# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Ti-Al-Mn # implementation = 2025--Sharifi-H--Ti-Al-Mn--LAMMPS--ipr1 # composition = AlTi2 # 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 2025-07-01 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 1.753456185e+02 0.92 1.724188273e+02 0.94 1.691541648e+02 0.96 1.656038043e+02 0.98 1.617506345e+02 1.00 1.575971452e+02 1.02 1.531601454e+02 1.04 1.484664697e+02 1.06 1.435495623e+02 1.08 1.384467866e+02 1.10 1.331973434e+02 1.12 1.278406659e+02 1.14 1.224151674e+02 1.16 1.169573629e+02 1.18 1.115012648e+02 1.20 1.060779871e+02 1.22 1.007155185e+02 1.24 9.543862391e+01 1.26 9.026884718e+01 1.28 8.522459000e+01 1.30 8.032124582e+01 1.32 7.557137411e+01 1.34 7.098490069e+01 1.36 6.656933369e+01 1.38 6.232998760e+01 1.40 5.827020790e+01 1.42 5.439160131e+01 1.44 5.069426440e+01 1.46 4.717695578e+01 1.48 4.383728206e+01 1.50 4.067187807e+01 1.52 3.767657198e+01 1.54 3.484653550e+01 1.56 3.217641922e+01 1.58 2.966047394e+01 1.60 2.729265840e+01 1.62 2.506673416e+01 1.64 2.297634852e+01 1.66 2.101510621e+01 1.68 1.917663083e+01 1.70 1.745461680e+01 1.72 1.584287271e+01 1.74 1.433535698e+01 1.76 1.292620640e+01 1.78 1.160975857e+01 1.80 1.038056875e+01 1.82 9.233422245e+00 1.84 8.163341773e+00 1.86 7.165590862e+00 1.88 6.235674550e+00 1.90 5.369337558e+00 1.92 4.562560530e+00 1.94 3.811555107e+00 1.96 3.112758663e+00 1.98 2.462829306e+00 2.00 1.858641547e+00 2.02 1.297279274e+00 2.04 7.760220362e-01 2.06 2.923432809e-01 2.08 -1.561027586e-01 2.10 -5.714733750e-01 2.12 -9.557730951e-01 2.14 -1.310884164e+00 2.16 -1.638579196e+00 2.18 -1.940531709e+00 2.20 -2.218324017e+00 2.22 -2.473452621e+00 2.24 -2.707331854e+00 2.26 -2.921296777e+00 2.28 -3.116606038e+00 2.30 -3.294445059e+00 2.32 -3.455929569e+00 2.34 -3.602109263e+00 2.36 -3.733971451e+00 2.38 -3.852444575e+00 2.40 -3.958401542e+00 2.42 -4.052662882e+00 2.44 -4.135999739e+00 2.46 -4.209137586e+00 2.48 -4.272821188e+00 2.50 -4.327757244e+00 2.52 -4.374204154e+00 2.54 -4.412936718e+00 2.56 -4.444524866e+00 2.58 -4.475989088e+00 2.60 -4.564015421e+00 2.62 -4.622395788e+00 2.64 -4.628958596e+00 2.66 -4.630776049e+00 2.68 -4.628223742e+00 2.70 -4.621640395e+00 2.72 -4.611318068e+00 2.74 -4.597524308e+00 2.76 -4.580507631e+00 2.78 -4.560498877e+00 2.80 -4.537712463e+00 2.82 -4.512347531e+00 2.84 -4.484588995e+00 2.86 -4.454608512e+00 2.88 -4.422565363e+00 2.90 -4.388607279e+00 2.92 -4.352871205e+00 2.94 -4.315484014e+00 2.96 -4.276563184e+00 2.98 -4.236217427e+00 3.00 -4.194547293e+00 3.02 -4.151645722e+00 3.04 -4.107598574e+00 3.06 -4.062485119e+00 3.08 -4.016378485e+00 3.10 -3.969346092e+00 3.12 -3.921450039e+00 3.14 -3.872747474e+00 3.16 -3.823290944e+00 3.18 -3.773128712e+00 3.20 -3.722305062e+00 3.22 -3.670860590e+00 3.24 -3.618832465e+00 3.26 -3.566254693e+00 3.28 -3.513158355e+00 3.30 -3.459571845e+00 3.32 -3.405521102e+00 3.34 -3.351029841e+00 3.36 -3.296119793e+00 3.38 -3.240810955e+00 3.40 -3.185121863e+00 3.42 -3.129069885e+00 3.44 -3.072671544e+00 3.46 -3.015942872e+00 3.48 -2.958899794e+00 3.50 -2.901558538e+00 3.52 -2.843936079e+00 3.54 -2.786050593e+00 3.56 -2.727921929e+00 3.58 -2.669572078e+00 3.60 -2.611025641e+00 3.62 -2.552310258e+00 3.64 -2.493457006e+00 3.66 -2.434500727e+00 3.68 -2.375480266e+00 3.70 -2.316438598e+00 3.72 -2.257422816e+00 3.74 -2.198483954e+00 3.76 -2.139676641e+00 3.78 -2.081058568e+00 3.80 -2.022689794e+00 3.82 -1.964631906e+00 3.84 -1.906947095e+00 3.86 -1.849697199e+00 3.88 -1.792942800e+00 3.90 -1.736742439e+00 3.92 -1.681152047e+00 3.94 -1.626224615e+00 3.96 -1.572010164e+00 3.98 -1.518555994e+00 4.00 -1.465907185e+00 4.02 -1.414107285e+00 4.04 -1.363199107e+00 4.06 -1.313225525e+00 4.08 -1.264230181e+00 4.10 -1.216258013e+00 4.12 -1.169355536e+00 4.14 -1.123570828e+00 4.16 -1.078953220e+00 4.18 -1.035552688e+00 4.20 -9.934189909e-01 4.22 -9.526006126e-01 4.24 -9.131435709e-01 4.26 -8.736456015e-01 4.28 -8.055466775e-01 4.30 -6.425377213e-01 4.32 -4.269894220e-01 4.34 -3.671899204e-01 4.36 -3.497313984e-01 4.38 -3.328212161e-01 4.40 -3.164338900e-01 4.42 -3.005449762e-01 4.44 -2.851311175e-01 4.46 -2.701700918e-01 4.48 -2.556408522e-01 4.50 -2.415235551e-01 4.52 -2.277995750e-01 4.54 -2.144515036e-01 4.56 -2.014631355e-01 4.58 -1.888194401e-01 4.60 -1.765065234e-01 4.62 -1.645115784e-01 4.64 -1.528228295e-01 4.66 -1.414294689e-01 4.68 -1.303215904e-01 4.70 -1.194901194e-01 4.72 -1.089267422e-01 4.74 -9.862383530e-02 4.76 -8.857439626e-02 4.78 -7.877197697e-02 4.80 -6.921062012e-02 4.82 -5.988479973e-02 4.84 -5.078936599e-02 4.86 -4.191949491e-02 4.88 -3.327064284e-02 4.90 -2.483850586e-02 4.92 -1.678265991e-02 4.94 -1.144296586e-02 4.96 -1.426079952e-02 4.98 -2.094482479e-02 5.00 -5.124437407e-22 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