# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Hf-B # implementation = 2011--Daw-M-S--Hf-B--LAMMPS--ipr1 # composition = BHf2 # 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 2022-06-09 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 8.957095679e+02 0.92 8.190773171e+02 0.94 7.496510599e+02 0.96 6.865067898e+02 0.98 6.289922066e+02 1.00 5.765818549e+02 1.02 5.288311243e+02 1.04 4.853936334e+02 1.06 4.457537022e+02 1.08 4.094800749e+02 1.10 3.762456936e+02 1.12 3.457630987e+02 1.14 3.177908781e+02 1.16 2.921324618e+02 1.18 2.686696981e+02 1.20 2.471650859e+02 1.22 2.273986293e+02 1.24 2.092351689e+02 1.26 1.925252086e+02 1.28 1.771379778e+02 1.30 1.629392800e+02 1.32 1.498197315e+02 1.34 1.376964985e+02 1.36 1.265084626e+02 1.38 1.161976258e+02 1.40 1.067307783e+02 1.42 9.804726628e+01 1.44 9.004061349e+01 1.46 8.266171560e+01 1.48 7.586975675e+01 1.50 6.959834708e+01 1.52 6.377016639e+01 1.54 5.832450247e+01 1.56 5.327920164e+01 1.58 4.861460915e+01 1.60 4.430189219e+01 1.62 4.031450437e+01 1.64 3.663407870e+01 1.66 3.325421146e+01 1.68 3.014609885e+01 1.70 2.727603401e+01 1.72 2.460674866e+01 1.74 2.209613536e+01 1.76 1.969877704e+01 1.78 1.737394784e+01 1.80 1.511883887e+01 1.82 1.298045602e+01 1.84 1.111185557e+01 1.86 9.606097335e+00 1.88 8.233187885e+00 1.90 6.958034964e+00 1.92 5.766674861e+00 1.94 4.649707391e+00 1.96 3.614478755e+00 1.98 2.662045047e+00 2.00 1.787087466e+00 2.02 9.890565585e-01 2.04 2.627116401e-01 2.06 -3.987371172e-01 2.08 -1.002050554e+00 2.10 -1.553654233e+00 2.12 -2.059355169e+00 2.14 -2.524120962e+00 2.16 -2.951950090e+00 2.18 -3.344395140e+00 2.20 -3.700465206e+00 2.22 -4.022633823e+00 2.24 -4.313364398e+00 2.26 -4.574948840e+00 2.28 -4.809519568e+00 2.30 -5.019060659e+00 2.32 -5.200556278e+00 2.34 -5.351859309e+00 2.36 -5.476611953e+00 2.38 -5.578881129e+00 2.40 -5.662891870e+00 2.42 -5.732745572e+00 2.44 -5.792150478e+00 2.46 -5.844191852e+00 2.48 -5.891166066e+00 2.50 -5.934495886e+00 2.52 -5.971093717e+00 2.54 -5.997909593e+00 2.56 -6.015718392e+00 2.58 -6.025241201e+00 2.60 -6.027148971e+00 2.62 -6.022065920e+00 2.64 -6.010572704e+00 2.66 -5.993209376e+00 2.68 -5.970478138e+00 2.70 -5.942845909e+00 2.72 -5.910746717e+00 2.74 -5.874583928e+00 2.76 -5.834732328e+00 2.78 -5.791540056e+00 2.80 -5.745330417e+00 2.82 -5.696201532e+00 2.84 -5.634057441e+00 2.86 -5.554691329e+00 2.88 -5.460851687e+00 2.90 -5.355921182e+00 2.92 -5.243750292e+00 2.94 -5.128459777e+00 2.96 -5.014211656e+00 2.98 -4.904954672e+00 3.00 -4.804159398e+00 3.02 -4.714567811e+00 3.04 -4.637988855e+00 3.06 -4.575171217e+00 3.08 -4.520197431e+00 3.10 -4.464839529e+00 3.12 -4.409131078e+00 3.14 -4.353159178e+00 3.16 -4.297004295e+00 3.18 -4.240740700e+00 3.20 -4.179128175e+00 3.22 -4.105903211e+00 3.24 -4.021739114e+00 3.26 -3.927425897e+00 3.28 -3.823840649e+00 3.30 -3.711936754e+00 3.32 -3.592730657e+00 3.34 -3.467286798e+00 3.36 -3.336701433e+00 3.38 -3.202084467e+00 3.40 -3.064265799e+00 3.42 -2.893709960e+00 3.44 -2.683297736e+00 3.46 -2.502437894e+00 3.48 -2.355452902e+00 3.50 -2.244145439e+00 3.52 -2.169144640e+00 3.54 -2.129072608e+00 3.56 -2.099780358e+00 3.58 -2.070749320e+00 3.60 -2.041987018e+00 3.62 -2.013500135e+00 3.64 -1.985294575e+00 3.66 -1.957375515e+00 3.68 -1.929747457e+00 3.70 -1.902414276e+00 3.72 -1.875379265e+00 3.74 -1.848645178e+00 3.76 -1.822214267e+00 3.78 -1.796088319e+00 3.80 -1.770268693e+00 3.82 -1.744756348e+00 3.84 -1.719551877e+00 3.86 -1.694655530e+00 3.88 -1.670067246e+00 3.90 -1.645786672e+00 3.92 -1.621813189e+00 3.94 -1.598145933e+00 3.96 -1.574783813e+00 3.98 -1.551725531e+00 4.00 -1.524138795e+00 4.02 -1.482905202e+00 4.04 -1.428498964e+00 4.06 -1.361713917e+00 4.08 -1.283402567e+00 4.10 -1.194471900e+00 4.12 -1.095882856e+00 4.14 -9.886579751e-01 4.16 -8.739060613e-01 4.18 -7.528811872e-01 4.20 -6.271094843e-01 4.22 -4.986455468e-01 4.24 -3.705597517e-01 4.26 -2.477713778e-01 4.28 -1.381705428e-01 4.30 -5.325183735e-02 4.32 -6.197545921e-03 4.34 0.000000000e+00 4.36 0.000000000e+00 4.38 0.000000000e+00 4.40 0.000000000e+00 4.42 0.000000000e+00 4.44 0.000000000e+00 4.46 0.000000000e+00 4.48 0.000000000e+00 4.50 0.000000000e+00 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