04 2.247825766e+04 1.82 1.950929436e+04 1.950929436e+04 1.84 1.695887787e+04 1.695887787e+04 1.86 1.476418205e+04 1.476418205e+04 1.88 1.287239662e+04 1.287239662e+04 1.90 1.123900926e+04 1.123900926e+04 1.92 9.826489469e+03 9.826489469e+03 1.94 8.603061788e+03 8.603061788e+03 1.96 7.541808133e+03 7.541808133e+03 1.98 6.619827155e+03 6.619827155e+03 2.00 5.817719501e+03 5.817719501e+03 2.02 5.118929493e+03 5.118929493e+03 2.04 4.509316131e+03 4.509316131e+03 2.06 3.976788619e+03 3.976788619e+03 2.08 3.510978264e+03 3.510978264e+03 2.10 3.103018853e+03 3.103018853e+03 2.12 2.745290164e+03 2.745290164e+03 2.14 2.431222592e+03 2.431222592e+03 2.16 2.155162230e+03 2.155162230e+03 2.18 1.912237858e+03 1.912237858e+03 2.20 1.698227820e+03 1.698227820e+03 2.22 1.509487257e+03 1.509487257e+03 2.24 1.342857701e+03 1.342857701e+03 2.26 1.195595024e+03 1.195595024e+03 2.28 1.065316611e+03 1.065316611e+03 2.30 9.499498387e+02 9.499498387e+02 2.32 8.476896395e+02 8.476896395e+02 2.34 7.569550148e+02 7.569550148e+02 2.36 6.763739574e+02 6.763739574e+02 2.38 6.047486020e+02 6.047486020e+02 2.40 5.410331729e+02 5.410331729e+02 2.42 4.843065494e+02 4.843065494e+02 2.44 4.337592310e+02 4.337592310e+02 2.46 3.886838585e+02 3.886838585e+02 2.48 3.484568455e+02 3.484568455e+02 2.50 3.125300066e+02 3.125300066e+02 2.52 2.804162986e+02 2.804162986e+02 2.54 2.516930640e+02 2.516930640e+02 2.56 2.259864102e+02 2.259864102e+02 2.58 2.029642059e+02 2.029642059e+02 2.60 1.823326132e+02 1.823326132e+02 2.62 1.638319227e+02 1.638319227e+02 2.64 1.472320370e+02 1.472320370e+02 2.66 1.323290758e+02 1.323290758e+02 2.68 1.189421808e+02 1.189421808e+02 2.70 1.069106950e+02 1.069106950e+02 2.72 9.609175406e+01 9.609175406e+01 2.74 8.635742503e+01 8.635742503e+01 2.76 7.759503591e+01 7.759503591e+01 2.78 6.970482918e+01 6.970482918e+01 2.80 6.259704067e+01 6.259704067e+01 2.82 5.619160404e+01 5.619160404e+01 2.84 5.041705006e+01 5.041705006e+01 2.86 4.520953636e+01 4.520953636e+01 2.88 4.051216108e+01 4.051216108e+01 2.90 3.627341182e+01 3.627341182e+01 2.92 3.244782295e+01 3.244782295e+01 2.94 2.899453565e+01 2.899453565e+01 2.96 2.587685294e+01 2.587685294e+01 2.98 2.306179983e+01 2.306179983e+01 3.00 2.051978348e+01 2.051978348e+01 3.02 1.822423218e+01 1.822423218e+01 3.04 1.614986629e+01 1.614986629e+01 3.06 1.427633865e+01 1.427633865e+01 3.08 1.258483444e+01 1.258483444e+01 3.10 1.105789003e+01 1.105789003e+01 3.12 9.679768424e+00 9.679768424e+00 3.14 8.436233802e+00 8.436233802e+00 3.16 7.314546675e+00 7.314546675e+00 3.18 6.302718299e+00 6.302718299e+00 3.20 5.390570452e+00 5.390570452e+00 3.22 4.568843879e+00 4.568843879e+00 3.24 3.829084660e+00 3.829084660e+00 3.26 3.163699037e+00 3.163699037e+00 3.28 2.565705345e+00 2.565705345e+00 3.30 2.028792905e+00 2.028792905e+00 3.32 1.547253442e+00 1.547253442e+00 3.34 1.115916165e+00 1.115916165e+00 3.36 7.301051374e-01 7.301051374e-01 3.38 3.855863188e-01 3.855863188e-01 3.40 7.852418079e-02 7.852418079e-02 3.42 -1.945573944e-01 -1.945573944e-01 3.44 -4.368103604e-01 -4.368103604e-01 3.46 -6.515759444e-01 -6.515759444e-01 3.48 -8.411710699e-01 -8.411710699e-01 3.50 -1.007632206e+00 -1.007632206e+00 3.52 -1.153109325e+00 -1.153109325e+00 3.54 -1.279574130e+00 -1.279574130e+00 3.56 -1.388815832e+00 -1.388815832e+00 3.58 -1.482460580e+00 -1.482460580e+00 3.60 -1.561989925e+00 -1.561989925e+00 3.62 -1.628754510e+00 -1.628754510e+00 3.64 -1.683986319e+00 -1.683986319e+00 3.66 -1.728809639e+00 -1.728809639e+00 3.68 -1.764250859e+00 -1.764250859e+00 3.70 -1.791247235e+00 -1.791247235e+00 3.72 -1.810735311e+00 -1.810735311e+00 3.74 -1.823420031e+00 -1.823420031e+00 3.76 -1.829994112e+00 -1.829994112e+00 3.78 -1.831111544e+00 -1.831111544e+00 3.80 -1.827392154e+00 -1.827392154e+00 3.82 -1.819377480e+00 -1.819377480e+00 3.84 -1.807585079e+00 -1.807585079e+00 3.86 -1.792403166e+00 -1.792403166e+00 3.88 -1.774237247e+00 -1.774237247e+00 3.90 -1.753460966e+00 -1.753460966e+00 3.92 -1.730412071e+00 -1.730412071e+00 3.94 -1.705395307e+00 -1.705395307e+00 3.96 -1.678685111e+00 -1.678685111e+00 3.98 -1.650528136e+00 -1.650528136e+00 4.00 -1.621145620e+00 -1.621145620e+00 4.02 -1.590735604e+00 -1.590735604e+00 4.04 -1.559475028e+00 -1.559475028e+00 4.06 -1.527521682e+00 -1.527521682e+00 4.08 -1.495016055e+00 -1.495016055e+00 4.10 -1.462097570e+00 -1.462097570e+00 4.12 -1.428959232e+00 -1.428959232e+00 4.14 -1.395623971e+00 -1.395623971e+00 4.16 -1.362137282e+00 -1.362137282e+00 4.18 -1.328579033e+00 -1.328579033e+00 4.20 -1.295020167e+00 -1.295020167e+00 4.22 -1.261523770e+00 -1.261523770e+00 4.24 -1.228146029e+00 -1.228146029e+00 4.26 -1.194937087e+00 -1.194937087e+00 4.28 -1.161941801e+00 -1.161941801e+00 4.30 -1.129200411e+00 -1.129200411e+00 4.32 -1.096749117e+00 -1.096749117e+00 4.34 -1.064620487e+00 -1.064620487e+00 4.36 -1.032844152e+00 -1.032844152e+00 4.38 -1.001446961e+00 -1.001446961e+00 4.40 -9.704532791e-01 -9.704532791e-01 4.42 -9.398852821e-01 -9.398852821e-01 4.44 -9.097631642e-01 -9.097631642e-01 4.46 -8.801053091e-01 -8.801053091e-01 4.48 -8.509284288e-01 -8.509284288e-01 4.50 -8.223343808e-01 -8.223343808e-01 4.52 -7.942619990e-01 -7.942619990e-01 4.54 -7.666911927e-01 -7.666911927e-01 4.56 -7.396418243e-01 -7.396418243e-01 4.58 -7.131190145e-01 -7.131190145e-01 4.60 -6.871341964e-01 -6.871341964e-01 4.62 -6.616971586e-01 -6.616971586e-01 4.64 -6.368161484e-01 -6.368161484e-01 4.66 -6.124978693e-01 -6.124978693e-01 4.68 -5.887470769e-01 -5.887470769e-01 4.70 -5.655688798e-01 -5.655688798e-01 4.72 -5.429662625e-01 -5.429662625e-01 4.74 -5.209411050e-01 -5.209411050e-01 4.76 -4.994942567e-01 -4.994942567e-01 4.78 -4.786256067e-01 -4.786256067e-01 4.80 -4.583341500e-01 -4.583341500e-01 4.82 -4.386180497e-01 -4.386180497e-01 4.84 -4.194746958e-01 -4.194746958e-01 4.86 -4.009007600e-01 -4.009007600e-01 4.88 -3.828922470e-01 -3.828922470e-01 4.90 -3.654445416e-01 -3.654445416e-01 4.92 -3.485524528e-01 -3.485524528e-01 4.94 -3.322102537e-01 -3.322102537e-01 4.96 -3.164113183e-01 -3.164113183e-01 4.98 -3.011476631e-01 -3.011476631e-01 5.00 -2.864141429e-01 -2.864141429e-01 5.02 -2.722031955e-01 -2.722031955e-01 5.04 -2.585068815e-01 -2.585068815e-01 5.06 -2.453169072e-01 -2.453169072e-01 5.08 -2.326246470e-01 -2.326246470e-01 5.10 -2.204211625e-01 -2.204211625e-01 5.12 -2.086972228e-01 -2.086972228e-01 5.14 -1.974433216e-01 -1.974433216e-01 5.16 -1.866496958e-01 -1.866496958e-01 5.18 -1.763063427e-01 -1.763063427e-01 5.20 -1.664030376e-01 -1.664030376e-01 5.22 -1.569293513e-01 -1.569293513e-01 5.24 -1.478746685e-01 -1.478746685e-01 5.26 -1.392282061e-01 -1.392282061e-01 5.28 -1.309790326e-01 -1.309790326e-01 5.30 -1.231160878e-01 -1.231160878e-01 5.32 -1.156282031e-01 -1.156282031e-01 5.34 -1.085041229e-01 -1.085041229e-01 5.36 -1.017325259e-01 -1.017325259e-01 5.38 -9.530204746e-02 -9.530204746e-02 5.40 -8.920265751e-02 -8.920265751e-02 5.42 -8.344459669e-02 -8.344459669e-02 5.44 -7.799520972e-02 -7.799520972e-02 5.46 -7.283658340e-02 -7.283658340e-02 5.48 -6.795819458e-02 -6.795819458e-02 5.50 -6.334952104e-02 -6.334952104e-02 5.52 -5.900007352e-02 -5.900007352e-02 5.54 -5.490000276e-02 -5.490000276e-02 5.56 -5.103842248e-02 -5.103842248e-02 5.58 -4.740499340e-02 -4.740499340e-02 5.60 -4.398965184e-02 -4.398965184e-02 5.62 -4.078249944e-02 -4.078249944e-02 5.64 -3.777382432e-02 -3.777382432e-02 5.66 -3.495412023e-02 -3.495412023e-02 5.68 -3.231410374e-02 -3.231410374e-02 5.70 -2.984472927e-02 -2.984472927e-02 5.72 -2.753720225e-02 -2.753720225e-02 5.74 -2.538299025e-02 -2.538299025e-02 5.76 -2.337383224e-02 -2.337383224e-02 5.78 -2.150174595e-02 -2.150174595e-02 5.80 -1.975903355e-02 -1.975903355e-02 5.82 -1.813828556e-02 -1.813828556e-02 5.84 -1.663238327e-02 -1.663238327e-02 5.86 -1.523449959e-02 -1.523449959e-02 5.88 -1.393809861e-02 -1.393809861e-02 5.90 -1.273693381e-02 -1.273693381e-02 5.92 -1.162504521e-02 -1.162504521e-02 5.94 -1.059675536e-02 -1.059675536e-02 5.96 -9.646664523e-03 -9.646664523e-03 5.98 -8.769644923e-03 -8.769644923e-03 6.00 -7.960834339e-03 -7.960834339e-03