# 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 = B2Hf # 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 4.058228467e+02 0.92 3.686148326e+02 0.94 3.350351689e+02 0.96 3.047475440e+02 0.98 2.774213035e+02 1.00 2.525647745e+02 1.02 2.299655805e+02 1.04 2.095241970e+02 1.06 1.910028436e+02 1.08 1.741815243e+02 1.10 1.588839269e+02 1.12 1.448903671e+02 1.14 1.320375461e+02 1.16 1.202311685e+02 1.18 1.094531770e+02 1.20 9.962867286e+01 1.22 9.066247255e+01 1.24 8.250498871e+01 1.26 7.509462267e+01 1.28 6.832457927e+01 1.30 6.213080263e+01 1.32 5.645297776e+01 1.34 5.123329284e+01 1.36 4.641790349e+01 1.38 4.195158634e+01 1.40 3.782651023e+01 1.42 3.402901313e+01 1.44 3.051581081e+01 1.46 2.726029438e+01 1.48 2.424737751e+01 1.50 2.148312805e+01 1.52 1.899617888e+01 1.54 1.680021226e+01 1.56 1.480266000e+01 1.58 1.297170981e+01 1.60 1.129410960e+01 1.62 9.757685297e+00 1.64 8.356056302e+00 1.66 7.091605392e+00 1.68 5.951766993e+00 1.70 4.920313832e+00 1.72 3.974230128e+00 1.74 3.088517602e+00 1.76 2.239759308e+00 1.78 1.414605261e+00 1.80 6.226119210e-01 1.82 -1.145949649e-01 1.84 -7.539090529e-01 1.86 -1.280814836e+00 1.88 -1.754510180e+00 1.90 -2.183144103e+00 1.92 -2.571042617e+00 1.94 -2.923499627e+00 1.96 -3.244152169e+00 1.98 -3.537485709e+00 2.00 -3.808152350e+00 2.02 -4.057281420e+00 2.04 -4.288954228e+00 2.06 -4.505673026e+00 2.08 -4.690292789e+00 2.10 -4.782368545e+00 2.12 -4.903509944e+00 2.14 -5.038315142e+00 2.16 -5.149725105e+00 2.18 -5.225710476e+00 2.20 -5.287485705e+00 2.22 -5.337187848e+00 2.24 -5.375789211e+00 2.26 -5.404192318e+00 2.28 -5.423234845e+00 2.30 -5.433694200e+00 2.32 -5.436291777e+00 2.34 -5.431696907e+00 2.36 -5.420530530e+00 2.38 -5.403368596e+00 2.40 -5.380745238e+00 2.42 -5.353155711e+00 2.44 -5.321059128e+00 2.46 -5.284880997e+00 2.48 -5.245015585e+00 2.50 -5.201828111e+00 2.52 -5.155656788e+00 2.54 -5.106814719e+00 2.56 -5.055591661e+00 2.58 -5.002255661e+00 2.60 -4.947054588e+00 2.62 -4.890217547e+00 2.64 -4.831956195e+00 2.66 -4.772465977e+00 2.68 -4.711927257e+00 2.70 -4.650506388e+00 2.72 -4.588356696e+00 2.74 -4.525619398e+00 2.76 -4.462424461e+00 2.78 -4.398891395e+00 2.80 -4.335129993e+00 2.82 -4.271064282e+00 2.84 -4.197684822e+00 2.86 -4.110975137e+00 2.88 -4.012819391e+00 2.90 -3.905579732e+00 2.92 -3.792090913e+00 2.94 -3.675643420e+00 2.96 -3.559926637e+00 2.98 -3.448891846e+00 3.00 -3.346493161e+00 3.02 -3.256289302e+00 3.04 -3.180950775e+00 3.06 -3.121797824e+00 3.08 -3.072353758e+00 3.10 -3.023378075e+00 3.12 -2.974828371e+00 3.14 -2.926727214e+00 3.16 -2.879094804e+00 3.18 -2.831949139e+00 3.20 -2.775929939e+00 3.22 -2.699896897e+00 3.24 -2.604932712e+00 3.26 -2.492265460e+00 3.28 -2.363185129e+00 3.30 -2.218669804e+00 3.32 -2.054852852e+00 3.34 -1.835596939e+00 3.36 -1.560435415e+00 3.38 -1.285013966e+00 3.40 -1.022939457e+00 3.42 -7.804367663e-01 3.44 -5.626853384e-01 3.46 -3.739069517e-01 3.48 -2.175019147e-01 3.50 -9.705006035e-02 3.52 -2.005408616e-02 3.54 0.000000000e+00 3.56 0.000000000e+00 3.58 0.000000000e+00 3.60 0.000000000e+00 3.62 0.000000000e+00 3.64 0.000000000e+00 3.66 0.000000000e+00 3.68 0.000000000e+00 3.70 0.000000000e+00 3.72 0.000000000e+00 3.74 0.000000000e+00 3.76 0.000000000e+00 3.78 0.000000000e+00 3.80 0.000000000e+00 3.82 0.000000000e+00 3.84 0.000000000e+00 3.86 0.000000000e+00 3.88 0.000000000e+00 3.90 0.000000000e+00 3.92 0.000000000e+00 3.94 0.000000000e+00 3.96 0.000000000e+00 3.98 0.000000000e+00 4.00 0.000000000e+00 4.02 0.000000000e+00 4.04 0.000000000e+00 4.06 0.000000000e+00 4.08 0.000000000e+00 4.10 0.000000000e+00 4.12 0.000000000e+00 4.14 0.000000000e+00 4.16 0.000000000e+00 4.18 0.000000000e+00 4.20 0.000000000e+00 4.22 0.000000000e+00 4.24 0.000000000e+00 4.26 0.000000000e+00 4.28 0.000000000e+00 4.30 0.000000000e+00 4.32 0.000000000e+00 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