# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Dong-W-P-Kim-H-K-Ko-W-S-et-al--Co-Al # implementation = 2012--Dong-W-P--Co-Al--LAMMPS--ipr1 # composition = AlCo2 # 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 2024-11-27 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 2.312646884e+02 0.86 2.166566153e+02 0.88 2.028926934e+02 0.90 1.899263041e+02 0.92 1.777133363e+02 0.94 1.662120528e+02 0.96 1.553829649e+02 0.98 1.451887135e+02 1.00 1.355939558e+02 1.02 1.265652584e+02 1.04 1.180709963e+02 1.06 1.100812565e+02 1.08 1.025677476e+02 1.10 9.550371304e+01 1.12 8.886384988e+01 1.14 8.262423133e+01 1.16 7.676223352e+01 1.18 7.125646607e+01 1.20 6.608670635e+01 1.22 6.123383718e+01 1.24 5.667978781e+01 1.26 5.240747797e+01 1.28 4.840076498e+01 1.30 4.464439350e+01 1.32 4.112394803e+01 1.34 3.782580787e+01 1.36 3.473710448e+01 1.38 3.184568103e+01 1.40 2.914005420e+01 1.42 2.660937787e+01 1.44 2.424340880e+01 1.46 2.203247411e+01 1.48 1.996744048e+01 1.50 1.803968500e+01 1.52 1.624106750e+01 1.54 1.456390441e+01 1.56 1.300094401e+01 1.58 1.154534293e+01 1.60 1.019064395e+01 1.62 8.930754988e+00 1.64 7.759929164e+00 1.66 6.672745954e+00 1.68 5.664093338e+00 1.70 4.729150909e+00 1.72 3.863373880e+00 1.74 3.062477938e+00 1.76 2.322424918e+00 1.78 1.639409244e+00 1.80 1.009845088e+00 1.82 4.303542296e-01 1.84 -1.022454413e-01 1.86 -5.909507998e-01 1.88 -1.038583775e+00 1.90 -1.447801084e+00 1.92 -1.821103447e+00 1.94 -2.160844292e+00 1.96 -2.469238002e+00 1.98 -2.748367708e+00 2.00 -3.000192656e+00 2.02 -3.226555187e+00 2.04 -3.429187321e+00 2.06 -3.609716995e+00 2.08 -3.769673956e+00 2.10 -3.910495330e+00 2.12 -4.033530892e+00 2.14 -4.140048040e+00 2.16 -4.231236508e+00 2.18 -4.308212802e+00 2.20 -4.372024413e+00 2.22 -4.424162131e+00 2.24 -4.470327738e+00 2.26 -4.503307412e+00 2.28 -4.523336679e+00 2.30 -4.534546225e+00 2.32 -4.537645254e+00 2.34 -4.533297539e+00 2.36 -4.522124090e+00 2.38 -4.504705661e+00 2.40 -4.481585125e+00 2.42 -4.453269714e+00 2.44 -4.420233131e+00 2.46 -4.382917550e+00 2.48 -4.341735492e+00 2.50 -4.297071606e+00 2.52 -4.249284342e+00 2.54 -4.198707535e+00 2.56 -4.145651893e+00 2.58 -4.090406403e+00 2.60 -4.033239661e+00 2.62 -3.974401114e+00 2.64 -3.914122247e+00 2.66 -3.852617687e+00 2.68 -3.790086252e+00 2.70 -3.726711949e+00 2.72 -3.662669805e+00 2.74 -3.598144006e+00 2.76 -3.533247151e+00 2.78 -3.468074078e+00 2.80 -3.402786461e+00 2.82 -3.337497069e+00 2.84 -3.272309321e+00 2.86 -3.207317883e+00 2.88 -3.142609252e+00 2.90 -3.078262287e+00 2.92 -3.014348718e+00 2.94 -2.950933622e+00 2.96 -2.888075871e+00 2.98 -2.825828552e+00 3.00 -2.764239361e+00 3.02 -2.703350979e+00 3.04 -2.643201414e+00 3.06 -2.583824332e+00 3.08 -2.525249364e+00 3.10 -2.467502396e+00 3.12 -2.410605834e+00 3.14 -2.354578863e+00 3.16 -2.299437682e+00 3.18 -2.245195729e+00 3.20 -2.191863885e+00 3.22 -2.139450678e+00 3.24 -2.087962458e+00 3.26 -2.037403572e+00 3.28 -1.987776524e+00 3.30 -1.939082127e+00 3.32 -1.891319639e+00 3.34 -1.844486899e+00 3.36 -1.798580445e+00 3.38 -1.753595630e+00 3.40 -1.709526732e+00 3.42 -1.666367049e+00 3.44 -1.624108992e+00 3.46 -1.582744176e+00 3.48 -1.542263495e+00 3.50 -1.502657202e+00 3.52 -1.463914974e+00 3.54 -1.426025981e+00 3.56 -1.388978944e+00 3.58 -1.352762191e+00 3.60 -1.317363709e+00 3.62 -1.282771193e+00 3.64 -1.248972088e+00 3.66 -1.215953635e+00 3.68 -1.183702903e+00 3.70 -1.152206828e+00 3.72 -1.121452244e+00 3.74 -1.091425915e+00 3.76 -1.062114558e+00 3.78 -1.033504871e+00 3.80 -1.005583559e+00 3.82 -9.783383688e-01 3.84 -9.518618231e-01 3.86 -9.262764068e-01 3.88 -8.976934048e-01 3.90 -8.663508935e-01 3.92 -8.435092591e-01 3.94 -8.211942243e-01 3.96 -7.993960611e-01 3.98 -7.781050951e-01 4.00 -7.573117147e-01 4.02 -7.370063790e-01 4.04 -7.171796249e-01 4.06 -6.978220740e-01 4.08 -6.789244384e-01 4.10 -6.604775264e-01 4.12 -6.424722469e-01 4.14 -6.248996144e-01 4.16 -6.077507521e-01 4.18 -5.910168959e-01 4.20 -5.746893974e-01 4.22 -5.587597260e-01 4.24 -5.432194716e-01 4.26 -5.280603465e-01 4.28 -5.132741868e-01 4.30 -4.988529538e-01 4.32 -4.847887352e-01 4.34 -4.710737456e-01 4.36 -4.577003273e-01 4.38 -4.446609506e-01 4.40 -4.319482137e-01 4.42 -4.187811447e-01 4.44 -3.954148940e-01 4.46 -3.353121546e-01 4.48 -1.944199893e-01 4.50 -2.986395058e-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