# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Kim-Y-K-Jung-W-S-Lee-B-J--Ni-Al-Co # implementation = 2015--Kim-Y-K--Ni-Al-Co--LAMMPS--ipr1 # composition = Al2Co # 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 2.453579248e+02 0.86 2.306769623e+02 0.88 2.168105249e+02 0.90 2.037151592e+02 0.92 1.913496719e+02 0.94 1.796750141e+02 0.96 1.686541721e+02 0.98 1.582520634e+02 1.00 1.484354375e+02 1.02 1.391727829e+02 1.04 1.304342372e+02 1.06 1.221915030e+02 1.08 1.144177674e+02 1.10 1.070876259e+02 1.12 1.001770096e+02 1.14 9.366311694e+01 1.16 8.752434821e+01 1.18 8.174024347e+01 1.20 7.629142389e+01 1.22 7.115953580e+01 1.24 6.632719776e+01 1.26 6.177795017e+01 1.28 5.749620756e+01 1.30 5.346721322e+01 1.32 4.967699620e+01 1.34 4.611233047e+01 1.36 4.276069614e+01 1.38 3.961024275e+01 1.40 3.664975432e+01 1.42 3.386861624e+01 1.44 3.125678390e+01 1.46 2.880475282e+01 1.48 2.650353040e+01 1.50 2.434460911e+01 1.52 2.231994099e+01 1.54 2.042191354e+01 1.56 1.864332678e+01 1.58 1.697737159e+01 1.60 1.541760903e+01 1.62 1.395795086e+01 1.64 1.259264095e+01 1.66 1.131623777e+01 1.68 1.012359767e+01 1.70 9.009859084e+00 1.72 7.970427587e+00 1.74 7.000961638e+00 1.76 6.097359140e+00 1.78 5.255744664e+00 1.80 4.472457344e+00 1.82 3.744039407e+00 1.84 3.067225298e+00 1.86 2.438931370e+00 1.88 1.856246118e+00 1.90 1.316420924e+00 1.92 8.168612816e-01 1.94 3.551184832e-01 1.96 -7.111824260e-02 1.98 -4.640292093e-01 2.00 -8.256713358e-01 2.02 -1.157984838e+00 2.04 -1.462799576e+00 2.06 -1.741841059e+00 2.08 -1.996736136e+00 2.10 -2.229018386e+00 2.12 -2.440133220e+00 2.14 -2.631442712e+00 2.16 -2.804230177e+00 2.18 -2.959704498e+00 2.20 -3.099004232e+00 2.22 -3.223201173e+00 2.24 -3.333302132e+00 2.26 -3.430262159e+00 2.28 -3.514974931e+00 2.30 -3.588279745e+00 2.32 -3.650967818e+00 2.34 -3.703783215e+00 2.36 -3.747425487e+00 2.38 -3.782552171e+00 2.40 -3.809781147e+00 2.42 -3.829692871e+00 2.44 -3.842832492e+00 2.46 -3.849711845e+00 2.48 -3.850811343e+00 2.50 -3.846581761e+00 2.52 -3.837445925e+00 2.54 -3.823800311e+00 2.56 -3.806016551e+00 2.58 -3.784442859e+00 2.60 -3.759405381e+00 2.62 -3.731209468e+00 2.64 -3.700140881e+00 2.66 -3.666466924e+00 2.68 -3.630437523e+00 2.70 -3.592286237e+00 2.72 -3.552231225e+00 2.74 -3.510476164e+00 2.76 -3.467211026e+00 2.78 -3.422612940e+00 2.80 -3.376847028e+00 2.82 -3.330067016e+00 2.84 -3.282415951e+00 2.86 -3.234026838e+00 2.88 -3.185023250e+00 2.90 -3.135519891e+00 2.92 -3.085623140e+00 2.94 -3.035431555e+00 2.96 -2.985036354e+00 2.98 -2.934521865e+00 3.00 -2.883965950e+00 3.02 -2.833440410e+00 3.04 -2.783011358e+00 3.06 -2.732739581e+00 3.08 -2.682680870e+00 3.10 -2.632886341e+00 3.12 -2.583402730e+00 3.14 -2.534272676e+00 3.16 -2.485534981e+00 3.18 -2.437224866e+00 3.20 -2.389374197e+00 3.22 -2.342011712e+00 3.24 -2.295163224e+00 3.26 -2.248851818e+00 3.28 -2.203098034e+00 3.30 -2.157920043e+00 3.32 -2.113333802e+00 3.34 -2.069353213e+00 3.36 -2.025990263e+00 3.38 -1.983255162e+00 3.40 -1.941156464e+00 3.42 -1.899701192e+00 3.44 -1.858894944e+00 3.46 -1.818742003e+00 3.48 -1.779245430e+00 3.50 -1.740407162e+00 3.52 -1.702228091e+00 3.54 -1.664708151e+00 3.56 -1.627846395e+00 3.58 -1.591641058e+00 3.60 -1.556089633e+00 3.62 -1.521188927e+00 3.64 -1.486935122e+00 3.66 -1.453323830e+00 3.68 -1.420350143e+00 3.70 -1.388008682e+00 3.72 -1.356293637e+00 3.74 -1.325198817e+00 3.76 -1.294717682e+00 3.78 -1.264843380e+00 3.80 -1.235568786e+00 3.82 -1.206840311e+00 3.84 -1.174550914e+00 3.86 -1.118694642e+00 3.88 -1.013172964e+00 3.90 -9.291763148e-01 3.92 -9.063575992e-01 3.94 -8.840329991e-01 3.96 -8.621949619e-01 3.98 -8.408358709e-01 4.00 -8.199480604e-01 4.02 -7.995238281e-01 4.04 -7.795554482e-01 4.06 -7.600351828e-01 4.08 -7.409552923e-01 4.10 -7.223080454e-01 4.12 -7.040857282e-01 4.14 -6.862806530e-01 4.16 -6.688851652e-01 4.18 -6.518916516e-01 4.20 -6.352925460e-01 4.22 -6.190803357e-01 4.24 -6.032475671e-01 4.26 -5.877868504e-01 4.28 -5.726908645e-01 4.30 -5.579523609e-01 4.32 -5.435641678e-01 4.34 -5.295191931e-01 4.36 -5.158104278e-01 4.38 -5.024309483e-01 4.40 -4.893739193e-01 4.42 -4.758490124e-01 4.44 -4.518770191e-01 4.46 -3.888856532e-01 4.48 -2.325007912e-01 4.50 -3.097578234e-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