# 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 = IdKLi2 # 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 4.868050735e+06 4.868050735e+06 1.32 nan nan 1.34 nan nan 1.36 2.237541921e+06 2.237541921e+06 1.38 1.740115091e+06 1.740115091e+06 1.40 1.358215381e+06 1.358215381e+06 1.42 1.063888148e+06 1.063888148e+06 1.44 8.362081198e+05 8.362081198e+05 1.46 6.594471874e+05 6.594471874e+05 1.48 5.217357067e+05 5.217357067e+05 1.50 4.140807485e+05 4.140807485e+05 1.52 3.296430512e+05 3.296430512e+05 1.54 2.632018510e+05 2.632018510e+05 1.56 2.107574280e+05 2.107574280e+05 1.58 1.692347928e+05 1.692347928e+05 1.60 1.362618856e+05 1.362618856e+05 1.62 1.100026336e+05 1.100026336e+05 1.64 8.903126306e+04 8.903126306e+04 1.66 7.223711285e+04 7.223711285e+04 1.68 5.875235655e+04 5.875235655e+04 1.70 4.789678903e+04 4.789678903e+04 1.72 3.913574727e+04 3.913574727e+04 1.74 3.204774052e+04 3.204774052e+04 1.76 2.629957846e+04 2.629957846e+04 1.78 2.162715536e+04 2.162715536e+04 1.80 1.782055633e+04 1.782055633e+04 1.82 1.471251503e+04 1.471251503e+04 1.84 1.216939398e+04 1.216939398e+04 1.86 1.008415442e+04 1.008415442e+04 1.88 8.370900070e+03 8.370900070e+03 1.90 6.960505163e+03 6.960505163e+03 1.92 5.797207174e+03 5.797207174e+03 1.94 4.835926164e+03 4.835926164e+03 1.96 4.040143769e+03 4.040143769e+03 1.98 3.380209516e+03 3.380209516e+03 2.00 2.831990655e+03 2.831990655e+03 2.02 2.375830184e+03 2.375830184e+03 2.04 1.995660951e+03 1.995660951e+03 2.06 1.678331255e+03 1.678331255e+03 2.08 1.413055559e+03 1.413055559e+03 2.10 1.190972303e+03 1.190972303e+03 2.12 1.004787458e+03 1.004787458e+03 2.14 8.484849211e+02 8.484849211e+02 2.16 7.170971826e+02 7.170971826e+02 2.18 6.065117214e+02 6.065117214e+02 2.20 5.133244614e+02 5.133244614e+02 2.22 4.347074649e+02 4.347074649e+02 2.24 3.683091959e+02 3.683091959e+02 2.26 3.121704821e+02 3.121704821e+02 2.28 2.646583141e+02 2.646583141e+02 2.30 2.244088042e+02 2.244088042e+02 2.32 1.902810345e+02 1.902810345e+02 2.34 1.613194356e+02 1.613194356e+02 2.36 1.367222267e+02 1.367222267e+02 2.38 1.158170623e+02 1.158170623e+02 2.40 9.803734577e+01 9.803734577e+01 2.42 8.290591236e+01 8.290591236e+01 2.44 7.002376872e+01 7.002376872e+01 2.46 5.905194499e+01 5.905194499e+01 2.48 4.970404830e+01 4.970404830e+01 2.50 4.173785540e+01 4.173785540e+01 2.52 3.494802038e+01 3.494802038e+01 2.54 2.916056841e+01 2.916056841e+01 2.56 2.422773869e+01 2.422773869e+01 2.58 2.002447721e+01 2.002447721e+01 2.60 1.644388866e+01 1.644388866e+01 2.62 1.339488547e+01 1.339488547e+01 2.64 1.080061667e+01 1.080061667e+01 2.66 8.595272291e+00 8.595272291e+00 2.68 6.722481686e+00 6.722481686e+00 2.70 5.134076298e+00 5.134076298e+00 2.72 3.788920803e+00 3.788920803e+00 2.74 2.651120131e+00 2.651120131e+00 2.76 1.691107237e+00 1.691107237e+00 2.78 8.834264322e-01 8.834264322e-01 2.80 2.060391335e-01 2.060391335e-01 2.82 -3.599960753e-01 -3.599960753e-01 2.84 -8.309086877e-01 -8.309086877e-01 2.86 -1.220609999e+00 -1.220609999e+00 2.88 -1.540945614e+00 -1.540945614e+00 2.90 -1.802233643e+00 -1.802233643e+00 2.92 -2.013243440e+00 -2.013243440e+00 2.94 -2.181484654e+00 -2.181484654e+00 2.96 -2.313392590e+00 -2.313392590e+00 2.98 -2.414476568e+00 -2.414476568e+00 3.00 -2.489459850e+00 -2.489459850e+00 3.02 -2.542384550e+00 -2.542384550e+00 3.04 -2.576833435e+00 -2.576833435e+00 3.06 -2.595663162e+00 -2.595663162e+00 3.08 -2.601373669e+00 -2.601373669e+00 3.10 -2.596064354e+00 -2.596064354e+00 3.12 -2.581578728e+00 -2.581578728e+00 3.14 -2.559486025e+00 -2.559486025e+00 3.16 -2.531120306e+00 -2.531120306e+00 3.18 -2.497649589e+00 -2.497649589e+00 3.20 -2.460031708e+00 -2.460031708e+00 3.22 -2.419025267e+00 -2.419025267e+00 3.24 -2.375321805e+00 -2.375321805e+00 3.26 -2.329656332e+00 -2.329656332e+00 3.28 -2.282461830e+00 -2.282461830e+00 3.30 -2.234015140e+00 -2.234015140e+00 3.32 -2.184667305e+00 -2.184667305e+00 3.34 -2.134741209e+00 -2.134741209e+00 3.36 -2.084478835e+00 -2.084478835e+00 3.38 -2.034051045e+00 -2.034051045e+00 3.40 -1.983632224e+00 -1.983632224e+00 3.42 -1.933367729e+00 -1.933367729e+00 3.44 -1.883717429e+00 -1.883717429e+00 3.46 -1.834380372e+00 -1.834380372e+00 3.48 -1.785447325e+00 -1.785447325e+00 3.50 -1.737005260e+00 -1.737005260e+00 3.52 -1.689122337e+00 -1.689122337e+00 3.54 -1.641865456e+00 -1.641865456e+00 3.56 -1.595291121e+00 -1.595291121e+00 3.58 -1.549448101e+00 -1.549448101e+00 3.60 -1.504379435e+00 -1.504379435e+00 3.62 -1.460123674e+00 -1.460123674e+00 3.64 -1.416715625e+00 -1.416715625e+00 3.66 -1.374186900e+00 -1.374186900e+00 3.68 -1.332566285e+00 -1.332566285e+00 3.70 -1.291899642e+00 -1.291899642e+00 3.72 -1.252373234e+00 -1.252373234e+00 3.74 -1.213827747e+00 -1.213827747e+00 3.76 -1.176240580e+00 -1.176240580e+00 3.78 -1.139633676e+00 -1.139633676e+00 3.80 -1.104025374e+00 -1.104025374e+00 3.82 -1.069430339e+00 -1.069430339e+00 3.84 -1.035859485e+00 -1.035859485e+00 3.86 -1.003319911e+00 -1.003319911e+00 3.88 -9.718148709e-01 -9.718148709e-01 3.90 -9.413437453e-01 -9.413437453e-01 3.92 -9.119014075e-01 -9.119014075e-01 3.94 -8.834805750e-01 -8.834805750e-01 3.96 -8.560694918e-01 -8.560694918e-01 3.98 -8.296529757e-01 -8.296529757e-01 4.00 -8.042126345e-01 -8.042126345e-01 4.02 -7.797271194e-01 -7.797271194e-01 4.04 -7.561724122e-01 -7.561724122e-01 4.06 -7.335221368e-01 -7.335221368e-01 4.08 -7.117478900e-01 -7.117478900e-01 4.10 -6.908195833e-01 -6.908195833e-01 4.12 -6.707057861e-01 -6.707057861e-01 4.14 -6.513740668e-01 -6.513740668e-01 4.16 -6.327913209e-01 -6.327913209e-01 4.18 -6.149240828e-01 -6.149240828e-01 4.20 -5.977388160e-01 -5.977388160e-01 4.22 -5.812021763e-01 -5.812021763e-01 4.24 -5.652812473e-01 -5.652812473e-01 4.26 -5.499437445e-01 -5.499437445e-01 4.28 -5.351767381e-01 -5.351767381e-01 4.30 -5.209466718e-01 -5.209466718e-01 4.32 -5.072101797e-01 -5.072101797e-01 4.34 -4.939813264e-01 -4.939813264e-01 4.36 -4.811738497e-01 -4.811738497e-01 4.38 -4.687641207e-01 -4.687641207e-01 4.40 -4.567294452e-01 -4.567294452e-01 4.42 -4.450481421e-01 -4.450481421e-01 4.44 -4.336995570e-01 -4.336995570e-01 4.46 -4.226640644e-01 -4.226640644e-01 4.48 -4.119230588e-01 -4.119230588e-01 4.50 -4.015456446e-01 -4.015456446e-01 4.52 -3.914403533e-01 -3.914403533e-01 4.54 -3.815579151e-01 -3.815579151e-01 4.56 -3.718874000e-01 -3.718874000e-01 4.58 -3.624182289e-01 -3.624182289e-01 4.60 -3.531402127e-01 -3.531402127e-01 4.62 -3.440435881e-01 -3.440435881e-01 4.64 -3.351190511e-01 -3.351190511e-01 4.66 -3.263577868e-01 -3.263577868e-01 4.68 -3.177514966e-01 -3.177514966e-01 4.70 -3.092924201e-01 -3.092924201e-01 4.72 -3.009733552e-01 -3.009733552e-01 4.74 -2.927876720e-01 -2.927876720e-01 4.76 -2.847293244e-01 -2.847293244e-01 4.78 -2.767940144e-01 -2.767940144e-01 4.80 -2.689759302e-01 -2.689759302e-01 4.82 -2.612703479e-01 -2.612703479e-01 4.84 -2.536735177e-01 -2.536735177e-01 4.86 -2.461824534e-01 -2.461824534e-01 4.88 -2.387946233e-01 -2.387946233e-01 4.90 -2.315080367e-01 -2.315080367e-01 4.92 -2.243212238e-01 -2.243212238e-01 4.94 -2.172332113e-01 -2.172332113e-01 4.96 -2.102431813e-01 -2.102431813e-01 4.98 -2.033500460e-01 -2.033500460e-01 5.00 -1.965557029e-01 -1.965557029e-01 5.02 -1.898608544e-01 -1.898608544e-01 5.04 -1.832665442e-01 -1.832665442e-01 5.06 -1.767741204e-01 -1.767741204e-01 5.08 -1.703851985e-01 -1.703851985e-01 5.10 -1.641016225e-01 -1.641016225e-01 5.12 -1.579254270e-01 -1.579254270e-01 5.14 -1.518587980e-01 -1.518587980e-01 5.16 -1.459040351e-01 -1.459040351e-01 5.18 -1.400635140e-01 -1.400635140e-01 5.20 -1.343396500e-01 -1.343396500e-01 5.22 -1.287348624e-01 -1.287348624e-01 5.24 -1.232572001e-01 -1.232572001e-01 5.26 -1.179792268e-01 -1.179792268e-01 5.28 -1.128152814e-01 -1.128152814e-01 5.30 -1.077792248e-01 -1.077792248e-01 5.32 -1.028698897e-01 -1.028698897e-01 5.34 -9.808188595e-02 -9.808188595e-02 5.36 -9.341810582e-02 -9.341810582e-02 5.38 -8.888109631e-02 -8.888109631e-02 5.40 -8.447305495e-02 -8.447305495e-02 5.42 -8.019582714e-02 -8.019582714e-02 5.44 -7.605090545e-02 -7.605090545e-02 5.46 -7.203943065e-02 -7.203943065e-02 5.48 -6.816219463e-02 -6.816219463e-02 5.50 -6.441964507e-02 -6.441964507e-02 5.52 -6.081189183e-02 -6.081189183e-02 5.54 -5.733871497e-02 -5.733871497e-02 5.56 -5.399957430e-02 -5.399957430e-02 5.58 -5.079362045e-02 -5.079362045e-02 5.60 -4.771970720e-02 -4.771970720e-02 5.62 -4.477640512e-02 -4.477640512e-02 5.64 -4.196201623e-02 -4.196201623e-02 5.66 -3.927458971e-02 -3.927458971e-02 5.68 -3.671193832e-02 -3.671193832e-02 5.70 -3.427165563e-02 -3.427165563e-02 5.72 -3.195113372e-02 -3.195113372e-02 5.74 -2.974758129e-02 -2.974758129e-02 5.76 -2.765804205e-02 -2.765804205e-02 5.78 -2.567941326e-02 -2.567941326e-02 5.80 -2.380846417e-02 -2.380846417e-02 5.82 -2.204185444e-02 -2.204185444e-02 5.84 -2.037615224e-02 -2.037615224e-02 5.86 -1.880785198e-02 -1.880785198e-02 5.88 -1.733339162e-02 -1.733339162e-02 5.90 -1.594916932e-02 -1.594916932e-02 5.92 -1.465155957e-02 -1.465155957e-02 5.94 -1.343692844e-02 -1.343692844e-02 5.96 -1.230164819e-02 -1.230164819e-02 5.98 -1.124211087e-02 -1.124211087e-02 6.00 -1.025474118e-02 -1.025474118e-02