# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2003--Zope-R-R-Mishin-Y--Ti-Al # implementation = 2003--Zope-R-R--Ti-Al--LAMMPS--ipr1 # composition = Al2Ti # 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 nan 0.98 nan 1.00 nan 1.02 4.650602306e+03 1.04 4.055875703e+03 1.06 3.545456702e+03 1.08 3.106294610e+03 1.10 2.727522943e+03 1.12 2.400073852e+03 1.14 2.116365821e+03 1.16 1.870033524e+03 1.18 1.655706504e+03 1.20 1.468839336e+03 1.22 1.305585189e+03 1.24 1.162688177e+03 1.26 1.037378070e+03 1.28 9.272819392e+02 1.30 8.303660520e+02 1.32 7.448960343e+02 1.34 6.693964669e+02 1.36 6.026284520e+02 1.38 5.435201403e+02 1.40 4.911190854e+02 1.42 4.445979664e+02 1.44 4.032383589e+02 1.46 3.663863908e+02 1.48 3.312263950e+02 1.50 2.972964104e+02 1.52 2.658316538e+02 1.54 2.375534077e+02 1.56 2.122649849e+02 1.58 1.896415784e+02 1.60 1.694091774e+02 1.62 1.513298363e+02 1.64 1.351892985e+02 1.66 1.207896563e+02 1.68 1.079461465e+02 1.70 9.648673646e+01 1.72 8.625335583e+01 1.74 7.710312219e+01 1.76 6.890937884e+01 1.78 6.156174364e+01 1.80 5.496634948e+01 1.82 4.904389698e+01 1.84 4.372592053e+01 1.86 3.895158915e+01 1.88 3.466554978e+01 1.90 3.081702285e+01 1.92 2.735971900e+01 1.94 2.425188137e+01 1.96 2.145617677e+01 1.98 1.893918340e+01 2.00 1.667092640e+01 2.02 1.462453144e+01 2.04 1.277592835e+01 2.06 1.110364658e+01 2.08 9.588741412e+00 2.10 8.214756681e+00 2.12 6.967647388e+00 2.14 5.835603108e+00 2.16 4.808647128e+00 2.18 3.878094175e+00 2.20 3.036056585e+00 2.22 2.275130228e+00 2.24 1.588282141e+00 2.26 9.688798017e-01 2.28 4.107638507e-01 2.30 -9.167082881e-02 2.32 -5.434497007e-01 2.34 -9.490879844e-01 2.36 -1.312624641e+00 2.38 -1.637654211e+00 2.40 -1.927368035e+00 2.42 -2.184634765e+00 2.44 -2.412078351e+00 2.46 -2.612128065e+00 2.48 -2.787059504e+00 2.50 -2.939022961e+00 2.52 -3.070058715e+00 2.54 -3.182097505e+00 2.56 -3.276949491e+00 2.58 -3.356293322e+00 2.60 -3.421671400e+00 2.62 -3.474490679e+00 2.64 -3.516043481e+00 2.66 -3.547542689e+00 2.68 -3.570127819e+00 2.70 -3.584855335e+00 2.72 -3.592677235e+00 2.74 -3.594411024e+00 2.76 -3.590715562e+00 2.78 -3.582084602e+00 2.80 -3.568865200e+00 2.82 -3.551283480e+00 2.84 -3.529510316e+00 2.86 -3.503738758e+00 2.88 -3.474234906e+00 2.90 -3.441349352e+00 2.92 -3.405496526e+00 2.94 -3.367118914e+00 2.96 -3.326651307e+00 2.98 -3.284489864e+00 3.00 -3.240971015e+00 3.02 -3.196360841e+00 3.04 -3.150860685e+00 3.06 -3.104643259e+00 3.08 -3.057858629e+00 3.10 -3.010633956e+00 3.12 -2.963079006e+00 3.14 -2.915290220e+00 3.16 -2.867354105e+00 3.18 -2.819350973e+00 3.20 -2.771357988e+00 3.22 -2.723443591e+00 3.24 -2.675661809e+00 3.26 -2.628056775e+00 3.28 -2.580667813e+00 3.30 -2.533533444e+00 3.32 -2.486694762e+00 3.34 -2.440198432e+00 3.36 -2.394097370e+00 3.38 -2.348452432e+00 3.40 -2.303335275e+00 3.42 -2.258821602e+00 3.44 -2.214977513e+00 3.46 -2.171853752e+00 3.48 -2.129487960e+00 3.50 -2.087905447e+00 3.52 -2.047120619e+00 3.54 -2.007138106e+00 3.56 -1.967954700e+00 3.58 -1.929560171e+00 3.60 -1.891939148e+00 3.62 -1.855071713e+00 3.64 -1.818934971e+00 3.66 -1.783503777e+00 3.68 -1.748751721e+00 3.70 -1.714651959e+00 3.72 -1.681177792e+00 3.74 -1.648303182e+00 3.76 -1.616003514e+00 3.78 -1.584255109e+00 3.80 -1.553036958e+00 3.82 -1.522328533e+00 3.84 -1.492112950e+00 3.86 -1.462373323e+00 3.88 -1.433096075e+00 3.90 -1.404268498e+00 3.92 -1.375878873e+00 3.94 -1.347918141e+00 3.96 -1.320375913e+00 3.98 -1.293243904e+00 4.00 -1.266513774e+00 4.02 -1.240175558e+00 4.04 -1.214220687e+00 4.06 -1.188638209e+00 4.08 -1.163415165e+00 4.10 -1.138538657e+00 4.12 -1.113992344e+00 4.14 -1.089757413e+00 4.16 -1.065815800e+00 4.18 -1.042148010e+00 4.20 -1.018734015e+00 4.22 -9.955560951e-01 4.24 -9.725945747e-01 4.26 -9.498254321e-01 4.28 -9.272268607e-01 4.30 -9.047785716e-01 4.32 -8.824551975e-01 4.34 -8.602318350e-01 4.36 -8.380872818e-01 4.38 -8.159974584e-01 4.40 -7.939267445e-01 4.42 -7.718439670e-01 4.44 -7.497255409e-01 4.46 -7.275525602e-01 4.48 -7.053081418e-01 4.50 -6.829855627e-01 4.52 -6.605900151e-01 4.54 -6.381280148e-01 4.56 -6.155604471e-01 4.58 -5.928555182e-01 4.60 -5.700131072e-01 4.62 -5.470634659e-01 4.64 -5.240658634e-01 4.66 -5.011093674e-01 4.68 -4.783014822e-01 4.70 -4.557592542e-01 4.72 -4.336027590e-01 4.74 -4.119485783e-01 4.76 -3.909037433e-01 4.78 -3.705607047e-01 4.80 -3.509936922e-01 4.82 -3.322565705e-01 4.84 -3.143824320e-01 4.86 -2.973845027e-01 4.88 -2.812583142e-01 4.90 -2.659846213e-01 4.92 -2.515328094e-01 4.94 -2.378643966e-01 4.96 -2.249363676e-01 4.98 -2.127041650e-01 5.00 -2.011241936e-01 5.02 -1.901557791e-01 5.04 -1.797626353e-01 5.06 -1.699137610e-01 5.08 -1.605839318e-01 5.10 -1.517537347e-01 5.12 -1.434092846e-01 5.14 -1.355416188e-01 5.16 -1.281458498e-01 5.18 -1.212201414e-01 5.20 -1.147645197e-01 5.22 -1.087792730e-01 5.24 -1.032620577e-01 5.26 -9.820616398e-02 5.28 -9.359969828e-02 5.30 -8.942458791e-02 5.32 -8.565966835e-02 5.34 -8.227890035e-02 5.36 -7.925183345e-02 5.38 -7.654476545e-02 5.40 -7.412205257e-02 5.42 -7.194748582e-02 5.44 -6.998561160e-02 5.46 -6.820291212e-02 5.48 -6.656876525e-02 5.50 -6.505613944e-02 5.52 -6.364201183e-02 5.54 -6.230752017e-02 5.56 -6.103788411e-02 5.58 -5.982214044e-02 5.60 -5.865274315e-02 5.62 -5.752507380e-02 5.64 -5.643690439e-02 5.66 -5.538784425e-02 5.68 -5.437879400e-02 5.70 -5.341142140e-02 5.72 -5.248766600e-02 5.74 -5.160927528e-02 5.76 -5.077737070e-02 5.78 -4.999204708e-02 5.80 -4.925235515e-02 5.82 -4.855698301e-02 5.84 -4.790445208e-02 5.86 -4.729316540e-02 5.88 -4.672151212e-02 5.90 -4.618788789e-02 5.92 -4.569069810e-02 5.94 -4.522836101e-02 5.96 -4.479931060e-02 5.98 -4.440199931e-02 6.00 -4.403490056e-02