# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = Mn2Ni # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 2.350547997e+02 0.86 2.205473079e+02 0.88 2.068726727e+02 0.90 1.939835091e+02 0.92 1.818353167e+02 0.94 1.703862776e+02 0.96 1.595970708e+02 0.98 1.494307007e+02 1.00 1.398523387e+02 1.02 1.308291781e+02 1.04 1.223302995e+02 1.06 1.143265478e+02 1.08 1.067904181e+02 1.10 9.969595103e+01 1.12 9.301863591e+01 1.14 8.673532157e+01 1.16 8.082413369e+01 1.18 7.526439834e+01 1.20 7.003657122e+01 1.22 6.512217179e+01 1.24 6.050372223e+01 1.26 5.616469043e+01 1.28 5.208943695e+01 1.30 4.826316542e+01 1.32 4.467187614e+01 1.34 4.130232268e+01 1.36 3.814197108e+01 1.38 3.517896158e+01 1.40 3.240207264e+01 1.42 2.980068699e+01 1.44 2.736475973e+01 1.46 2.508478815e+01 1.48 2.295178327e+01 1.50 2.095724292e+01 1.52 1.909312628e+01 1.54 1.735182982e+01 1.56 1.572616444e+01 1.58 1.420933389e+01 1.60 1.279491426e+01 1.62 1.147683455e+01 1.64 1.024935822e+01 1.66 9.107065747e+00 1.68 8.044837971e+00 1.70 7.057840378e+00 1.72 6.141508130e+00 1.74 5.291531861e+00 1.76 4.503844202e+00 1.78 3.774606976e+00 1.80 3.100199042e+00 1.82 2.477204758e+00 1.84 1.902403022e+00 1.86 1.372756870e+00 1.88 8.854035999e-01 1.90 4.376454008e-01 1.92 2.694045484e-02 1.94 -3.491055040e-01 1.96 -6.927472006e-01 1.98 -1.006107420e+00 2.00 -1.291184216e+00 2.02 -1.549857748e+00 2.04 -1.783896769e+00 2.06 -1.994964771e+00 2.08 -2.184625813e+00 2.10 -2.354350050e+00 2.12 -2.505518965e+00 2.14 -2.639430330e+00 2.16 -2.757302909e+00 2.18 -2.860280907e+00 2.20 -2.949438185e+00 2.22 -3.025787326e+00 2.24 -3.090321269e+00 2.26 -3.143845308e+00 2.28 -3.187183587e+00 2.30 -3.221147853e+00 2.32 -3.246466649e+00 2.34 -3.263822004e+00 2.36 -3.273852142e+00 2.38 -3.277154045e+00 2.40 -3.274285872e+00 2.42 -3.265769250e+00 2.44 -3.252091433e+00 2.46 -3.233707349e+00 2.48 -3.211041525e+00 2.50 -3.184489914e+00 2.52 -3.154421612e+00 2.54 -3.121180484e+00 2.56 -3.085086695e+00 2.58 -3.046438162e+00 2.60 -3.005511912e+00 2.62 -2.962565374e+00 2.64 -2.917837593e+00 2.66 -2.871550373e+00 2.68 -2.823909359e+00 2.70 -2.775105052e+00 2.72 -2.725313771e+00 2.74 -2.674698551e+00 2.76 -2.623410001e+00 2.78 -2.571587098e+00 2.80 -2.519357947e+00 2.82 -2.466840491e+00 2.84 -2.414143175e+00 2.86 -2.361365578e+00 2.88 -2.308599008e+00 2.90 -2.255927052e+00 2.92 -2.203426103e+00 2.94 -2.151165852e+00 2.96 -2.099209749e+00 2.98 -2.047615436e+00 3.00 -1.996435158e+00 3.02 -1.945716144e+00 3.04 -1.895500967e+00 3.06 -1.845827878e+00 3.08 -1.796731126e+00 3.10 -1.748241254e+00 3.12 -1.700385374e+00 3.14 -1.653187429e+00 3.16 -1.606668437e+00 3.18 -1.560846714e+00 3.20 -1.515738094e+00 3.22 -1.471356122e+00 3.24 -1.427712243e+00 3.26 -1.384815971e+00 3.28 -1.342675054e+00 3.30 -1.301295624e+00 3.32 -1.260682331e+00 3.34 -1.220838479e+00 3.36 -1.181766143e+00 3.38 -1.143466278e+00 3.40 -1.105938826e+00 3.42 -1.069182805e+00 3.44 -1.033196402e+00 3.46 -9.979770456e-01 3.48 -9.635214852e-01 3.50 -9.298258539e-01 3.52 -8.968857301e-01 3.54 -8.646961921e-01 3.56 -8.332518672e-01 3.58 -8.025469763e-01 3.60 -7.725753734e-01 3.62 -7.433305806e-01 3.64 -7.148058193e-01 3.66 -6.869940373e-01 3.68 -6.598879324e-01 3.70 -6.334799727e-01 3.72 -6.077624140e-01 3.74 -5.827273146e-01 3.76 -5.583665473e-01 3.78 -5.346718095e-01 3.80 -5.116346315e-01 3.82 -4.892262163e-01 3.84 -4.657154962e-01 3.86 -4.335460999e-01 3.88 -3.869143953e-01 3.90 -3.519106587e-01 3.92 -3.360193767e-01 3.94 -3.206123125e-01 3.96 -3.056799608e-01 3.98 -2.912127568e-01 4.00 -2.772010888e-01 4.02 -2.636353103e-01 4.04 -2.505057523e-01 4.06 -2.378027352e-01 4.08 -2.255165796e-01 4.10 -2.136376176e-01 4.12 -2.021562035e-01 4.14 -1.910627239e-01 4.16 -1.803476084e-01 4.18 -1.700013385e-01 4.20 -1.600144577e-01 4.22 -1.503775807e-01 4.24 -1.410814018e-01 4.26 -1.321167039e-01 4.28 -1.234743662e-01 4.30 -1.151453728e-01 4.32 -1.071208193e-01 4.34 -9.939192068e-02 4.36 -9.195001751e-02 4.38 -8.478658259e-02 4.40 -7.789322679e-02 4.42 -7.115769053e-02 4.44 -6.344685042e-02 4.46 -5.209981628e-02 4.48 -3.121290454e-02 4.50 -1.428859376e-22 4.52 0.000000000e+00 4.54 0.000000000e+00 4.56 0.000000000e+00 4.58 0.000000000e+00 4.60 0.000000000e+00 4.62 0.000000000e+00 4.64 0.000000000e+00 4.66 0.000000000e+00 4.68 0.000000000e+00 4.70 0.000000000e+00 4.72 0.000000000e+00 4.74 0.000000000e+00 4.76 0.000000000e+00 4.78 0.000000000e+00 4.80 0.000000000e+00 4.82 0.000000000e+00 4.84 0.000000000e+00 4.86 0.000000000e+00 4.88 0.000000000e+00 4.90 0.000000000e+00 4.92 0.000000000e+00 4.94 0.000000000e+00 4.96 0.000000000e+00 4.98 0.000000000e+00 5.00 0.000000000e+00 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00