# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2015--Pascuet-M-I-Fernandez-J-R--Al-U # implementation = 2015--Pascuet-M-I--Al-U--LAMMPS--ipr2 # composition = AlU2 # 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 nan 0.86 nan 0.88 nan 0.90 2.371740225e+03 0.92 2.165005076e+03 0.94 1.978375679e+03 0.96 1.809800125e+03 0.98 1.657419815e+03 1.00 1.519559518e+03 1.02 1.394714921e+03 1.04 1.281538955e+03 1.06 1.178827801e+03 1.08 1.085507168e+03 1.10 1.000619203e+03 1.12 9.233102816e+02 1.14 8.528197783e+02 1.16 7.884697827e+02 1.18 7.296558495e+02 1.20 6.758387066e+02 1.22 6.265368519e+02 1.24 5.813199825e+02 1.26 5.398031806e+02 1.28 5.016417576e+02 1.30 4.665266658e+02 1.32 4.341805250e+02 1.34 4.043541141e+02 1.36 3.768232527e+02 1.38 3.513860564e+02 1.40 3.277445969e+02 1.42 3.040410982e+02 1.44 2.802361049e+02 1.46 2.568916286e+02 1.48 2.344072177e+02 1.50 2.130545760e+02 1.52 1.930056888e+02 1.54 1.743557281e+02 1.56 1.571415580e+02 1.58 1.413566120e+02 1.60 1.269627856e+02 1.62 1.138998437e+02 1.64 1.020928248e+02 1.66 9.145780812e+01 1.68 8.190632720e+01 1.70 7.334869650e+01 1.72 6.569639778e+01 1.74 5.886390121e+01 1.76 5.276995270e+01 1.78 4.733836209e+01 1.80 4.249845786e+01 1.82 3.818528617e+01 1.84 3.433961956e+01 1.86 3.090783286e+01 1.88 2.784167971e+01 1.90 2.509797679e+01 1.92 2.263826104e+01 1.94 2.042842676e+01 1.96 1.843836247e+01 1.98 1.664167551e+01 2.00 1.501527948e+01 2.02 1.353893676e+01 2.04 1.219494014e+01 2.06 1.096783428e+01 2.08 9.844158416e+00 2.10 8.812210341e+00 2.12 7.861832331e+00 2.14 6.984217755e+00 2.16 6.171737716e+00 2.18 5.417786731e+00 2.20 4.716645780e+00 2.22 4.063361603e+00 2.24 3.453640802e+00 2.26 2.883751473e+00 2.28 2.350335714e+00 2.30 1.850371221e+00 2.32 1.381225407e+00 2.34 9.406037334e-01 2.36 5.265012349e-01 2.38 1.371609034e-01 2.40 -2.289619572e-01 2.42 -5.732302024e-01 2.44 -8.968508324e-01 2.46 -1.200896972e+00 2.48 -1.486322681e+00 2.50 -1.754011303e+00 2.52 -2.004738304e+00 2.54 -2.239228682e+00 2.56 -2.458198980e+00 2.58 -2.663399711e+00 2.60 -2.864590378e+00 2.62 -3.048161734e+00 2.64 -3.210993530e+00 2.66 -3.361027454e+00 2.68 -3.498660900e+00 2.70 -3.624305089e+00 2.72 -3.738381951e+00 2.74 -3.841321302e+00 2.76 -3.933558303e+00 2.78 -4.015531163e+00 2.80 -4.087679089e+00 2.82 -4.150440427e+00 2.84 -4.204251013e+00 2.86 -4.249542686e+00 2.88 -4.286733924e+00 2.90 -4.316182793e+00 2.92 -4.338226457e+00 2.94 -4.353205800e+00 2.96 -4.361463450e+00 2.98 -4.363341903e+00 3.00 -4.359181829e+00 3.02 -4.349299247e+00 3.04 -4.333876281e+00 3.06 -4.313506729e+00 3.08 -4.288864559e+00 3.10 -4.259802454e+00 3.12 -4.226618817e+00 3.14 -4.189606897e+00 3.16 -4.149049941e+00 3.18 -4.105220744e+00 3.20 -4.058381337e+00 3.22 -4.008782789e+00 3.24 -3.956665133e+00 3.26 -3.902257409e+00 3.28 -3.845777793e+00 3.30 -3.787433810e+00 3.32 -3.727422587e+00 3.34 -3.665931111e+00 3.36 -3.603136455e+00 3.38 -3.539205930e+00 3.40 -3.474297121e+00 3.42 -3.408557815e+00 3.44 -3.342125803e+00 3.46 -3.275128619e+00 3.48 -3.207683277e+00 3.50 -3.139896118e+00 3.52 -3.071862872e+00 3.54 -3.003669035e+00 3.56 -2.935390652e+00 3.58 -2.867095498e+00 3.60 -2.798844628e+00 3.62 -2.730694170e+00 3.64 -2.662697209e+00 3.66 -2.594905567e+00 3.68 -2.527371300e+00 3.70 -2.460147796e+00 3.72 -2.393290371e+00 3.74 -2.326856373e+00 3.76 -2.260904844e+00 3.78 -2.195495834e+00 3.80 -2.130689495e+00 3.82 -2.066545083e+00 3.84 -2.003119982e+00 3.86 -1.940468837e+00 3.88 -1.878642857e+00 3.90 -1.817689310e+00 3.92 -1.757651213e+00 3.94 -1.698567204e+00 3.96 -1.640471558e+00 3.98 -1.583394317e+00 4.00 -1.527361493e+00 4.02 -1.472395321e+00 4.04 -1.418514526e+00 4.06 -1.365734599e+00 4.08 -1.314068050e+00 4.10 -1.263524651e+00 4.12 -1.214111657e+00 4.14 -1.165834002e+00 4.16 -1.118694475e+00 4.18 -1.072693885e+00 4.20 -1.027831204e+00 4.22 -9.841037055e-01 4.24 -9.415070842e-01 4.26 -8.998069978e-01 4.28 -8.548549318e-01 4.30 -7.975402893e-01 4.32 -7.295018875e-01 4.34 -6.914400841e-01 4.36 -6.643775294e-01 4.38 -6.381079348e-01 4.40 -6.126203114e-01 4.42 -5.879032077e-01 4.44 -5.639447578e-01 4.46 -5.407327270e-01 4.48 -5.182545544e-01 4.50 -4.964973940e-01 4.52 -4.754481530e-01 4.54 -4.550935277e-01 4.56 -4.354200377e-01 4.58 -4.164140579e-01 4.60 -3.980618486e-01 4.62 -3.803495839e-01 4.64 -3.632633779e-01 4.66 -3.467893096e-01 4.68 -3.309134462e-01 4.70 -3.156218644e-01 4.72 -3.009006712e-01 4.74 -2.867360219e-01 4.76 -2.731141380e-01 4.78 -2.600213234e-01 4.80 -2.474439790e-01 4.82 -2.353686167e-01 4.84 -2.237818724e-01 4.86 -2.126705170e-01 4.88 -2.020214676e-01 4.90 -1.918217971e-01 4.92 -1.827032650e-01 4.94 -1.826548001e-01 4.96 -2.027242073e-01 4.98 -1.896306764e-01 5.00 -3.663912131e-22 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