# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Plummer-G-Tucker-G-J--Ti-Si-C # implementation = 2019--Plummer-G--Ti-Si-C--LAMMPS--ipr1 # composition = C2Ti # 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 1.053956763e+03 0.78 9.562074127e+02 0.80 8.623104688e+02 0.82 7.770613143e+02 0.84 7.071024250e+02 0.86 6.521773409e+02 0.88 5.997431753e+02 0.90 5.482026878e+02 0.92 4.996508725e+02 0.94 4.558030171e+02 0.96 4.180435129e+02 0.98 3.890151266e+02 1.00 3.634422706e+02 1.02 3.391986197e+02 1.04 3.142778331e+02 1.06 2.893954970e+02 1.08 2.656419704e+02 1.10 2.429501368e+02 1.12 2.217349603e+02 1.14 2.032195838e+02 1.16 1.892478158e+02 1.18 1.782605254e+02 1.20 1.675229456e+02 1.22 1.569870591e+02 1.24 1.465779170e+02 1.26 1.362045547e+02 1.28 1.259105099e+02 1.30 1.164006593e+02 1.32 1.095159061e+02 1.34 1.039484298e+02 1.36 9.765118268e+01 1.38 9.074548804e+01 1.40 8.343774808e+01 1.42 7.586480717e+01 1.44 6.802170181e+01 1.46 5.968247253e+01 1.48 5.033830962e+01 1.50 3.965420608e+01 1.52 3.096302649e+01 1.54 2.893414525e+01 1.56 2.729666543e+01 1.58 2.575512299e+01 1.60 2.430332033e+01 1.62 2.289651242e+01 1.64 2.147800351e+01 1.66 2.004707209e+01 1.68 1.859383786e+01 1.70 1.709644787e+01 1.72 1.551682785e+01 1.74 1.379270983e+01 1.76 1.182434285e+01 1.78 9.453319333e+00 1.80 6.440409660e+00 1.82 2.518058094e+00 1.84 -2.076802423e+00 1.86 -4.964276851e+00 1.88 -5.132759584e+00 1.90 -5.257521970e+00 1.92 -5.365447114e+00 1.94 -5.457680871e+00 1.96 -5.535301834e+00 1.98 -5.599325121e+00 2.00 -5.650705948e+00 2.02 -5.688804873e+00 2.04 -5.708580705e+00 2.06 -5.709832270e+00 2.08 -5.692996590e+00 2.10 -5.658728379e+00 2.12 -5.607976804e+00 2.14 -5.542046863e+00 2.16 -5.462640660e+00 2.18 -5.371873942e+00 2.20 -5.272263023e+00 2.22 -5.166677016e+00 2.24 -5.058250651e+00 2.26 -4.950254722e+00 2.28 -4.845925177e+00 2.30 -4.748258811e+00 2.32 -4.659792935e+00 2.34 -4.582396441e+00 2.36 -4.517106606e+00 2.38 -4.463997380e+00 2.40 -4.414649528e+00 2.42 -4.363313177e+00 2.44 -4.310188043e+00 2.46 -4.255462259e+00 2.48 -4.199312946e+00 2.50 -4.141906758e+00 2.52 -4.083400397e+00 2.54 -4.023941110e+00 2.56 -3.949485556e+00 2.58 -3.833331554e+00 2.60 -3.676677371e+00 2.62 -3.482022286e+00 2.64 -3.252590672e+00 2.66 -2.992469867e+00 2.68 -2.706714653e+00 2.70 -2.401396463e+00 2.72 -2.083578608e+00 2.74 -1.761203435e+00 2.76 -1.442883648e+00 2.78 -1.137598136e+00 2.80 -8.543027020e-01 2.82 -6.014774902e-01 2.84 -3.866446915e-01 2.86 -2.159002531e-01 2.88 -9.350935754e-02 2.90 -2.161471024e-02 2.92 0.000000000e+00 2.94 0.000000000e+00 2.96 0.000000000e+00 2.98 0.000000000e+00 3.00 0.000000000e+00 3.02 0.000000000e+00 3.04 0.000000000e+00 3.06 0.000000000e+00 3.08 0.000000000e+00 3.10 0.000000000e+00 3.12 0.000000000e+00 3.14 0.000000000e+00 3.16 0.000000000e+00 3.18 0.000000000e+00 3.20 0.000000000e+00 3.22 0.000000000e+00 3.24 0.000000000e+00 3.26 0.000000000e+00 3.28 0.000000000e+00 3.30 0.000000000e+00 3.32 0.000000000e+00 3.34 0.000000000e+00 3.36 0.000000000e+00 3.38 0.000000000e+00 3.40 0.000000000e+00 3.42 0.000000000e+00 3.44 0.000000000e+00 3.46 0.000000000e+00 3.48 0.000000000e+00 3.50 0.000000000e+00 3.52 0.000000000e+00 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