# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cr-Mn # implementation = 2025--Sharifi-H--Cr-Mn--LAMMPS--ipr1 # composition = Cr2Mn # 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 2025-07-01 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 nan 0.86 nan 0.88 nan 0.90 4.685909468e+02 0.92 4.327362281e+02 0.94 3.998316771e+02 0.96 3.697285515e+02 0.98 3.420419899e+02 1.00 3.164466096e+02 1.02 2.927874475e+02 1.04 2.726981977e+02 1.06 2.560596927e+02 1.08 2.418998671e+02 1.10 2.294797066e+02 1.12 2.182484231e+02 1.14 2.078063787e+02 1.16 1.978734506e+02 1.18 1.882624075e+02 1.20 1.788567739e+02 1.22 1.695926682e+02 1.24 1.604441261e+02 1.26 1.514114161e+02 1.28 1.425119304e+02 1.30 1.337731953e+02 1.32 1.252276359e+02 1.34 1.169087748e+02 1.36 1.088485715e+02 1.38 1.010756439e+02 1.40 9.361420151e+01 1.42 8.648351669e+01 1.44 7.969779731e+01 1.46 7.326629747e+01 1.48 6.719362592e+01 1.50 6.148018391e+01 1.52 5.612266749e+01 1.54 5.111459541e+01 1.56 4.644682503e+01 1.58 4.210806926e+01 1.60 3.808538058e+01 1.62 3.436457897e+01 1.64 3.093062781e+01 1.66 2.776795317e+01 1.68 2.486074954e+01 1.70 2.219322528e+01 1.72 1.974979948e+01 1.74 1.751526067e+01 1.76 1.547489313e+01 1.78 1.361458359e+01 1.80 1.192087354e+01 1.82 1.038097677e+01 1.84 8.982802372e+00 1.86 7.714970395e+00 1.88 6.566815089e+00 1.90 5.528389471e+00 1.92 4.590447901e+00 1.94 3.744408306e+00 1.96 2.982325878e+00 1.98 2.296864230e+00 2.00 1.681264263e+00 2.02 1.129311747e+00 2.04 6.353042596e-01 2.06 1.940178065e-01 2.08 -1.993286664e-01 2.10 -5.491090688e-01 2.12 -8.593233113e-01 2.14 -1.133627905e+00 2.16 -1.375364186e+00 2.18 -1.587588235e+00 2.20 -1.773106501e+00 2.22 -1.934482270e+00 2.24 -2.074051296e+00 2.26 -2.193941240e+00 2.28 -2.296089521e+00 2.30 -2.382259723e+00 2.32 -2.454056686e+00 2.34 -2.512940347e+00 2.36 -2.560238471e+00 2.38 -2.597158319e+00 2.40 -2.624797352e+00 2.42 -2.644153033e+00 2.44 -2.656131797e+00 2.46 -2.661557123e+00 2.48 -2.661167746e+00 2.50 -2.655628792e+00 2.52 -2.645612837e+00 2.54 -2.631649864e+00 2.56 -2.614239240e+00 2.58 -2.593780977e+00 2.60 -2.570625963e+00 2.62 -2.545099943e+00 2.64 -2.517505292e+00 2.66 -2.488122534e+00 2.68 -2.457211635e+00 2.70 -2.425013079e+00 2.72 -2.391748782e+00 2.74 -2.357622836e+00 2.76 -2.322822157e+00 2.78 -2.287517061e+00 2.80 -2.251861802e+00 2.82 -2.215995120e+00 2.84 -2.180040797e+00 2.86 -2.144108247e+00 2.88 -2.108293133e+00 2.90 -2.072677997e+00 2.92 -2.037332916e+00 2.94 -2.002316164e+00 2.96 -1.967674897e+00 2.98 -1.933445869e+00 3.00 -1.899656190e+00 3.02 -1.866240597e+00 3.04 -1.832217554e+00 3.06 -1.797349050e+00 3.08 -1.765569052e+00 3.10 -1.734291436e+00 3.12 -1.703454406e+00 3.14 -1.673044297e+00 3.16 -1.643045686e+00 3.18 -1.613442314e+00 3.20 -1.584217893e+00 3.22 -1.555356794e+00 3.24 -1.526844586e+00 3.26 -1.498668444e+00 3.28 -1.470817411e+00 3.30 -1.443282539e+00 3.32 -1.416056916e+00 3.34 -1.389135606e+00 3.36 -1.362515507e+00 3.38 -1.336195159e+00 3.40 -1.310174522e+00 3.42 -1.284454724e+00 3.44 -1.259037820e+00 3.46 -1.233926545e+00 3.48 -1.209124095e+00 3.50 -1.184633932e+00 3.52 -1.160459608e+00 3.54 -1.136604624e+00 3.56 -1.113072323e+00 3.58 -1.089865797e+00 3.60 -1.066987828e+00 3.62 -1.044440847e+00 3.64 -1.022226909e+00 3.66 -1.000347678e+00 3.68 -9.788044334e-01 3.70 -9.575980689e-01 3.72 -9.367291093e-01 3.74 -9.161977236e-01 3.76 -8.960037427e-01 3.78 -8.761466773e-01 3.80 -8.566257367e-01 3.82 -8.374398469e-01 3.84 -8.185876689e-01 3.86 -8.000676155e-01 3.88 -7.818778684e-01 3.90 -7.640163936e-01 3.92 -7.464809570e-01 3.94 -7.292691386e-01 3.96 -7.123783464e-01 3.98 -6.958058291e-01 4.00 -6.795486888e-01 4.02 -6.636038928e-01 4.04 -6.479682845e-01 4.06 -6.326385944e-01 4.08 -6.176114499e-01 4.10 -6.028833850e-01 4.12 -5.884508490e-01 4.14 -5.743102159e-01 4.16 -5.604577916e-01 4.18 -5.468898222e-01 4.20 -5.336025012e-01 4.22 -5.205919762e-01 4.24 -5.078543557e-01 4.26 -4.951793284e-01 4.28 -4.784582861e-01 4.30 -4.469744253e-01 4.32 -3.991779018e-01 4.34 -3.791387207e-01 4.36 -3.702330113e-01 4.38 -3.615024778e-01 4.40 -3.529450173e-01 4.42 -3.445584903e-01 4.44 -3.363407247e-01 4.46 -3.282895198e-01 4.48 -3.204026498e-01 4.50 -3.126778674e-01 4.52 -3.051129068e-01 4.54 -2.977054869e-01 4.56 -2.904533144e-01 4.58 -2.833540862e-01 4.60 -2.764054923e-01 4.62 -2.696052182e-01 4.64 -2.629509471e-01 4.66 -2.564403625e-01 4.68 -2.500711496e-01 4.70 -2.438409980e-01 4.72 -2.377476029e-01 4.74 -2.317886673e-01 4.76 -2.259619034e-01 4.78 -2.202650342e-01 4.80 -2.146957947e-01 4.82 -2.092519338e-01 4.84 -2.039312150e-01 4.86 -1.987314177e-01 4.88 -1.936503383e-01 4.90 -1.886857916e-01 4.92 -1.832505663e-01 4.94 -1.700857227e-01 4.96 -1.323422371e-01 4.98 -5.951342291e-02 5.00 -2.617509505e-24 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