# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Co-Mn # implementation = 2017--Choi-W-M--Co-Mn--LAMMPS--ipr1 # composition = CoMn2 # 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 2.184763489e+02 0.86 2.052212504e+02 0.88 1.926945096e+02 0.90 1.808585584e+02 0.92 1.696776805e+02 0.94 1.591179238e+02 0.96 1.491470152e+02 0.98 1.397342808e+02 1.00 1.308505691e+02 1.02 1.224681781e+02 1.04 1.145607857e+02 1.06 1.071033834e+02 1.08 1.000722132e+02 1.10 9.344470731e+01 1.12 8.719943095e+01 1.14 8.131602753e+01 1.16 7.577516662e+01 1.18 7.055849429e+01 1.20 6.564858580e+01 1.22 6.102890050e+01 1.24 5.668373887e+01 1.26 5.259820160e+01 1.28 4.875815055e+01 1.30 4.515017162e+01 1.32 4.176153929e+01 1.34 3.858018292e+01 1.36 3.559465459e+01 1.38 3.279409845e+01 1.40 3.016822160e+01 1.42 2.770726627e+01 1.44 2.540198337e+01 1.46 2.324360725e+01 1.48 2.122383176e+01 1.50 1.933478730e+01 1.52 1.756901913e+01 1.54 1.591946659e+01 1.56 1.437944339e+01 1.58 1.294261881e+01 1.60 1.160299984e+01 1.62 1.035491410e+01 1.64 9.192993706e+00 1.66 8.112159798e+00 1.68 7.107607890e+00 1.70 6.174793901e+00 1.72 5.309420871e+00 1.74 4.507426323e+00 1.76 3.764970242e+00 1.78 3.078423640e+00 1.80 2.444357681e+00 1.82 1.859533341e+00 1.84 1.320891573e+00 1.86 8.255439603e-01 1.88 3.707638292e-01 1.90 -4.602219893e-02 1.92 -4.272422371e-01 1.94 -7.751867615e-01 1.96 -1.092015861e+00 1.98 -1.379766128e+00 2.00 -1.640357197e+00 2.02 -1.875597965e+00 2.04 -2.087192492e+00 2.06 -2.276745608e+00 2.08 -2.445768233e+00 2.10 -2.595682434e+00 2.12 -2.727826219e+00 2.14 -2.843458091e+00 2.16 -2.943761370e+00 2.18 -3.029848290e+00 2.20 -3.102763889e+00 2.22 -3.163531357e+00 2.24 -3.213461997e+00 2.26 -3.252759203e+00 2.28 -3.282190340e+00 2.30 -3.302791422e+00 2.32 -3.315275371e+00 2.34 -3.320310075e+00 2.36 -3.318520923e+00 2.38 -3.310493215e+00 2.40 -3.296774436e+00 2.42 -3.277876417e+00 2.44 -3.254277377e+00 2.46 -3.226423863e+00 2.48 -3.194732574e+00 2.50 -3.159592105e+00 2.52 -3.121364583e+00 2.54 -3.080387220e+00 2.56 -3.036973785e+00 2.58 -2.991415994e+00 2.60 -2.943984821e+00 2.62 -2.894931746e+00 2.64 -2.844489924e+00 2.66 -2.792875301e+00 2.68 -2.740287660e+00 2.70 -2.686911771e+00 2.72 -2.632990099e+00 2.74 -2.579106325e+00 2.76 -2.524954431e+00 2.78 -2.470025344e+00 2.80 -2.415029760e+00 2.82 -2.360079447e+00 2.84 -2.305276553e+00 2.86 -2.250714226e+00 2.88 -2.196477201e+00 2.90 -2.142642352e+00 2.92 -2.089279214e+00 2.94 -2.036450476e+00 2.96 -1.984212439e+00 2.98 -1.932615457e+00 3.00 -1.881704343e+00 3.02 -1.831518757e+00 3.04 -1.782093568e+00 3.06 -1.733459196e+00 3.08 -1.685641933e+00 3.10 -1.638664242e+00 3.12 -1.592545046e+00 3.14 -1.547299986e+00 3.16 -1.502941678e+00 3.18 -1.459479944e+00 3.20 -1.416922031e+00 3.22 -1.375272818e+00 3.24 -1.334535009e+00 3.26 -1.294709313e+00 3.28 -1.255794615e+00 3.30 -1.217788130e+00 3.32 -1.180685557e+00 3.34 -1.144481211e+00 3.36 -1.109168158e+00 3.38 -1.074738331e+00 3.40 -1.041182643e+00 3.42 -1.008491096e+00 3.44 -9.766528726e-01 3.46 -9.456564313e-01 3.48 -9.154895890e-01 3.50 -8.861396000e-01 3.52 -8.575932285e-01 3.54 -8.298368171e-01 3.56 -8.028563483e-01 3.58 -7.766375034e-01 3.60 -7.511657156e-01 3.62 -7.264262196e-01 3.64 -7.024040973e-01 3.66 -6.790843198e-01 3.68 -6.564517859e-01 3.70 -6.344913579e-01 3.72 -6.131878940e-01 3.74 -5.925262775e-01 3.76 -5.724914450e-01 3.78 -5.530684100e-01 3.80 -5.342422862e-01 3.82 -5.159835015e-01 3.84 -4.970053551e-01 3.86 -4.714280070e-01 3.88 -4.318232578e-01 3.90 -3.977325130e-01 3.92 -3.844891330e-01 3.94 -3.716487384e-01 3.96 -3.592011526e-01 3.98 -3.471363319e-01 4.00 -3.354443724e-01 4.02 -3.241155163e-01 4.04 -3.131401578e-01 4.06 -3.025088471e-01 4.08 -2.922122955e-01 4.10 -2.822413780e-01 4.12 -2.725871367e-01 4.14 -2.632407830e-01 4.16 -2.541936996e-01 4.18 -2.454374417e-01 4.20 -2.369637380e-01 4.22 -2.287644916e-01 4.24 -2.208317796e-01 4.26 -2.131578536e-01 4.28 -2.057351391e-01 4.30 -1.985562347e-01 4.32 -1.916139110e-01 4.34 -1.849011098e-01 4.36 -1.784109426e-01 4.38 -1.721366887e-01 4.40 -1.660717938e-01 4.42 -1.598947958e-01 4.44 -1.496837460e-01 4.46 -1.251570949e-01 4.48 -7.082569448e-02 4.50 -1.064173966e-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