# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Al-Ti # implementation = 2016--Kim-Y-K--Al-Ti--LAMMPS--ipr1 # composition = AlTi3 # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 5.338298625e+02 nan nan 0.90 5.005299617e+02 nan nan 0.92 4.691981804e+02 nan nan 0.94 4.397213511e+02 nan nan 0.96 4.119927121e+02 5.496520438e+02 nan 0.98 3.859115478e+02 5.172544776e+02 5.164230093e+02 1.00 3.613828489e+02 4.866800503e+02 4.873781682e+02 1.02 3.383169915e+02 4.578282641e+02 4.599243169e+02 1.04 3.166294350e+02 4.306041008e+02 4.339731679e+02 1.06 2.962404364e+02 4.049177248e+02 4.094412447e+02 1.08 2.770747812e+02 3.806842033e+02 3.862496878e+02 1.10 2.590615286e+02 3.578232397e+02 3.643240557e+02 1.12 2.421337718e+02 3.362589233e+02 3.435941207e+02 1.14 2.262284113e+02 3.159194912e+02 3.239936635e+02 1.16 2.112859410e+02 2.967371033e+02 3.054602676e+02 1.18 1.972502459e+02 2.786476297e+02 2.879351152e+02 1.20 1.840684119e+02 2.615904496e+02 2.713627873e+02 1.22 1.716905454e+02 2.455082603e+02 2.556910690e+02 1.24 1.600696034e+02 2.303468976e+02 2.408707614e+02 1.26 1.491612329e+02 2.160551647e+02 2.268555009e+02 1.28 1.389236195e+02 2.025846718e+02 2.136015874e+02 1.30 1.293173444e+02 1.898896826e+02 2.010678201e+02 1.32 1.203052489e+02 1.779269707e+02 1.892153437e+02 1.34 1.118523071e+02 1.666556827e+02 1.780075027e+02 1.36 1.039255055e+02 1.560372091e+02 1.674097051e+02 1.38 9.649372914e+01 1.460350625e+02 1.573892944e+02 1.40 8.952765439e+01 1.366147613e+02 1.479154304e+02 1.42 8.299964740e+01 1.277437213e+02 1.389589778e+02 1.44 7.688366852e+01 1.193911515e+02 1.304924022e+02 1.46 7.115518189e+01 1.115279570e+02 1.224896736e+02 1.48 6.579107021e+01 1.041266458e+02 1.149261764e+02 1.50 6.076955417e+01 9.716124202e+01 1.077786251e+02 1.52 5.607011647e+01 9.060720264e+01 1.010249866e+02 1.54 5.167343004e+01 8.444133948e+01 9.464440730e+01 1.56 4.756129034e+01 7.864174513e+01 8.861714515e+01 1.58 4.371655143e+01 7.318772295e+01 8.292450624e+01 1.60 4.012306563e+01 6.805972088e+01 7.754878574e+01 1.62 3.676562656e+01 6.323926879e+01 7.247321251e+01 1.64 3.362991540e+01 5.870891935e+01 6.768189739e+01 1.66 3.070245020e+01 5.445219198e+01 6.315978468e+01 1.68 2.797053796e+01 5.045351991e+01 5.889260669e+01 1.70 2.542222950e+01 4.669820012e+01 5.486684104e+01 1.72 2.304627680e+01 4.317234601e+01 5.106967061e+01 1.74 2.083209283e+01 3.986284260e+01 4.748894586e+01 1.76 1.876971355e+01 3.675730420e+01 4.411314932e+01 1.78 1.684976216e+01 3.384403441e+01 4.093136219e+01 1.80 1.506341525e+01 3.111198821e+01 3.793323281e+01 1.82 1.340237102e+01 2.855073626e+01 3.510894700e+01 1.84 1.185881914e+01 2.615043096e+01 3.244919999e+01 1.86 1.042541244e+01 2.390177456e+01 2.994516987e+01 1.88 9.095240137e+00 2.179598882e+01 2.758849259e+01 1.90 7.861802603e+00 1.982478650e+01 2.537123827e+01 1.92 6.718987590e+00 1.798034423e+01 2.328588875e+01 1.94 5.661047767e+00 1.625527704e+01 2.132531644e+01 1.96 4.682579553e+00 1.464261415e+01 1.948276417e+01 1.98 3.778503164e+00 1.313577611e+01 1.775182616e+01 2.00 2.944043788e+00 1.172855323e+01 1.612643005e+01 2.02 2.174713837e+00 1.041508519e+01 1.460081974e+01 2.04 1.466296209e+00 9.189841690e+00 1.316953924e+01 2.06 8.148285090e-01 8.047604242e+00 1.182741725e+01 2.08 2.165881791e-01 6.983448916e+00 1.056955264e+01 2.10 -3.319215279e-01 5.992730045e+00 9.391300556e+00 2.12 -8.339847718e-01 5.071064822e+00 8.288259388e+00 2.14 -1.292685585e+00 4.214318737e+00 7.256258256e+00 2.16 -1.710919615e+00 3.418591806e+00 6.291345221e+00 2.18 -2.091405200e+00 2.680205575e+00 5.389776069e+00 2.20 -2.436693801e+00 1.995690821e+00 4.548003677e+00 2.22 -2.749179837e+00 1.361775934e+00 3.762667910e+00 2.24 -3.031109949e+00 7.753759357e-01 3.030586029e+00 2.26 -3.284591733e+00 2.335820983e-01 2.348743588e+00 2.28 -3.511601969e+00 -2.663478590e-01 1.714285796e+00 2.30 -3.713994373e+00 -7.269990360e-01 1.124509316e+00 2.32 -3.893506902e+00 -1.150808114e+00 5.768544763e-01 2.34 -4.051768629e+00 -1.540071630e+00 6.889787142e-02 2.36 -4.190306232e+00 -1.896953799e+00 -4.016546538e-01 2.38 -4.310550097e+00 -2.223493901e+00 -8.369746672e-01 2.40 -4.413840068e+00 -2.521613264e+00 -1.239117474e+00 2.42 -4.501430865e+00 -2.793121864e+00 -1.610028125e+00 2.44 -4.574497184e+00 -3.039724554e+00 -1.951547121e+00 2.46 -4.634138501e+00 -3.263026960e+00 -2.265415819e+00 2.48 -4.681383599e+00 -3.464541041e+00 -2.553281575e+00 2.50 -4.717194822e+00 -3.645690346e+00 -2.816702616e+00 2.52 -4.742472090e+00 -3.807814983e+00 -3.057152674e+00 2.54 -4.758056673e+00 -3.952176310e+00 -3.276025378e+00 2.56 -4.764734744e+00 -4.079961367e+00 -3.474638424e+00 2.58 -4.763240728e+00 -4.192287065e+00 -3.654237536e+00 2.60 -4.754260448e+00 -4.290204138e+00 -3.816000216e+00 2.62 -4.738434091e+00 -4.374700883e+00 -3.961039318e+00 2.64 -4.716358998e+00 -4.446706686e+00 -4.090406426e+00 2.66 -4.688592288e+00 -4.507095360e+00 -4.205095065e+00 2.68 -4.655653327e+00 -4.556688286e+00 -4.306043747e+00 2.70 -4.618026054e+00 -4.596257395e+00 -4.394138864e+00 2.72 -4.576162093e+00 -4.626527969e+00 -4.470217428e+00 2.74 -4.530725079e+00 -4.648181299e+00 -4.535069677e+00 2.76 -4.483200516e+00 -4.661857188e+00 -4.589441538e+00 2.78 -4.431865259e+00 -4.668156314e+00 -4.634036974e+00 2.80 -4.376872752e+00 -4.667642465e+00 -4.669520200e+00 2.82 -4.319468383e+00 -4.660844652e+00 -4.696517799e+00 2.84 -4.259942463e+00 -4.648259094e+00 -4.715620712e+00 2.86 -4.198564128e+00 -4.630351105e+00 -4.727386139e+00 2.88 -4.135582685e+00 -4.607556861e+00 -4.732339333e+00 2.90 -4.071228865e+00 -4.580285098e+00 -4.730975309e+00 2.92 -4.005716005e+00 -4.548918771e+00 -4.723760461e+00 2.94 -3.939241159e+00 -4.513816309e+00 -4.711134091e+00 2.96 -3.871986141e+00 -4.475312903e+00 -4.693509866e+00 2.98 -3.804118505e+00 -4.433722634e+00 -4.671277198e+00 3.00 -3.735792467e+00 -4.389338977e+00 -4.644802546e+00 3.02 -3.667149768e+00 -4.342436208e+00 -4.614430659e+00 3.04 -3.598320492e+00 -4.293270527e+00 -4.580485750e+00 3.06 -3.529423820e+00 -4.242081110e+00 -4.543272607e+00 3.08 -3.460568757e+00 -4.189091109e+00 -4.503077650e+00 3.10 -3.391854794e+00 -4.134508590e+00 -4.460169933e+00 3.12 -3.323372549e+00 -4.078527421e+00 -4.414802087e+00 3.14 -3.255204353e+00 -4.021328111e+00 -4.367211222e+00 3.16 -3.187424811e+00 -3.963078598e+00 -4.317619778e+00 3.18 -3.120101317e+00 -3.903934992e+00 -4.266236330e+00 3.20 -3.053294553e+00 -3.844042285e+00 -4.213256352e+00 3.22 -2.987058941e+00 -3.783535003e+00 -4.158862943e+00 3.24 -2.921443074e+00 -3.722537842e+00 -4.103227511e+00 3.26 -2.856490126e+00 -3.661166250e+00 -4.046510425e+00 3.28 -2.792238223e+00 -3.599526986e+00 -3.988861627e+00 3.30 -2.728720802e+00 -3.537718643e+00 -3.930421217e+00 3.32 -2.665966945e+00 -3.475832144e+00 -3.871320004e+00 3.34 -2.604001687e+00 -3.413951207e+00 -3.811920302e+00 3.36 -2.542846313e+00 -3.352152780e+00 -3.756919544e+00 3.38 -2.482518626e+00 -3.290507463e+00 -3.715142241e+00 3.40 -2.423033209e+00 -3.229079891e+00 -3.665848969e+00 3.42 -2.364401664e+00 -3.167929102e+00 -3.604122160e+00 3.44 -2.306632836e+00 -3.107108890e+00 -3.542381093e+00 3.46 -2.249733024e+00 -3.046668122e+00 -3.480703847e+00 3.48 -2.193706183e+00 -2.986651052e+00 -3.419162717e+00 3.50 -2.138554102e+00 -2.927097607e+00 -3.357824552e+00 3.52 -2.084276588e+00 -2.868043662e+00 -3.296751074e+00 3.54 -2.030871619e+00 -2.809521295e+00 -3.235999175e+00 3.56 -1.978335505e+00 -2.751559029e+00 -3.175621205e+00 3.58 -1.926663028e+00 -2.694182063e+00 -3.115665239e+00 3.60 -1.875847578e+00 -2.637412482e+00 -3.056175333e+00 3.62 -1.825881283e+00 -2.581269463e+00 -2.997191764e+00 3.64 -1.776755123e+00 -2.525769463e+00 -2.938751256e+00 3.66 -1.728459051e+00 -2.470926401e+00 -2.880887199e+00 3.68 -1.680982093e+00 -2.416751825e+00 -2.823629849e+00 3.70 -1.634312456e+00 -2.363255074e+00 -2.767006523e+00 3.72 -1.588437619e+00 -2.310443425e+00 -2.711041779e+00 3.74 -1.543344430e+00 -2.258322241e+00 -2.655757589e+00 3.76 -1.499019190e+00 -2.206895101e+00 -2.601173501e+00 3.78 -1.455447740e+00 -2.156163928e+00 -2.547306792e+00 3.80 -1.412615541e+00 -2.106129112e+00 -2.494172615e+00 3.82 -1.370507755e+00 -2.056789623e+00 -2.441784131e+00 3.84 -1.329109322e+00 -2.008143119e+00 -2.390152644e+00 3.86 -1.288607232e+00 -1.960186052e+00 -2.339287721e+00 3.88 -1.250886270e+00 -1.912913766e+00 -2.289197305e+00 3.90 -1.173799969e+00 -1.866320592e+00 -2.239887826e+00 3.92 -8.075671878e-01 -1.820399943e+00 -2.191364305e+00 3.94 -7.822598407e-01 -1.775144399e+00 -2.143630446e+00 3.96 -7.576044790e-01 -1.730545791e+00 -2.096688732e+00 3.98 -7.335880492e-01 -1.686595295e+00 -2.050540509e+00 4.00 -7.101975571e-01 -1.643283501e+00 -2.005186066e+00 4.02 -6.874200844e-01 -1.600600506e+00 -1.960624716e+00 4.04 -6.652428026e-01 -1.558535988e+00 -1.916854864e+00 4.06 -6.436529873e-01 -1.517079288e+00 -1.873874073e+00 4.08 -6.226380295e-01 -1.476215925e+00 -1.831679136e+00 4.10 -6.021854466e-01 -1.435594245e+00 -1.790266127e+00 4.12 -5.822828929e-01 -1.391708372e+00 -1.749630465e+00 4.14 -5.629181675e-01 -1.324792300e+00 -1.709766962e+00 4.16 -5.440792227e-01 -1.247000529e+00 -1.670669879e+00 4.18 -5.257541711e-01 -1.208548019e+00 -1.632332965e+00 4.20 -5.079312918e-01 -1.170542259e+00 -1.594749511e+00 4.22 -4.908843953e-01 -1.132994136e+00 -1.557912383e+00 4.24 -4.806821191e-01 -1.095916463e+00 -1.521814067e+00 4.26 -4.864801197e-01 -1.059324024e+00 -1.486446705e+00 4.28 -4.287902931e-01 -1.023233579e+00 -1.451802126e+00 4.30 -2.944283217e-01 -9.876638310e-01 -1.417871883e+00 4.32 -2.879668159e-01 -9.526353497e-01 -1.384647280e+00 4.34 -2.816398703e-01 -9.181704477e-01 -1.352119402e+00 4.36 -2.754456482e-01 -8.842930083e-01 -1.320279142e+00 4.38 -2.693822981e-01 -8.510282626e-01 -1.289117225e+00 4.40 -2.634479562e-01 -8.184025154e-01 -1.258624232e+00 4.42 -2.576407493e-01 -7.864428237e-01 -1.228790623e+00 4.44 -2.519587970e-01 -7.551766289e-01 -1.199606753e+00 4.46 -2.464002141e-01 -7.246313511e-01 -1.171062899e+00 4.48 -2.409631130e-01 -6.948339512e-01 -1.143149269e+00 4.50 -2.356456056e-01 -6.658104702e-01 -1.115856026e+00 4.52 -2.304458050e-01 -6.375855586e-01 -1.089173298e+00 4.54 -2.253618278e-01 -6.101820054e-01 -1.063091196e+00 4.56 -2.203917953e-01 -5.836202821e-01 -1.037599827e+00 4.58 -2.155338354e-01 -5.579181136e-01 -1.012689304e+00 4.60 -2.107860839e-01 -5.330900900e-01 -9.883497606e-01 4.62 -2.061466859e-01 -5.091473306e-01 -9.645713608e-01 4.64 -2.016137972e-01 -4.860972122e-01 -9.413443082e-01 4.66 -1.971855853e-01 -4.639431684e-01 -9.186588560e-01 4.68 -1.928602306e-01 -4.426845685e-01 -8.965053153e-01 4.70 -1.886359271e-01 -4.223166782e-01 -8.748740634e-01 4.72 -1.840611379e-01 -4.022968715e-01 -8.529059286e-01 4.74 -1.734899638e-01 -3.761511607e-01 -8.194826271e-01 4.76 -1.427049367e-01 -3.249922895e-01 -7.351460653e-01 4.78 -7.559157372e-02 -2.026852376e-01 -4.808182201e-01 4.80 -1.518068244e-22 -4.701411940e-22 -3.874584843e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00