# 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 = ClCs2K # 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 1.617109857e+05 nan 1.32 nan nan 1.34 nan nan 1.36 nan 9.603489259e+04 1.38 8.114264469e+04 8.114264469e+04 1.40 6.872992544e+04 6.872992544e+04 1.42 5.835665721e+04 5.835665721e+04 1.44 4.966551430e+04 4.966551430e+04 1.46 4.236574898e+04 4.236574898e+04 1.48 3.621967374e+04 3.621967374e+04 1.50 3.103283856e+04 3.103283856e+04 1.52 2.664530925e+04 2.664530925e+04 1.54 2.292563352e+04 2.292563352e+04 1.56 1.976523655e+04 1.976523655e+04 1.58 1.707413153e+04 1.707413153e+04 1.60 1.477801679e+04 1.477801679e+04 1.62 1.281495072e+04 1.281495072e+04 1.64 1.113313109e+04 1.113313109e+04 1.66 9.689544868e+03 9.689544868e+03 1.68 8.448059839e+03 8.448059839e+03 1.70 7.378397998e+03 7.378397998e+03 1.72 6.455074934e+03 6.455074934e+03 1.74 5.656681953e+03 5.656681953e+03 1.76 4.965117573e+03 4.965117573e+03 1.78 4.365016097e+03 4.365016097e+03 1.80 3.843389174e+03 3.843389174e+03 1.82 3.389256302e+03 3.389256302e+03 1.84 2.993244033e+03 2.993244033e+03 1.86 2.647369204e+03 2.647369204e+03 1.88 2.344777332e+03 2.344777332e+03 1.90 2.079671938e+03 2.079671938e+03 1.92 1.847067079e+03 1.847067079e+03 1.94 1.642675094e+03 1.642675094e+03 1.96 1.462811846e+03 1.462811846e+03 1.98 1.304302496e+03 1.304302496e+03 2.00 1.164412039e+03 1.164412039e+03 2.02 1.040783042e+03 1.040783042e+03 2.04 9.313808699e+02 9.313808699e+02 2.06 8.344437950e+02 8.344437950e+02 2.08 7.484389650e+02 7.484389650e+02 2.10 6.720330327e+02 6.720330327e+02 2.12 6.040433398e+02 6.040433398e+02 2.14 5.434881664e+02 5.434881664e+02 2.16 4.894917093e+02 4.894917093e+02 2.18 4.412854182e+02 4.412854182e+02 2.20 3.981976664e+02 3.981976664e+02 2.22 3.596403820e+02 3.596403820e+02 2.24 3.250978298e+02 3.250978298e+02 2.26 2.941175530e+02 2.941175530e+02 2.28 2.662915822e+02 2.662915822e+02 2.30 2.412797046e+02 2.412797046e+02 2.32 2.187767103e+02 2.187767103e+02 2.34 1.985102025e+02 1.985102025e+02 2.36 1.802400839e+02 1.802400839e+02 2.38 1.637534689e+02 1.637534689e+02 2.40 1.488618805e+02 1.488618805e+02 2.42 1.353987658e+02 1.353987658e+02 2.44 1.232158969e+02 1.232158969e+02 2.46 1.121818948e+02 1.121818948e+02 2.48 1.021768328e+02 1.021768328e+02 2.50 9.309960412e+01 9.309960412e+01 2.52 8.485790400e+01 8.485790400e+01 2.54 7.736901193e+01 7.736901193e+01 2.56 7.055893042e+01 7.055893042e+01 2.58 6.436160505e+01 6.436160505e+01 2.60 5.871793312e+01 5.871793312e+01 2.62 5.357488044e+01 5.357488044e+01 2.64 4.888496596e+01 4.888496596e+01 2.66 4.460536460e+01 4.460536460e+01 2.68 4.069846357e+01 4.069846357e+01 2.70 3.712957894e+01 3.712957894e+01 2.72 3.386749076e+01 3.386749076e+01 2.74 3.088173286e+01 3.088173286e+01 2.76 2.814832426e+01 2.814832426e+01 2.78 2.564679580e+01 2.564679580e+01 2.80 2.335651952e+01 2.335651952e+01 2.82 2.125884083e+01 2.125884083e+01 2.84 1.933688433e+01 1.933688433e+01 2.86 1.757522611e+01 1.757522611e+01 2.88 1.596016721e+01 1.596016721e+01 2.90 1.447917824e+01 1.447917824e+01 2.92 1.312084299e+01 1.312084299e+01 2.94 1.187479152e+01 1.187479152e+01 2.96 1.073162921e+01 1.073162921e+01 2.98 9.682753412e+00 9.682753412e+00 3.00 8.720343855e+00 8.720343855e+00 3.02 7.837289573e+00 7.837289573e+00 3.04 7.027107037e+00 7.027107037e+00 3.06 6.283865715e+00 6.283865715e+00 3.08 5.602160395e+00 5.602160395e+00 3.10 4.977087078e+00 4.977087078e+00 3.12 4.403357715e+00 4.403357715e+00 3.14 3.876815165e+00 3.876815165e+00 3.16 3.394723937e+00 3.394723937e+00 3.18 2.953569707e+00 2.953569707e+00 3.20 2.550119346e+00 2.550119346e+00 3.22 2.181402355e+00 2.181402355e+00 3.24 1.844686434e+00 1.844686434e+00 3.26 1.537455538e+00 1.537455538e+00 3.28 1.257412085e+00 1.257412085e+00 3.30 1.002251566e+00 1.002251566e+00 3.32 7.700954837e-01 7.700954837e-01 3.34 5.591806295e-01 5.591806295e-01 3.36 3.678143597e-01 3.678143597e-01 3.38 1.944299324e-01 1.944299324e-01 3.40 3.757675120e-02 3.757675120e-02 3.42 -1.040881427e-01 -1.040881427e-01 3.44 -2.318081865e-01 -2.318081865e-01 3.46 -3.467339504e-01 -3.467339504e-01 3.48 -4.500196819e-01 -4.500196819e-01 3.50 -5.426243018e-01 -5.426243018e-01 3.52 -6.253441508e-01 -6.253441508e-01 3.54 -6.990241934e-01 -6.990241934e-01 3.56 -7.644408395e-01 -7.644408395e-01 3.58 -8.223064189e-01 -8.223064189e-01 3.60 -8.733668552e-01 -8.733668552e-01 3.62 -9.181114691e-01 -9.181114691e-01 3.64 -9.570827650e-01 -9.570827650e-01 3.66 -9.907799574e-01 -9.907799574e-01 3.68 -1.019657487e+00 -1.019657487e+00 3.70 -1.044128589e+00 -1.044128589e+00 3.72 -1.064807607e+00 -1.064807607e+00 3.74 -1.081841425e+00 -1.081841425e+00 3.76 -1.095450277e+00 -1.095450277e+00 3.78 -1.105920645e+00 -1.105920645e+00 3.80 -1.113512958e+00 -1.113512958e+00 3.82 -1.118462347e+00 -1.118462347e+00 3.84 -1.121041748e+00 -1.121041748e+00 3.86 -1.121385624e+00 -1.121385624e+00 3.88 -1.119669461e+00 -1.119669461e+00 3.90 -1.116062088e+00 -1.116062088e+00 3.92 -1.110718642e+00 -1.110718642e+00 3.94 -1.103782138e+00 -1.103782138e+00 3.96 -1.095384855e+00 -1.095384855e+00 3.98 -1.085649541e+00 -1.085649541e+00 4.00 -1.074690477e+00 -1.074690477e+00 4.02 -1.062614404e+00 -1.062614404e+00 4.04 -1.049751897e+00 -1.049751897e+00 4.06 -1.035944520e+00 -1.035944520e+00 4.08 -1.021253340e+00 -1.021253340e+00 4.10 -1.005770976e+00 -1.005770976e+00 4.12 -9.895838591e-01 -9.895838591e-01 4.14 -9.727728828e-01 -9.727728828e-01 4.16 -9.554138713e-01 -9.554138713e-01 4.18 -9.375779923e-01 -9.375779923e-01 4.20 -9.193321204e-01 -9.193321204e-01 4.22 -9.007391526e-01 -9.007391526e-01 4.24 -8.818582829e-01 -8.818582829e-01 4.26 -8.627558424e-01 -8.627558424e-01 4.28 -8.434734664e-01 -8.434734664e-01 4.30 -8.240590918e-01 -8.240590918e-01 4.32 -8.045660677e-01 -8.045660677e-01 4.34 -7.850801150e-01 -7.850801150e-01 4.36 -7.655824927e-01 -7.655824927e-01 4.38 -7.461132831e-01 -7.461132831e-01 4.40 -7.267097580e-01 -7.267097580e-01 4.42 -7.074064624e-01 -7.074064624e-01 4.44 -6.882352958e-01 -6.882352958e-01 4.46 -6.692255883e-01 -6.692255883e-01 4.48 -6.504041724e-01 -6.504041724e-01 4.50 -6.317954534e-01 -6.317954534e-01 4.52 -6.134214797e-01 -6.134214797e-01 4.54 -5.953020145e-01 -5.953020145e-01 4.56 -5.774546100e-01 -5.774546100e-01 4.58 -5.598946853e-01 -5.598946853e-01 4.60 -5.426356083e-01 -5.426356083e-01 4.62 -5.256881240e-01 -5.256881240e-01 4.64 -5.090562756e-01 -5.090562756e-01 4.66 -4.927547828e-01 -4.927547828e-01 4.68 -4.767889308e-01 -4.767889308e-01 4.70 -4.611640509e-01 -4.611640509e-01 4.72 -4.459170855e-01 -4.459170855e-01 4.74 -4.310338107e-01 -4.310338107e-01 4.76 -4.164880717e-01 -4.164880717e-01 4.78 -4.022802054e-01 -4.022802054e-01 4.80 -3.884094293e-01 -3.884094293e-01 4.82 -3.748739634e-01 -3.748739634e-01 4.84 -3.616710767e-01 -3.616710767e-01 4.86 -3.487974587e-01 -3.487974587e-01 4.88 -3.362642139e-01 -3.362642139e-01 4.90 -3.240629695e-01 -3.240629695e-01 4.92 -3.121734120e-01 -3.121734120e-01 4.94 -3.005906206e-01 -3.005906206e-01 4.96 -2.893093937e-01 -2.893093937e-01 4.98 -2.783243335e-01 -2.783243335e-01 5.00 -2.676299231e-01 -2.676299231e-01 5.02 -2.572205956e-01 -2.572205956e-01 5.04 -2.470907946e-01 -2.470907946e-01 5.06 -2.372350271e-01 -2.372350271e-01 5.08 -2.276479075e-01 -2.276479075e-01 5.10 -2.183241949e-01 -2.183241949e-01 5.12 -2.092588215e-01 -2.092588215e-01 5.14 -2.004469148e-01 -2.004469148e-01 5.16 -1.918838128e-01 -1.918838128e-01 5.18 -1.835650725e-01 -1.835650725e-01 5.20 -1.754864729e-01 -1.754864729e-01 5.22 -1.676440130e-01 -1.676440130e-01 5.24 -1.600339045e-01 -1.600339045e-01 5.26 -1.526525608e-01 -1.526525608e-01 5.28 -1.454965829e-01 -1.454965829e-01 5.30 -1.385627413e-01 -1.385627413e-01 5.32 -1.318479565e-01 -1.318479565e-01 5.34 -1.253492773e-01 -1.253492773e-01 5.36 -1.190638583e-01 -1.190638583e-01 5.38 -1.129889354e-01 -1.129889354e-01 5.40 -1.071218027e-01 -1.071218027e-01 5.42 -1.014764529e-01 -1.014764529e-01 5.44 -9.603633255e-02 -9.603633255e-02 5.46 -9.079205410e-02 -9.079205410e-02 5.48 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