# 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 = BrCs2F # 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 1.045756431e+06 nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 4.827913313e+05 4.827913313e+05 1.40 4.007492779e+05 4.007492779e+05 1.42 3.335219015e+05 3.335219015e+05 1.44 2.782786281e+05 2.782786281e+05 1.46 2.327589766e+05 2.327589766e+05 1.48 1.951515634e+05 1.951515634e+05 1.50 1.640007120e+05 1.640007120e+05 1.52 1.381335091e+05 1.381335091e+05 1.54 1.166012031e+05 1.166012031e+05 1.56 9.863494386e+04 9.863494386e+04 1.58 8.360951917e+04 8.360951917e+04 1.60 7.101525650e+04 7.101525650e+04 1.62 6.043590111e+04 6.043590111e+04 1.64 5.153006858e+04 5.153006858e+04 1.66 4.401756745e+04 4.401756745e+04 1.68 3.766770639e+04 3.766770639e+04 1.70 3.228996529e+04 3.228996529e+04 1.72 2.772674455e+04 2.772674455e+04 1.74 2.384757917e+04 2.384757917e+04 1.76 2.054394933e+04 2.054394933e+04 1.78 1.772544949e+04 1.772544949e+04 1.80 1.531671863e+04 1.531671863e+04 1.82 1.325474248e+04 1.325474248e+04 1.84 1.148669955e+04 1.148669955e+04 1.86 9.968215334e+03 9.968215334e+03 1.88 8.662048433e+03 8.662048433e+03 1.90 7.536848324e+03 7.536848324e+03 1.92 6.566108455e+03 6.566108455e+03 1.94 5.727415431e+03 5.727415431e+03 1.96 5.001753788e+03 5.001753788e+03 1.98 4.373045738e+03 4.373045738e+03 2.00 3.827619221e+03 3.827619221e+03 2.02 3.353825978e+03 3.353825978e+03 2.04 2.941732829e+03 2.941732829e+03 2.06 2.582853879e+03 2.582853879e+03 2.08 2.269924485e+03 2.269924485e+03 2.10 1.996760729e+03 1.996760729e+03 2.12 1.758033747e+03 1.758033747e+03 2.14 1.549168245e+03 1.549168245e+03 2.16 1.366228342e+03 1.366228342e+03 2.18 1.205825928e+03 1.205825928e+03 2.20 1.065030112e+03 1.065030112e+03 2.22 9.413147326e+02 9.413147326e+02 2.24 8.325163416e+02 8.325163416e+02 2.26 7.367457824e+02 7.367457824e+02 2.28 6.523656713e+02 6.523656713e+02 2.30 5.779551955e+02 5.779551955e+02 2.32 5.122800010e+02 5.122800010e+02 2.34 4.542665095e+02 4.542665095e+02 2.36 4.029759549e+02 4.029759549e+02 2.38 3.575880117e+02 3.575880117e+02 2.40 3.174015986e+02 3.174015986e+02 2.42 2.817971116e+02 2.817971116e+02 2.44 2.502301855e+02 2.502301855e+02 2.46 2.222249240e+02 2.222249240e+02 2.48 1.973639901e+02 1.973639901e+02 2.50 1.752808377e+02 1.752808377e+02 2.52 1.556540417e+02 1.556540417e+02 2.54 1.382013985e+02 1.382013985e+02 2.56 1.226742886e+02 1.226742886e+02 2.58 1.088519828e+02 1.088519828e+02 2.60 9.654248469e+01 9.654248469e+01 2.62 8.557704425e+01 8.557704425e+01 2.64 7.580543402e+01 7.580543402e+01 2.66 6.709485958e+01 6.709485958e+01 2.68 5.932790576e+01 5.932790576e+01 2.70 5.240085518e+01 5.240085518e+01 2.72 4.622099464e+01 4.622099464e+01 2.74 4.070677644e+01 4.070677644e+01 2.76 3.578688155e+01 3.578688155e+01 2.78 3.139692289e+01 3.139692289e+01 2.80 2.747938965e+01 2.747938965e+01 2.82 2.398393533e+01 2.398393533e+01 2.84 2.086587077e+01 2.086587077e+01 2.86 1.808276451e+01 1.808276451e+01 2.88 1.560052932e+01 1.560052932e+01 2.90 1.338860603e+01 1.338860603e+01 2.92 1.141852239e+01 1.141852239e+01 2.94 9.664891508e+00 9.664891508e+00 2.96 8.105164095e+00 8.105164095e+00 2.98 6.718964033e+00 6.718964033e+00 3.00 5.488126780e+00 5.488126780e+00 3.02 4.396520651e+00 4.396520651e+00 3.04 3.429651675e+00 3.429651675e+00 3.06 2.574541779e+00 2.574541779e+00 3.08 1.819559699e+00 1.819559699e+00 3.10 1.154280301e+00 1.154280301e+00 3.12 5.693545756e-01 5.693545756e-01 3.14 5.634814456e-02 5.634814456e-02 3.16 -3.922068468e-01 -3.922068468e-01 3.18 -7.830695869e-01 -7.830695869e-01 3.20 -1.122311750e+00 -1.122311750e+00 3.22 -1.415396375e+00 -1.415396375e+00 3.24 -1.667581889e+00 -1.667581889e+00 3.26 -1.884040559e+00 -1.884040559e+00 3.28 -2.067545443e+00 -2.067545443e+00 3.30 -2.221415132e+00 -2.221415132e+00 3.32 -2.348876341e+00 -2.348876341e+00 3.34 -2.452868838e+00 -2.452868838e+00 3.36 -2.535977658e+00 -2.535977658e+00 3.38 -2.600523157e+00 -2.600523157e+00 3.40 -2.648627343e+00 -2.648627343e+00 3.42 -2.682180651e+00 -2.682180651e+00 3.44 -2.702880647e+00 -2.702880647e+00 3.46 -2.712251941e+00 -2.712251941e+00 3.48 -2.711663592e+00 -2.711663592e+00 3.50 -2.702344711e+00 -2.702344711e+00 3.52 -2.685398426e+00 -2.685398426e+00 3.54 -2.661814400e+00 -2.661814400e+00 3.56 -2.632480042e+00 -2.632480042e+00 3.58 -2.598190546e+00 -2.598190546e+00 3.60 -2.559657903e+00 -2.559657903e+00 3.62 -2.517518980e+00 -2.517518980e+00 3.64 -2.472342785e+00 -2.472342785e+00 3.66 -2.424637004e+00 -2.424637004e+00 3.68 -2.374942046e+00 -2.374942046e+00 3.70 -2.323704718e+00 -2.323704718e+00 3.72 -2.271099912e+00 -2.271099912e+00 3.74 -2.217455758e+00 -2.217455758e+00 3.76 -2.163057471e+00 -2.163057471e+00 3.78 -2.108156093e+00 -2.108156093e+00 3.80 -2.052971904e+00 -2.052971904e+00 3.82 -1.997690444e+00 -1.997690444e+00 3.84 -1.942541619e+00 -1.942541619e+00 3.86 -1.887609170e+00 -1.887609170e+00 3.88 -1.833229226e+00 -1.833229226e+00 3.90 -1.779320190e+00 -1.779320190e+00 3.92 -1.725917318e+00 -1.725917318e+00 3.94 -1.673105400e+00 -1.673105400e+00 3.96 -1.620956270e+00 -1.620956270e+00 3.98 -1.569530391e+00 -1.569530391e+00 4.00 -1.518878289e+00 -1.518878289e+00 4.02 -1.469041837e+00 -1.469041837e+00 4.04 -1.420055410e+00 -1.420055410e+00 4.06 -1.371946918e+00 -1.371946918e+00 4.08 -1.324738714e+00 -1.324738714e+00 4.10 -1.278448415e+00 -1.278448415e+00 4.12 -1.233089610e+00 -1.233089610e+00 4.14 -1.188672489e+00 -1.188672489e+00 4.16 -1.145204391e+00 -1.145204391e+00 4.18 -1.102690279e+00 -1.102690279e+00 4.20 -1.061133147e+00 -1.061133147e+00 4.22 -1.020613934e+00 -1.020613934e+00 4.24 -9.810606298e-01 -9.810606298e-01 4.26 -9.424947288e-01 -9.424947288e-01 4.28 -9.048663633e-01 -9.048663633e-01 4.30 -8.681704444e-01 -8.681704444e-01 4.32 -8.324066951e-01 -8.324066951e-01 4.34 -7.975745427e-01 -7.975745427e-01 4.36 -7.636723205e-01 -7.636723205e-01 4.38 -7.306975488e-01 -7.306975488e-01 4.40 -6.986470823e-01 -6.986470823e-01 4.42 -6.675171598e-01 -6.675171598e-01 4.44 -6.373034355e-01 -6.373034355e-01 4.46 -6.080009931e-01 -6.080009931e-01 4.48 -5.796043457e-01 -5.796043457e-01 4.50 -5.521074255e-01 -5.521074255e-01 4.52 -5.255035647e-01 -5.255035647e-01 4.54 -4.997854707e-01 -4.997854707e-01 4.56 -4.749451980e-01 -4.749451980e-01 4.58 -4.509741190e-01 -4.509741190e-01 4.60 -4.278628949e-01 -4.278628949e-01 4.62 -4.056014500e-01 -4.056014500e-01 4.64 -3.841789492e-01 -3.841789492e-01 4.66 -3.635833381e-01 -3.635833381e-01 4.68 -3.437990930e-01 -3.437990930e-01 4.70 -3.248171129e-01 -3.248171129e-01 4.72 -3.066233685e-01 -3.066233685e-01 4.74 -2.892030594e-01 -2.892030594e-01 4.76 -2.725396363e-01 -2.725396363e-01 4.78 -2.566163533e-01 -2.566163533e-01 4.80 -2.414180313e-01 -2.414180313e-01 4.82 -2.269270215e-01 -2.269270215e-01 4.84 -2.131250793e-01 -2.131250793e-01 4.86 -1.999934175e-01 -1.999934175e-01 4.88 -1.875127662e-01 -1.875127662e-01 4.90 -1.756634360e-01 -1.756634360e-01 4.92 -1.644253848e-01 -1.644253848e-01 4.94 -1.537782874e-01 -1.537782874e-01 4.96 -1.437016064e-01 -1.437016064e-01 4.98 -1.341746641e-01 -1.341746641e-01 5.00 -1.251767137e-01 -1.251767137e-01 5.02 -1.166870102e-01 -1.166870102e-01 5.04 -1.086848791e-01 -1.086848791e-01 5.06 -1.011497828e-01 -1.011497828e-01 5.08 -9.406303353e-02 -9.406303353e-02 5.10 -8.742500394e-02 -8.742500394e-02 5.12 -8.119044333e-02 -8.119044333e-02 5.14 -7.534030481e-02 -7.534030481e-02 5.16 -6.985592482e-02 -6.985592482e-02 5.18 -6.471906699e-02 -6.471906699e-02 5.20 -5.991196077e-02 -5.991196077e-02 5.22 -5.546633413e-02 -5.546633413e-02 5.24 -5.132418525e-02 -5.132418525e-02 5.26 -4.745283574e-02 -4.745283574e-02 5.28 -4.383772115e-02 -4.383772115e-02 5.30 -4.046474928e-02 -4.046474928e-02 5.32 -3.732031976e-02 -3.732031976e-02 5.34 -3.439133875e-02 -3.439133875e-02 5.36 -3.166522916e-02 -3.166522916e-02 5.38 -2.912993673e-02 -2.912993673e-02 5.40 -2.677393231e-02 -2.677393231e-02 5.42 -2.460287518e-02 -2.460287518e-02 5.44 -2.259238741e-02 -2.259238741e-02 5.46 -2.072578126e-02 -2.072578126e-02 5.48 -1.899420214e-02 -1.899420214e-02 5.50 -1.738920525e-02 -1.738920525e-02 5.52 -1.590275180e-02 -1.590275180e-02 5.54 -1.452720319e-02 -1.452720319e-02 5.56 -1.325531333e-02 -1.325531333e-02 5.58 -1.210013653e-02 -1.210013653e-02 5.60 -1.109500245e-02 -1.109500245e-02 5.62 -1.016171756e-02 -1.016171756e-02 5.64 -9.296019167e-03 -9.296019167e-03 5.66 -8.493825408e-03 -8.493825408e-03 5.68 -7.751233316e-03 -7.751233316e-03 5.70 -7.064516401e-03 -7.064516401e-03 5.72 -6.430121821e-03 -6.430121821e-03 5.74 -5.844667167e-03 -5.844667167e-03 5.76 -5.304936896e-03 -5.304936896e-03 5.78 -4.807878458e-03 -4.807878458e-03 5.80 -4.350598136e-03 -4.350598136e-03 5.82 -3.930356647e-03 -3.930356647e-03 5.84 -3.544564539e-03 -3.544564539e-03 5.86 -3.190777397e-03 -3.190777397e-03 5.88 -2.866690923e-03 -2.866690923e-03 5.90 -2.570135892e-03 -2.570135892e-03 5.92 -2.299073029e-03 -2.299073029e-03 5.94 -2.051587832e-03 -2.051587832e-03 5.96 -1.825885364e-03 -1.825885364e-03 5.98 -1.620285052e-03 -1.620285052e-03 6.00 -1.433215489e-03 -1.433215489e-03