# 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 = SiTi # 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 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 2.599138845e+03 2.599138845e+03 nan nan 0.68 nan nan nan nan 2.340026515e+03 2.340026515e+03 nan nan 0.70 nan nan nan nan 2.109451899e+03 2.109451899e+03 nan nan 0.72 nan nan nan nan 1.905532242e+03 1.905532242e+03 nan nan 0.74 nan nan nan nan 1.725120483e+03 1.725120483e+03 nan nan 0.76 2.559230653e+03 2.559230653e+03 nan nan 1.564144807e+03 1.564144807e+03 nan nan 0.78 2.329148886e+03 2.329148886e+03 nan nan 1.418049403e+03 1.418049403e+03 nan nan 0.80 2.122022294e+03 2.122022294e+03 nan nan 1.286184085e+03 1.286184085e+03 nan nan 0.82 1.936323358e+03 1.936323358e+03 2.626157654e+03 2.626157654e+03 1.169316317e+03 1.169316317e+03 nan nan 0.84 1.770616539e+03 1.770616539e+03 2.405812083e+03 2.405812083e+03 1.065563799e+03 1.065563799e+03 2.539076415e+03 2.539076415e+03 0.86 1.621894060e+03 1.621894060e+03 2.207659880e+03 2.207659880e+03 9.723110800e+02 9.723110800e+02 2.327479945e+03 2.327479945e+03 0.88 1.487370597e+03 1.487370597e+03 2.027703151e+03 2.027703151e+03 8.887386178e+02 8.887386178e+02 2.136451031e+03 2.136451031e+03 0.90 1.363028312e+03 1.363028312e+03 1.863358244e+03 1.863358244e+03 8.132039290e+02 8.132039290e+02 1.964016733e+03 1.964016733e+03 0.92 1.248370177e+03 1.248370177e+03 1.712903521e+03 1.712903521e+03 7.434232637e+02 7.434232637e+02 1.807362438e+03 1.807362438e+03 0.94 1.144304889e+03 1.144304889e+03 1.575889721e+03 1.575889721e+03 6.791561675e+02 6.791561675e+02 1.664063581e+03 1.664063581e+03 0.96 1.050959590e+03 1.050959590e+03 1.450233924e+03 1.450233924e+03 6.208783484e+02 6.208783484e+02 1.533183309e+03 1.533183309e+03 0.98 9.659682028e+02 9.659682028e+02 1.335068127e+03 1.335068127e+03 5.688178379e+02 5.688178379e+02 1.413197279e+03 1.413197279e+03 1.00 8.885914670e+02 8.885914670e+02 1.229840602e+03 1.229840602e+03 5.216869802e+02 5.216869802e+02 1.303562818e+03 1.303562818e+03 1.02 8.178619306e+02 8.178619306e+02 1.133884112e+03 1.133884112e+03 4.783414497e+02 4.783414497e+02 1.202935603e+03 1.202935603e+03 1.04 7.532155811e+02 7.532155811e+02 1.046682935e+03 1.046682935e+03 4.385709262e+02 4.385709262e+02 1.110533123e+03 1.110533123e+03 1.06 6.930608746e+02 6.930608746e+02 9.667841930e+02 9.667841930e+02 4.022806762e+02 4.022806762e+02 1.025999748e+03 1.025999748e+03 1.08 6.372727208e+02 6.372727208e+02 8.935759494e+02 8.935759494e+02 3.692662723e+02 3.692662723e+02 9.484682825e+02 9.484682825e+02 1.10 5.859468675e+02 5.859468675e+02 8.266417019e+02 8.266417019e+02 3.392944545e+02 3.392944545e+02 8.774080271e+02 8.774080271e+02 1.12 5.394456220e+02 5.394456220e+02 7.652892948e+02 7.652892948e+02 3.118672578e+02 3.118672578e+02 8.120220331e+02 8.120220331e+02 1.14 4.974622330e+02 4.974622330e+02 7.090650308e+02 7.090650308e+02 2.868286161e+02 2.868286161e+02 7.517664719e+02 7.517664719e+02 1.16 4.591027353e+02 4.591027353e+02 6.574149229e+02 6.574149229e+02 2.639349272e+02 2.639349272e+02 6.960377041e+02 6.960377041e+02 1.18 4.238481727e+02 4.238481727e+02 6.094037136e+02 6.094037136e+02 2.424710045e+02 2.424710045e+02 6.443294525e+02 6.443294525e+02 1.20 3.914285016e+02 3.914285016e+02 5.644734726e+02 5.644734726e+02 2.221981121e+02 2.221981121e+02 5.966099263e+02 5.966099263e+02 1.22 3.615252524e+02 3.615252524e+02 5.223556037e+02 5.223556037e+02 2.030902125e+02 2.030902125e+02 5.525824216e+02 5.525824216e+02 1.24 3.341301452e+02 3.341301452e+02 4.833237948e+02 4.833237948e+02 1.855284751e+02 1.855284751e+02 5.114536762e+02 5.114536762e+02 1.26 3.090894187e+02 3.090894187e+02 4.475368433e+02 4.475368433e+02 1.699156655e+02 1.699156655e+02 4.730603611e+02 4.730603611e+02 1.28 2.860066261e+02 2.860066261e+02 4.140430896e+02 4.140430896e+02 1.557127286e+02 1.557127286e+02 4.375366131e+02 4.375366131e+02 1.30 2.646447083e+02 2.646447083e+02 3.822653841e+02 3.822653841e+02 1.426154523e+02 1.426154523e+02 4.050304467e+02 4.050304467e+02 1.32 2.448841209e+02 2.448841209e+02 3.523829528e+02 3.523829528e+02 1.305924523e+02 1.305924523e+02 3.754517071e+02 3.754517071e+02 1.34 2.264051788e+02 2.264051788e+02 3.246666278e+02 3.246666278e+02 1.196073239e+02 1.196073239e+02 3.481446055e+02 3.481446055e+02 1.36 2.085805335e+02 2.085805335e+02 2.994507509e+02 2.994507509e+02 1.096169773e+02 1.096169773e+02 3.227149247e+02 3.227149247e+02 1.38 1.914474286e+02 1.914474286e+02 2.769573385e+02 2.769573385e+02 1.005633476e+02 1.005633476e+02 2.990274064e+02 2.990274064e+02 1.40 1.751310577e+02 1.751310577e+02 2.565352947e+02 2.565352947e+02 9.232013752e+01 9.232013752e+01 2.769666413e+02 2.769666413e+02 1.42 1.598385466e+02 1.598385466e+02 2.377876996e+02 2.377876996e+02 8.477815394e+01 8.477815394e+01 2.564561574e+02 2.564561574e+02 1.44 1.458654214e+02 1.458654214e+02 2.202988912e+02 2.202988912e+02 7.770947445e+01 7.770947445e+01 2.373463048e+02 2.373463048e+02 1.46 1.333536345e+02 1.333536345e+02 2.039656233e+02 2.039656233e+02 7.107267176e+01 7.107267176e+01 2.194626172e+02 2.194626172e+02 1.48 1.218096600e+02 1.218096600e+02 1.887787839e+02 1.887787839e+02 6.488159856e+01 6.488159856e+01 2.027665583e+02 2.027665583e+02 1.50 1.111532381e+02 1.111532381e+02 1.747296827e+02 1.747296827e+02 5.915531662e+01 5.915531662e+01 1.873048773e+02 1.873048773e+02 1.52 1.013833039e+02 1.013833039e+02 1.617723697e+02 1.617723697e+02 5.391032774e+01 5.391032774e+01 1.731097068e+02 1.731097068e+02 1.54 9.249713367e+01 9.249713367e+01 1.498151237e+02 1.498151237e+02 4.914533867e+01 4.914533867e+01 1.601458071e+02 1.601458071e+02 1.56 8.448389163e+01 8.448389163e+01 1.386693377e+02 1.386693377e+02 4.475618615e+01 4.475618615e+01 1.481904979e+02 1.481904979e+02 1.58 7.731581797e+01 7.731581797e+01 1.281279248e+02 1.281279248e+02 4.064736544e+01 4.064736544e+01 1.370983604e+02 1.370983604e+02 1.60 7.089338123e+01 7.089338123e+01 1.181731071e+02 1.181731071e+02 3.680863244e+01 3.680863244e+01 1.267510753e+02 1.267510753e+02 1.62 6.495207894e+01 6.495207894e+01 1.087905036e+02 1.087905036e+02 3.323001594e+01 3.323001594e+01 1.171154581e+02 1.171154581e+02 1.64 5.940746186e+01 5.940746186e+01 9.992962435e+01 9.992962435e+01 2.990010804e+01 2.990010804e+01 1.081395940e+02 1.081395940e+02 1.66 5.417206403e+01 5.417206403e+01 9.148731872e+01 9.148731872e+01 2.680668157e+01 2.680668157e+01 9.968886649e+01 9.968886649e+01 1.68 4.923698548e+01 4.923698548e+01 8.346193765e+01 8.346193765e+01 2.393742713e+01 2.393742713e+01 9.170963833e+01 9.170963833e+01 1.70 4.461076782e+01 4.461076782e+01 7.587124604e+01 7.587124604e+01 2.127706547e+01 2.127706547e+01 8.415559010e+01 8.415559010e+01 1.72 4.029887031e+01 4.029887031e+01 6.874064387e+01 6.874064387e+01 1.881121779e+01 1.881121779e+01 7.706186908e+01 7.706186908e+01 1.74 3.628833229e+01 3.628833229e+01 6.211426919e+01 6.211426919e+01 1.653282824e+01 1.653282824e+01 7.042001709e+01 7.042001709e+01 1.76 3.259239015e+01 3.259239015e+01 5.603926230e+01 5.603926230e+01 1.443653660e+01 1.443653660e+01 6.425352307e+01 6.425352307e+01 1.78 2.921252240e+01 2.921252240e+01 5.054661947e+01 5.054661947e+01 1.251825191e+01 1.251825191e+01 5.857360445e+01 5.857360445e+01 1.80 2.608277676e+01 2.608277676e+01 4.555880609e+01 4.555880609e+01 1.077434767e+01 1.077434767e+01 5.328497502e+01 5.328497502e+01 1.82 2.317030195e+01 2.317030195e+01 4.104212884e+01 4.104212884e+01 9.200544909e+00 9.200544909e+00 4.834133610e+01 4.834133610e+01 1.84 2.046578844e+01 2.046578844e+01 3.699239859e+01 3.699239859e+01 7.790728443e+00 7.790728443e+00 4.373349554e+01 4.373349554e+01 1.86 1.796000619e+01 1.796000619e+01 3.339065990e+01 3.339065990e+01 6.535226403e+00 6.535226403e+00 3.945304114e+01 3.945304114e+01 1.88 1.564398128e+01 1.564398128e+01 3.010556794e+01 3.010556794e+01 5.394574665e+00 5.394574665e+00 3.549192740e+01 3.549192740e+01 1.90 1.350913541e+01 1.350913541e+01 2.706602479e+01 2.706602479e+01 4.346749593e+00 4.346749593e+00 3.183850669e+01 3.183850669e+01 1.92 1.154735309e+01 1.154735309e+01 2.425634602e+01 2.425634602e+01 3.385297185e+00 3.385297185e+00 2.845127989e+01 2.845127989e+01 1.94 9.750949721e+00 9.750949721e+00 2.166126568e+01 2.166126568e+01 2.504189956e+00 2.504189956e+00 2.528434774e+01 2.528434774e+01 1.96 8.110005208e+00 8.110005208e+00 1.926103680e+01 1.926103680e+01 1.697799091e+00 1.697799091e+00 2.233972283e+01 2.233972283e+01 1.98 6.614212135e+00 6.614212135e+00 1.703567059e+01 1.703567059e+01 9.608684218e-01 9.608684218e-01 1.962437986e+01 1.962437986e+01 2.00 5.257098094e+00 5.257098094e+00 1.496395520e+01 1.496395520e+01 2.873113693e-01 2.873113693e-01 1.715261265e+01 1.715261265e+01 2.02 4.031792641e+00 4.031792641e+00 1.297705885e+01 1.297705885e+01 -3.311702867e-01 -3.311702867e-01 1.490368040e+01 1.490368040e+01 2.04 2.930777122e+00 2.930777122e+00 1.106194066e+01 1.106194066e+01 -8.880628319e-01 -8.880628319e-01 1.284771767e+01 1.284771767e+01 2.06 1.943864840e+00 1.943864840e+00 9.229631032e+00 9.229631032e+00 -1.374256843e+00 -1.374256843e+00 1.099859250e+01 1.099859250e+01 2.08 1.045162726e+00 1.045162726e+00 7.492542400e+00 7.492542400e+00 -1.782926317e+00 -1.782926317e+00 9.359054889e+00 9.359054889e+00 2.10 2.242758117e-01 2.242758117e-01 5.864367202e+00 5.864367202e+00 -2.113442750e+00 -2.113442750e+00 7.869742853e+00 7.869742853e+00 2.12 -5.242039350e-01 -5.242039350e-01 4.362757013e+00 4.362757013e+00 -2.375620953e+00 -2.375620953e+00 6.496582033e+00 6.496582033e+00 2.14 -1.205336113e+00 -1.205336113e+00 3.011568721e+00 3.011568721e+00 -2.592070112e+00 -2.592070112e+00 5.232737478e+00 5.232737478e+00 2.16 -1.823853676e+00 -1.823853676e+00 1.837148714e+00 1.837148714e+00 -2.793676501e+00 -2.793676501e+00 4.071535097e+00 4.071535097e+00 2.18 -2.384183372e+00 -2.384183372e+00 8.498600077e-01 8.498600077e-01 -3.002605226e+00 -3.002605226e+00 3.006482534e+00 3.006482534e+00 2.20 -2.890464917e+00 -2.890464917e+00 -2.679049269e-02 -2.679049269e-02 -3.189768580e+00 -3.189768580e+00 2.031294071e+00 2.031294071e+00 2.22 -3.346568984e+00 -3.346568984e+00 -8.232331263e-01 -8.232331263e-01 -3.346615697e+00 -3.346615697e+00 1.139125297e+00 1.139125297e+00 2.24 -3.756114074e+00 -3.756114074e+00 -1.544708050e+00 -1.544708050e+00 -3.477669976e+00 -3.477669976e+00 3.093095277e-01 3.093095277e-01 2.26 -4.122482348e+00 -4.122482348e+00 -2.196501472e+00 -2.196501472e+00 -3.587616784e+00 -3.587616784e+00 -4.671166988e-01 -4.671166988e-01 2.28 -4.448834475e+00 -4.448834475e+00 -2.783864956e+00 -2.783864956e+00 -3.681117025e+00 -3.681117025e+00 -1.191085726e+00 -1.191085726e+00 2.30 -4.738181690e+00 -4.738181690e+00 -3.311924484e+00 -3.311924484e+00 -3.762583051e+00 -3.762583051e+00 -1.864581856e+00 -1.864581856e+00 2.32 -4.999686255e+00 -4.999686255e+00 -3.785588611e+00 -3.785588611e+00 -3.835937105e+00 -3.835937105e+00 -2.486515895e+00 -2.486515895e+00 2.34 -5.235178702e+00 -5.235178702e+00 -4.209466033e+00 -4.209466033e+00 -3.904382918e+00 -3.904382918e+00 -3.054530579e+00 -3.054530579e+00 2.36 -5.438534857e+00 -5.438534857e+00 -4.587802542e+00 -4.587802542e+00 -3.970227602e+00 -3.970227602e+00 -3.565751516e+00 -3.565751516e+00 2.38 -5.603617407e+00 -5.603617407e+00 -4.924448583e+00 -4.924448583e+00 -4.034746822e+00 -4.034746822e+00 -4.017313364e+00 -4.017313364e+00 2.40 -5.725664925e+00 -5.725664925e+00 -5.223355927e+00 -5.223355927e+00 -4.091521371e+00 -4.091521371e+00 -4.407789787e+00 -4.407789787e+00 2.42 -5.802876946e+00 -5.802876946e+00 -5.487706985e+00 -5.487706985e+00 -4.136319867e+00 -4.136319867e+00 -4.740892514e+00 -4.740892514e+00 2.44 -5.838131276e+00 -5.838131276e+00 -5.720004368e+00 -5.720004368e+00 -4.170094641e+00 -4.170094641e+00 -5.031287207e+00 -5.031287207e+00 2.46 -5.840264913e+00 -5.840264913e+00 -5.922591559e+00 -5.922591559e+00 -4.193735235e+00 -4.193735235e+00 -5.290568334e+00 -5.290568334e+00 2.48 -5.823496974e+00 -5.823496974e+00 -6.097662520e+00 -6.097662520e+00 -4.208072250e+00 -4.208072250e+00 -5.519886196e+00 -5.519886196e+00 2.50 -5.803390741e+00 -5.803390741e+00 -6.247270718e+00 -6.247270718e+00 -4.213880985e+00 -4.213880985e+00 -5.720375261e+00 -5.720375261e+00 2.52 -5.787003869e+00 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