# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Fereidonnejad-R-Moghaddam-A-O-Moaddeli-M--Al-Ti # implementation = 2022--Fereidonnejad-R--Al-Ti--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 2022-10-04 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 9.941258106e+01 0.90 9.497190349e+01 0.92 9.068748139e+01 0.94 8.655507204e+01 0.96 8.257048880e+01 0.98 7.872960435e+01 1.00 7.502835360e+01 1.02 7.146273621e+01 1.04 6.802881884e+01 1.06 6.472273700e+01 1.08 6.154069670e+01 1.10 5.847897583e+01 1.12 5.553392522e+01 1.14 5.270196956e+01 1.16 4.997960807e+01 1.18 4.736341500e+01 1.20 4.485003989e+01 1.22 4.243620774e+01 1.24 4.011871901e+01 1.26 3.789444943e+01 1.28 3.576034974e+01 1.30 3.371344532e+01 1.32 3.175083565e+01 1.34 2.986969374e+01 1.36 2.806726540e+01 1.38 2.634086855e+01 1.40 2.468789232e+01 1.42 2.310579617e+01 1.44 2.159210895e+01 1.46 2.014442788e+01 1.48 1.876041749e+01 1.50 1.743780853e+01 1.52 1.617439688e+01 1.54 1.496804234e+01 1.56 1.381666750e+01 1.58 1.271825653e+01 1.60 1.167085395e+01 1.62 1.067256341e+01 1.64 9.721546468e+00 1.66 8.816021324e+00 1.68 7.954261589e+00 1.70 7.134595036e+00 1.72 6.355402344e+00 1.74 5.615115861e+00 1.76 4.912218368e+00 1.78 4.245241842e+00 1.80 3.612766243e+00 1.82 3.013418295e+00 1.84 2.445870291e+00 1.86 1.908838909e+00 1.88 1.401084034e+00 1.90 9.214076084e-01 1.92 4.686524859e-01 1.94 4.170131041e-02 1.96 -3.605245899e-01 1.98 -7.390662909e-01 2.00 -1.094928343e+00 2.02 -1.429079819e+00 2.04 -1.742455347e+00 2.06 -2.035956119e+00 2.08 -2.310450885e+00 2.10 -2.566776919e+00 2.12 -2.805740975e+00 2.14 -3.028120211e+00 2.16 -3.234663103e+00 2.18 -3.426090330e+00 2.20 -3.603095647e+00 2.22 -3.766346728e+00 2.24 -3.916485998e+00 2.26 -4.054131438e+00 2.28 -4.179877372e+00 2.30 -4.294295238e+00 2.32 -4.397934334e+00 2.34 -4.491322547e+00 2.36 -4.574967063e+00 2.38 -4.649355056e+00 2.40 -4.714954364e+00 2.42 -4.772214139e+00 2.44 -4.821565485e+00 2.46 -4.863422074e+00 2.48 -4.898180749e+00 2.50 -4.926222105e+00 2.52 -4.947911057e+00 2.54 -4.963597389e+00 2.56 -4.973616289e+00 2.58 -4.978288868e+00 2.60 -4.977922657e+00 2.62 -4.972812103e+00 2.64 -4.963239035e+00 2.66 -4.949473123e+00 2.68 -4.931772325e+00 2.70 -4.910383315e+00 2.72 -4.885541897e+00 2.74 -4.857473415e+00 2.76 -4.826393137e+00 2.78 -4.792506634e+00 2.80 -4.756010152e+00 2.82 -4.717091130e+00 2.84 -4.675934944e+00 2.86 -4.632726193e+00 2.88 -4.587640306e+00 2.90 -4.540843368e+00 2.92 -4.492492553e+00 2.94 -4.442736529e+00 2.96 -4.391715847e+00 2.98 -4.339563317e+00 3.00 -4.286404368e+00 3.02 -4.232357391e+00 3.04 -4.177534067e+00 3.06 -4.122039683e+00 3.08 -4.065973436e+00 3.10 -4.009428716e+00 3.12 -3.952493391e+00 3.14 -3.895250065e+00 3.16 -3.837776332e+00 3.18 -3.780145023e+00 3.20 -3.722424432e+00 3.22 -3.664678542e+00 3.24 -3.606967235e+00 3.26 -3.549346494e+00 3.28 -3.491868600e+00 3.30 -3.434582313e+00 3.32 -3.377533052e+00 3.34 -3.320763065e+00 3.36 -3.264311585e+00 3.38 -3.208214992e+00 3.40 -3.152506955e+00 3.42 -3.097218575e+00 3.44 -3.042378518e+00 3.46 -2.988013146e+00 3.48 -2.934146635e+00 3.50 -2.880801097e+00 3.52 -2.827996685e+00 3.54 -2.775751708e+00 3.56 -2.724082721e+00 3.58 -2.673004634e+00 3.60 -2.622530793e+00 3.62 -2.572673076e+00 3.64 -2.523441972e+00 3.66 -2.474846660e+00 3.68 -2.426895090e+00 3.70 -2.379594049e+00 3.72 -2.332949234e+00 3.74 -2.286965316e+00 3.76 -2.241646001e+00 3.78 -2.196994090e+00 3.80 -2.153011538e+00 3.82 -2.109699503e+00 3.84 -2.067058397e+00 3.86 -2.025087941e+00 3.88 -1.983787201e+00 3.90 -1.943154639e+00 3.92 -1.903188151e+00 3.94 -1.863885108e+00 3.96 -1.825242389e+00 3.98 -1.787256425e+00 4.00 -1.749923220e+00 4.02 -1.713238395e+00 4.04 -1.677197210e+00 4.06 -1.641794594e+00 4.08 -1.606905763e+00 4.10 -1.562456012e+00 4.12 -1.456699868e+00 4.14 -1.204831002e+00 4.16 -1.057648699e+00 4.18 -1.036873297e+00 4.20 -1.016456541e+00 4.22 -9.963939075e-01 4.24 -9.766808049e-01 4.26 -9.573125824e-01 4.28 -9.382845395e-01 4.30 -9.195919354e-01 4.32 -9.012299970e-01 4.34 -8.831939269e-01 4.36 -8.654789107e-01 4.38 -8.480801240e-01 4.40 -8.309927387e-01 4.42 -8.142119292e-01 4.44 -7.977328780e-01 4.46 -7.815507809e-01 4.48 -7.656608523e-01 4.50 -7.500583290e-01 4.52 -7.347384755e-01 4.54 -7.196965870e-01 4.56 -7.049279939e-01 4.58 -6.904280647e-01 4.60 -6.761922095e-01 4.62 -6.622158827e-01 4.64 -6.484945860e-01 4.66 -6.350238708e-01 4.68 -6.217993405e-01 4.70 -6.088166529e-01 4.72 -5.946890085e-01 4.74 -5.619885088e-01 4.76 -4.660156302e-01 4.78 -2.518806045e-01 4.80 -2.486294237e-22 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