# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1996--Farkas-D-Jones-C--Nb-Ti-Al # implementation = 1996--Farkas-D--Nb-Ti-Al--LAMMPS--ipr1 # composition = AlNb2 # 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 nan 0.92 nan 0.94 nan 0.96 6.361892227e+05 0.98 5.611833977e+05 1.00 4.961513000e+05 1.02 4.396272846e+05 1.04 3.903463647e+05 1.06 3.472634672e+05 1.08 3.095033746e+05 1.10 2.763299354e+05 1.12 2.471054575e+05 1.14 2.212982329e+05 1.16 1.984635705e+05 1.18 1.782194903e+05 1.20 1.602402145e+05 1.22 1.442314195e+05 1.24 1.299474612e+05 1.26 1.171836665e+05 1.28 1.057611550e+05 1.30 9.552712854e+04 1.32 8.634821784e+04 1.34 7.809380594e+04 1.36 7.065282834e+04 1.38 6.393597634e+04 1.40 5.786629078e+04 1.42 5.237291067e+04 1.44 4.739626183e+04 1.46 4.288005502e+04 1.48 3.877759592e+04 1.50 3.504797721e+04 1.52 3.164973162e+04 1.54 2.854521792e+04 1.56 2.570581545e+04 1.58 2.310621190e+04 1.60 2.072461877e+04 1.62 1.853949907e+04 1.64 1.653380611e+04 1.66 1.469142222e+04 1.68 1.298835823e+04 1.70 1.142089401e+04 1.72 9.978590116e+03 1.74 8.650889808e+03 1.76 7.428507294e+03 1.78 6.303122494e+03 1.80 5.266181081e+03 1.82 4.306338704e+03 1.84 3.416679183e+03 1.86 2.591400749e+03 1.88 1.825231747e+03 1.90 1.136041514e+03 1.92 6.548773925e+02 1.94 3.484624389e+02 1.96 1.639596001e+02 1.98 6.167463011e+01 2.00 1.204157191e+01 2.02 -6.717911098e+00 2.04 -1.040209372e+01 2.06 -9.994683158e+00 2.08 -9.537387001e+00 2.10 -9.128802528e+00 2.12 -8.763142416e+00 2.14 -8.435711292e+00 2.16 -8.142327600e+00 2.18 -7.878196742e+00 2.20 -7.638506940e+00 2.22 -7.422618807e+00 2.24 -7.240591004e+00 2.26 -7.091235087e+00 2.28 -6.969775491e+00 2.30 -6.872204872e+00 2.32 -6.794790740e+00 2.34 -6.734302296e+00 2.36 -6.688251891e+00 2.38 -6.652908444e+00 2.40 -6.626069861e+00 2.42 -6.605821350e+00 2.44 -6.590210188e+00 2.46 -6.577605804e+00 2.48 -6.620527315e+00 2.50 -5.979390519e+00 2.52 -5.978355771e+00 2.54 -5.976230375e+00 2.56 -5.972396309e+00 2.58 -5.966364785e+00 2.60 -5.957769875e+00 2.62 -5.946351562e+00 2.64 -5.931941942e+00 2.66 -5.914454887e+00 2.68 -5.894017951e+00 2.70 -5.871574778e+00 2.72 -5.847500867e+00 2.74 -5.822098847e+00 2.76 -5.795589855e+00 2.78 -5.765658358e+00 2.80 -5.731354363e+00 2.82 -5.692758647e+00 2.84 -5.649958203e+00 2.86 -5.603034818e+00 2.88 -5.552073127e+00 2.90 -5.497145593e+00 2.92 -5.438320757e+00 2.94 -5.375648531e+00 2.96 -5.309092357e+00 2.98 -5.238613812e+00 3.00 -5.164512225e+00 3.02 -5.087841245e+00 3.04 -5.008744840e+00 3.06 -4.927292719e+00 3.08 -4.843547382e+00 3.10 -4.757563274e+00 3.12 -4.669430294e+00 3.14 -4.580370319e+00 3.16 -4.490917788e+00 3.18 -4.401095658e+00 3.20 -4.310924631e+00 3.22 -4.220426102e+00 3.24 -4.129621327e+00 3.26 -4.038529298e+00 3.28 -3.947169144e+00 3.30 -3.855561437e+00 3.32 -3.763729948e+00 3.34 -3.671697573e+00 3.36 -3.579490363e+00 3.38 -3.487141491e+00 3.40 -3.394682175e+00 3.42 -3.302002778e+00 3.44 -3.208928542e+00 3.46 -3.115476782e+00 3.48 -3.021667466e+00 3.50 -2.927839672e+00 3.52 -2.834952283e+00 3.54 -2.743125936e+00 3.56 -2.652413758e+00 3.58 -2.562884987e+00 3.60 -2.474616633e+00 3.62 -2.387511184e+00 3.64 -2.301489659e+00 3.66 -2.216678767e+00 3.68 -2.133220000e+00 3.70 -2.051350007e+00 3.72 -1.971384380e+00 3.74 -1.893603594e+00 3.76 -1.818269895e+00 3.78 -1.745614292e+00 3.80 -1.676388804e+00 3.82 -1.610691527e+00 3.84 -1.548080825e+00 3.86 -1.489972244e+00 3.88 -1.438457258e+00 3.90 -1.393781726e+00 3.92 -1.351156968e+00 3.94 -1.307478152e+00 3.96 -1.260751264e+00 3.98 -1.212309155e+00 4.00 -1.163676025e+00 4.02 -1.119134626e+00 4.04 -1.082523274e+00 4.06 -1.053971854e+00 4.08 -1.034741166e+00 4.10 -1.019301154e+00 4.12 -9.978498180e-01 4.14 -9.665182713e-01 4.16 -9.196084114e-01 4.18 -8.510309866e-01 4.20 -7.632440290e-01 4.22 -6.640905191e-01 4.24 -5.597988926e-01 4.26 -4.536535162e-01 4.28 -3.524220881e-01 4.30 -2.623240492e-01 4.32 -1.871317763e-01 4.34 -1.258202518e-01 4.36 -7.780762897e-02 4.38 -4.420367763e-02 4.40 -2.178460478e-02 4.42 -9.084446088e-03 4.44 -4.183590212e-03 4.46 -6.276522100e-03 4.48 -1.468221919e-02 4.50 -2.762871440e-02 4.52 -4.241234995e-02 4.54 -5.935465496e-02 4.56 -7.768989659e-02 4.58 -9.621568737e-02 4.60 -1.140561593e-01 4.62 -1.306011292e-01 4.64 -1.454515861e-01 4.66 -1.583720259e-01 4.68 -1.692483369e-01 4.70 -1.780503866e-01 4.72 -1.847990369e-01 4.74 -1.895369775e-01 4.76 2.370701291e-03 4.78 2.392797085e-04 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