# 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 = AlTi # 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 2024-11-27 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 1.922371432e+01 1.922371432e+01 nan nan 0.78 nan nan nan nan 1.900965102e+01 1.900965102e+01 nan nan 0.80 nan nan nan nan 1.875232740e+01 1.875232740e+01 nan nan 0.82 nan nan nan nan 1.845639621e+01 1.845639621e+01 nan nan 0.84 nan nan nan nan 1.812618362e+01 1.812618362e+01 nan nan 0.86 nan nan nan nan 1.776570852e+01 1.776570852e+01 nan nan 0.88 7.420001683e+01 7.420001683e+01 nan nan 1.737870075e+01 1.737870075e+01 nan nan 0.90 7.067507101e+01 7.067507101e+01 nan nan 1.696861845e+01 1.696861845e+01 nan nan 0.92 6.730539487e+01 6.730539487e+01 nan nan 1.653866433e+01 1.653866433e+01 nan nan 0.94 6.408347069e+01 6.408347069e+01 nan nan 1.609180118e+01 1.609180118e+01 nan nan 0.96 6.100220672e+01 6.100220672e+01 1.432704430e+02 1.432704430e+02 1.563076648e+01 1.563076648e+01 nan nan 0.98 5.805491019e+01 5.805491019e+01 1.366755741e+02 1.366755741e+02 1.515808616e+01 1.515808616e+01 1.291405190e+02 1.291405190e+02 1.00 5.523526220e+01 5.523526220e+01 1.303460985e+02 1.303460985e+02 1.467608776e+01 1.467608776e+01 1.237596773e+02 1.237596773e+02 1.02 5.253729416e+01 5.253729416e+01 1.242720681e+02 1.242720681e+02 1.418691269e+01 1.418691269e+01 1.185622717e+02 1.185622717e+02 1.04 4.995536580e+01 4.995536580e+01 1.184438916e+02 1.184438916e+02 1.369252791e+01 1.369252791e+01 1.135426428e+02 1.135426428e+02 1.06 4.748414465e+01 4.748414465e+01 1.128523221e+02 1.128523221e+02 1.319473695e+01 1.319473695e+01 1.086953753e+02 1.086953753e+02 1.08 4.511858679e+01 4.511858679e+01 1.074884450e+02 1.074884450e+02 1.269519032e+01 1.269519032e+01 1.040152749e+02 1.040152749e+02 1.10 4.285391900e+01 4.285391900e+01 1.023436669e+02 1.023436669e+02 1.219539528e+01 1.219539528e+01 9.949734712e+01 9.949734712e+01 1.12 4.068562192e+01 4.068562192e+01 9.740970377e+01 9.740970377e+01 1.169672516e+01 1.169672516e+01 9.513677894e+01 9.513677894e+01 1.14 3.860941442e+01 3.860941442e+01 9.267857041e+01 9.267857041e+01 1.120042804e+01 1.120042804e+01 9.092892282e+01 9.092892282e+01 1.16 3.662123902e+01 3.662123902e+01 8.814257010e+01 8.814257010e+01 1.070763504e+01 1.070763504e+01 8.686928233e+01 8.686928233e+01 1.18 3.471724813e+01 3.471724813e+01 8.379428439e+01 8.379428439e+01 1.021936808e+01 1.021936808e+01 8.295349993e+01 8.295349993e+01 1.20 3.289379137e+01 3.289379137e+01 7.962656336e+01 7.962656336e+01 9.736547197e+00 9.736547197e+00 7.917734636e+01 7.917734636e+01 1.22 3.114740358e+01 3.114740358e+01 7.563251629e+01 7.563251629e+01 9.259997468e+00 9.259997468e+00 7.553671147e+01 7.553671147e+01 1.24 2.947479369e+01 2.947479369e+01 7.180550247e+01 7.180550247e+01 8.790455502e+00 8.790455502e+00 7.202759640e+01 7.202759640e+01 1.26 2.787283434e+01 2.787283434e+01 6.813912250e+01 6.813912250e+01 8.328575576e+00 8.328575576e+00 6.864610691e+01 6.864610691e+01 1.28 2.633855207e+01 2.633855207e+01 6.462720978e+01 6.462720978e+01 7.874935399e+00 7.874935399e+00 6.538844771e+01 6.538844771e+01 1.30 2.486911831e+01 2.486911831e+01 6.126382232e+01 6.126382232e+01 7.430041549e+00 7.430041549e+00 6.225091764e+01 6.225091764e+01 1.32 2.346184082e+01 2.346184082e+01 5.804323489e+01 5.804323489e+01 6.994334579e+00 6.994334579e+00 5.922990559e+01 5.922990559e+01 1.34 2.211415578e+01 2.211415578e+01 5.495993132e+01 5.495993132e+01 6.568193821e+00 6.568193821e+00 5.632188705e+01 5.632188705e+01 1.36 2.082362034e+01 2.082362034e+01 5.200859714e+01 5.200859714e+01 6.151941901e+00 6.151941901e+00 5.352342121e+01 5.352342121e+01 1.38 1.958790569e+01 1.958790569e+01 4.918411253e+01 4.918411253e+01 5.745848990e+00 5.745848990e+00 5.083114844e+01 5.083114844e+01 1.40 1.840479059e+01 1.840479059e+01 4.648154535e+01 4.648154535e+01 5.350136789e+00 5.350136789e+00 4.824178819e+01 4.824178819e+01 1.42 1.727215525e+01 1.727215525e+01 4.389614458e+01 4.389614458e+01 4.964982273e+00 4.964982273e+00 4.575213719e+01 4.575213719e+01 1.44 1.618797571e+01 1.618797571e+01 4.142333388e+01 4.142333388e+01 4.590521210e+00 4.590521210e+00 4.335906781e+01 4.335906781e+01 1.46 1.515031848e+01 1.515031848e+01 3.905870541e+01 3.905870541e+01 4.226851449e+00 4.226851449e+00 4.105952676e+01 4.105952676e+01 1.48 1.415733561e+01 1.415733561e+01 3.679801386e+01 3.679801386e+01 3.874036023e+00 3.874036023e+00 3.885053377e+01 3.885053377e+01 1.50 1.320726003e+01 1.320726003e+01 3.463717067e+01 3.463717067e+01 3.532106041e+00 3.532106041e+00 3.672918052e+01 3.672918052e+01 1.52 1.229840117e+01 1.229840117e+01 3.257223849e+01 3.257223849e+01 3.201063403e+00 3.201063403e+00 3.469262959e+01 3.469262959e+01 1.54 1.142914094e+01 1.142914094e+01 3.059942578e+01 3.059942578e+01 2.880883340e+00 2.880883340e+00 3.273811346e+01 3.273811346e+01 1.56 1.059792985e+01 1.059792985e+01 2.871508163e+01 2.871508163e+01 2.571516797e+00 2.571516797e+00 3.086293366e+01 3.086293366e+01 1.58 9.803283488e+00 9.803283488e+00 2.691569075e+01 2.691569075e+01 2.272892652e+00 2.272892652e+00 2.906445976e+01 2.906445976e+01 1.60 9.043779128e+00 9.043779128e+00 2.519786864e+01 2.519786864e+01 1.984919795e+00 1.984919795e+00 2.734012859e+01 2.734012859e+01 1.62 8.318052616e+00 8.318052616e+00 2.355835690e+01 2.355835690e+01 1.707489072e+00 1.707489072e+00 2.568744326e+01 2.568744326e+01 1.64 7.624795408e+00 7.624795408e+00 2.199401877e+01 2.199401877e+01 1.440475095e+00 1.440475095e+00 2.410397234e+01 2.410397234e+01 1.66 6.962751812e+00 6.962751812e+00 2.050183472e+01 2.050183472e+01 1.183737929e+00 1.183737929e+00 2.258734890e+01 2.258734890e+01 1.68 6.330716391e+00 6.330716391e+00 1.907889830e+01 1.907889830e+01 9.371246720e-01 9.371246720e-01 2.113526967e+01 2.113526967e+01 1.70 5.727531525e+00 5.727531525e+00 1.772241206e+01 1.772241206e+01 7.004709165e-01 7.004709165e-01 1.974549403e+01 1.974549403e+01 1.72 5.152085123e+00 5.152085123e+00 1.642968365e+01 1.642968365e+01 4.736021167e-01 4.736021167e-01 1.841584312e+01 1.841584312e+01 1.74 4.603308471e+00 4.603308471e+00 1.519812204e+01 1.519812204e+01 2.563348556e-01 2.563348556e-01 1.714419882e+01 1.714419882e+01 1.76 4.080174207e+00 4.080174207e+00 1.402523388e+01 1.402523388e+01 4.847802331e-02 4.847802331e-02 1.592850280e+01 1.592850280e+01 1.78 3.581694418e+00 3.581694418e+00 1.290861999e+01 1.290861999e+01 -1.501660904e-01 -1.501660904e-01 1.476675552e+01 1.476675552e+01 1.80 3.106918847e+00 3.106918847e+00 1.184597193e+01 1.184597193e+01 -3.398007829e-01 -3.398007829e-01 1.365701514e+01 1.365701514e+01 1.82 2.654933206e+00 2.654933206e+00 1.083506878e+01 1.083506878e+01 -5.206340016e-01 -5.206340016e-01 1.259739653e+01 1.259739653e+01 1.84 2.224857580e+00 2.224857580e+00 9.873773932e+00 9.873773932e+00 -6.928774767e-01 -6.928774767e-01 1.158607022e+01 1.158607022e+01 1.86 1.815844930e+00 1.815844930e+00 8.960032066e+00 8.960032066e+00 -8.567459205e-01 -8.567459205e-01 1.062126127e+01 1.062126127e+01 1.88 1.427079675e+00 1.427079675e+00 8.091866196e+00 8.091866196e+00 -1.012456290e+00 -1.012456290e+00 9.701248251e+00 9.701248251e+00 1.90 1.057776353e+00 1.057776353e+00 7.267374830e+00 7.267374830e+00 -1.160227104e+00 -1.160227104e+00 8.824362106e+00 8.824362106e+00 1.92 7.071783563e-01 7.071783563e-01 6.484729234e+00 6.484729234e+00 -1.300277825e+00 -1.300277825e+00 7.988985076e+00 7.988985076e+00 1.94 3.745567371e-01 3.745567371e-01 5.742170780e+00 5.742170780e+00 -1.432828277e+00 -1.432828277e+00 7.193549581e+00 7.193549581e+00 1.96 5.920907542e-02 5.920907542e-02 5.038008402e+00 5.038008402e+00 -1.558098127e+00 -1.558098127e+00 6.436537121e+00 6.436537121e+00 1.98 -2.395415931e-01 -2.395415931e-01 4.370616131e+00 4.370616131e+00 -1.676306403e+00 -1.676306403e+00 5.716477160e+00 5.716477160e+00 2.00 -5.223477927e-01 -5.223477927e-01 3.738430715e+00 3.738430715e+00 -1.787671054e+00 -1.787671054e+00 5.031946018e+00 5.031946018e+00 2.02 -7.898385709e-01 -7.898385709e-01 3.139949336e+00 3.139949336e+00 -1.892408555e+00 -1.892408555e+00 4.381565768e+00 4.381565768e+00 2.04 -1.042620413e+00 -1.042620413e+00 2.573727394e+00 2.573727394e+00 -1.990733543e+00 -1.990733543e+00 3.764003128e+00 3.764003128e+00 2.06 -1.281278112e+00 -1.281278112e+00 2.038376372e+00 2.038376372e+00 -2.082858492e+00 -2.082858492e+00 3.177968370e+00 3.177968370e+00 2.08 -1.506375590e+00 -1.506375590e+00 1.532561786e+00 1.532561786e+00 -2.168993417e+00 -2.168993417e+00 2.622214225e+00 2.622214225e+00 2.10 -1.718456691e+00 -1.718456691e+00 1.055001192e+00 1.055001192e+00 -2.249345611e+00 -2.249345611e+00 2.095534806e+00 2.095534806e+00 2.12 -1.918045923e+00 -1.918045923e+00 6.044622789e-01 6.044622789e-01 -2.324119407e+00 -2.324119407e+00 1.596764536e+00 1.596764536e+00 2.14 -2.105649173e+00 -2.105649173e+00 1.797610164e-01 1.797610164e-01 -2.393515969e+00 -2.393515969e+00 1.124777086e+00 1.124777086e+00 2.16 -2.281754387e+00 -2.281754387e+00 -2.202401243e-01 -2.202401243e-01 -2.457733105e+00 -2.457733105e+00 6.784843305e-01 6.784843305e-01 2.18 -2.446832218e+00 -2.446832218e+00 -5.966338873e-01 -5.966338873e-01 -2.516965103e+00 -2.516965103e+00 2.568353118e-01 2.568353118e-01 2.20 -2.601336646e+00 -2.601336646e+00 -9.504698905e-01 -9.504698905e-01 -2.571402590e+00 -2.571402590e+00 -1.411847810e-01 -1.411847810e-01 2.22 -2.745705572e+00 -2.745705572e+00 -1.282756223e+00 -1.282756223e+00 -2.621232408e+00 -2.621232408e+00 -5.165556171e-01 -5.165556171e-01 2.24 -2.880361381e+00 -2.880361381e+00 -1.594460986e+00 -1.594460986e+00 -2.666637509e+00 -2.666637509e+00 -8.702227137e-01 -8.702227137e-01 2.26 -3.005711485e+00 -3.005711485e+00 -1.886513780e+00 -1.886513780e+00 -2.707796867e+00 -2.707796867e+00 -1.203098410e+00 -1.203098410e+00 2.28 -3.122148848e+00 -3.122148848e+00 -2.159807136e+00 -2.159807136e+00 -2.744885403e+00 -2.744885403e+00 -1.516062826e+00 -1.516062826e+00 2.30 -3.230052475e+00 -3.230052475e+00 -2.415197899e+00 -2.415197899e+00 -2.778073932e+00 -2.778073932e+00 -1.809964797e+00 -1.809964797e+00 2.32 -3.329787896e+00 -3.329787896e+00 -2.653508562e+00 -2.653508562e+00 -2.807529110e+00 -2.807529110e+00 -2.085622803e+00 -2.085622803e+00 2.34 -3.421707624e+00 -3.421707624e+00 -2.875528547e+00 -2.875528547e+00 -2.833413407e+00 -2.833413407e+00 -2.343825868e+00 -2.343825868e+00 2.36 -3.506151593e+00 -3.506151593e+00 -3.082015447e+00 -3.082015447e+00 -2.855885079e+00 -2.855885079e+00 -2.585334448e+00 -2.585334448e+00 2.38 -3.583447584e+00 -3.583447584e+00 -3.273696221e+00 -3.273696221e+00 -2.875098162e+00 -2.875098162e+00 -2.810881298e+00 -2.810881298e+00 2.40 -3.653911628e+00 -3.653911628e+00 -3.451268341e+00 -3.451268341e+00 -2.891202464e+00 -2.891202464e+00 -3.021172322e+00 -3.021172322e+00 2.42 -3.717848406e+00 -3.717848406e+00 -3.615400909e+00 -3.615400909e+00 -2.904343573e+00 -2.904343573e+00 -3.216887403e+00 -3.216887403e+00 2.44 -3.775551618e+00 -3.775551618e+00 -3.766735723e+00 -3.766735723e+00 -2.914662870e+00 -2.914662870e+00 -3.398681215e+00 -3.398681215e+00 2.46 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