# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Cr-Mn # implementation = 2025--Sharifi-H--Cu-Cr-Mn--LAMMPS--ipr1 # composition = CrMn2 # 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 7.723831662e+02 0.92 7.081281710e+02 0.94 6.491455586e+02 0.96 5.950120304e+02 0.98 5.453288446e+02 1.00 4.997291647e+02 1.02 4.579506300e+02 1.04 4.214901485e+02 1.06 3.900828610e+02 1.08 3.626130264e+02 1.10 3.382053721e+02 1.12 3.161825919e+02 1.14 2.960289328e+02 1.16 2.773583871e+02 1.18 2.598875160e+02 1.20 2.434126159e+02 1.22 2.277908354e+02 1.24 2.129248100e+02 1.26 1.987503329e+02 1.28 1.852266226e+02 1.30 1.723287720e+02 1.32 1.600410746e+02 1.34 1.490038282e+02 1.36 1.397376668e+02 1.38 1.312362811e+02 1.40 1.229684261e+02 1.42 1.147222771e+02 1.44 1.064656253e+02 1.46 9.825688490e+01 1.48 9.019057988e+01 1.50 8.236576956e+01 1.52 7.486935195e+01 1.54 6.776870658e+01 1.56 6.110992044e+01 1.58 5.491915146e+01 1.60 4.920552242e+01 1.62 4.396454316e+01 1.64 3.918149817e+01 1.66 3.483449344e+01 1.68 3.089702644e+01 1.70 2.734004867e+01 1.72 2.413354907e+01 1.74 2.124771645e+01 1.76 1.865375269e+01 1.78 1.632442184e+01 1.80 1.423436042e+01 1.82 1.236020357e+01 1.84 1.068061642e+01 1.86 9.176253599e+00 1.88 7.829665992e+00 1.90 6.625144113e+00 1.92 5.548503854e+00 1.94 4.586936853e+00 1.96 3.728890487e+00 1.98 2.963956705e+00 2.00 2.282769307e+00 2.02 1.676909282e+00 2.04 1.138817687e+00 2.06 6.617153521e-01 2.08 2.395266660e-01 2.10 -1.331915442e-01 2.12 -4.613138498e-01 2.14 -7.492035387e-01 2.16 -1.000770792e+00 2.18 -1.219534167e+00 2.20 -1.408637722e+00 2.22 -1.570885124e+00 2.24 -1.708777743e+00 2.26 -1.824550431e+00 2.28 -1.920205681e+00 2.30 -1.997546877e+00 2.32 -2.058211233e+00 2.34 -2.103702780e+00 2.36 -2.135425508e+00 2.38 -2.154716238e+00 2.40 -2.162876173e+00 2.42 -2.161199320e+00 2.44 -2.150995162e+00 2.46 -2.133602349e+00 2.48 -2.110390099e+00 2.50 -2.082744613e+00 2.52 -2.052039508e+00 2.54 -2.019591900e+00 2.56 -1.986598882e+00 2.58 -1.954039605e+00 2.60 -1.922673298e+00 2.62 -1.893027785e+00 2.64 -1.865388827e+00 2.66 -1.839814252e+00 2.68 -1.816170188e+00 2.70 -1.794182678e+00 2.72 -1.773495785e+00 2.74 -1.753727201e+00 2.76 -1.734514142e+00 2.78 -1.715545235e+00 2.80 -1.696577285e+00 2.82 -1.677438615e+00 2.84 -1.658022452e+00 2.86 -1.638274592e+00 2.88 -1.618179241e+00 2.90 -1.597745908e+00 2.92 -1.576998958e+00 2.94 -1.555970270e+00 2.96 -1.534694634e+00 2.98 -1.513207180e+00 3.00 -1.491542080e+00 3.02 -1.469671519e+00 3.04 -1.446903611e+00 3.06 -1.423077271e+00 3.08 -1.401100129e+00 3.10 -1.379121601e+00 3.12 -1.357127796e+00 3.14 -1.335140202e+00 3.16 -1.313178530e+00 3.18 -1.291260834e+00 3.20 -1.269403638e+00 3.22 -1.247622096e+00 3.24 -1.225930162e+00 3.26 -1.204340775e+00 3.28 -1.182866045e+00 3.30 -1.161517447e+00 3.32 -1.140306006e+00 3.34 -1.119242465e+00 3.36 -1.098337432e+00 3.38 -1.077601483e+00 3.40 -1.057045226e+00 3.42 -1.036679315e+00 3.44 -1.016514403e+00 3.46 -9.965610572e-01 3.48 -9.768296179e-01 3.50 -9.573300415e-01 3.52 -9.380717215e-01 3.54 -9.190633169e-01 3.56 -9.003125981e-01 3.58 -8.818263271e-01 3.60 -8.636101778e-01 3.62 -8.456687019e-01 3.64 -8.280053407e-01 3.66 -8.106224750e-01 3.68 -7.935215082e-01 3.70 -7.767029712e-01 3.72 -7.601666394e-01 3.74 -7.439116536e-01 3.76 -7.279366344e-01 3.78 -7.122397877e-01 3.80 -6.968189944e-01 3.82 -6.816718853e-01 3.84 -6.667958999e-01 3.86 -6.521883319e-01 3.88 -6.378463622e-01 3.90 -6.237670835e-01 3.92 -6.099475180e-01 3.94 -5.963846303e-01 3.96 -5.830753374e-01 3.98 -5.700165163e-01 4.00 -5.572050109e-01 4.02 -5.446376377e-01 4.04 -5.323111908e-01 4.06 -5.202224466e-01 4.08 -5.083681681e-01 4.10 -4.967451092e-01 4.12 -4.853500177e-01 4.14 -4.741796391e-01 4.16 -4.632307194e-01 4.18 -4.525000084e-01 4.20 -4.419842618e-01 4.22 -4.316802437e-01 4.24 -4.215847293e-01 4.26 -4.116619977e-01 4.28 -4.012777034e-01 4.30 -3.888518068e-01 4.32 -3.742934195e-01 4.34 -3.641325044e-01 4.36 -3.557532068e-01 4.38 -3.475332295e-01 4.40 -3.394707844e-01 4.42 -3.315640518e-01 4.44 -3.238111838e-01 4.46 -3.162103067e-01 4.48 -3.087595240e-01 4.50 -3.014569186e-01 4.52 -2.943005557e-01 4.54 -2.872884847e-01 4.56 -2.804187420e-01 4.58 -2.736893526e-01 4.60 -2.670983325e-01 4.62 -2.606436907e-01 4.64 -2.543234308e-01 4.66 -2.481355529e-01 4.68 -2.420780557e-01 4.70 -2.361489373e-01 4.72 -2.303461978e-01 4.74 -2.246678397e-01 4.76 -2.191118700e-01 4.78 -2.136763016e-01 4.80 -2.083591539e-01 4.82 -2.031584546e-01 4.84 -1.980722406e-01 4.86 -1.930985592e-01 4.88 -1.882354689e-01 4.90 -1.834810405e-01 4.92 -1.782617394e-01 4.94 -1.654838069e-01 4.96 -1.286891037e-01 4.98 -5.771060326e-02 5.00 -2.617339349e-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