# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2016--Mendelev-M-I-Underwood-T-L-Ackland-G-J--Ti-1 # implementation = 2016--Mendelev-M-I--Ti-1--LAMMPS--ipr1 # composition = Ti # 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 A1--Cu--fcc A15--beta-W A2--W--bcc A3'--alpha-La--d A3--Mg--hcp A4--C--dc A5--beta-Sn A6--In--bct A7--alpha-As Ah--alpha-Po--sc 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 2.144461202e+06 nan 0.86 nan nan nan nan nan nan nan nan 1.958445731e+06 nan 0.88 nan nan nan nan nan nan nan nan 1.788979460e+06 nan 0.90 nan nan nan nan nan 1.343731728e+06 nan nan 1.634272102e+06 nan 0.92 nan nan nan nan nan 1.220983358e+06 nan nan 1.492770672e+06 nan 0.94 nan nan nan nan nan 1.108511037e+06 nan nan 1.363111640e+06 nan 0.96 nan nan nan nan nan 1.005269212e+06 nan nan 1.244089758e+06 nan 0.98 nan nan nan nan nan 9.103360669e+05 nan nan 1.134638758e+06 nan 1.00 nan nan nan nan nan 8.229000725e+05 nan nan 1.033812716e+06 nan 1.02 nan nan nan 2.295547333e+06 2.295557603e+06 7.422419797e+05 nan nan 9.407733783e+05 1.452402374e+06 1.04 nan 1.336635426e+06 nan 2.132439618e+06 2.132453374e+06 6.677223194e+05 1.364108909e+06 nan 8.547790958e+05 1.337226901e+06 1.06 nan 1.230013462e+06 nan 1.981433175e+06 1.981444205e+06 5.987733539e+05 1.255945892e+06 nan 7.751736360e+05 1.230635618e+06 1.08 nan 1.131176060e+06 nan 1.841430607e+06 1.841433989e+06 5.348843085e+05 1.155689309e+06 nan 7.013755769e+05 1.131840063e+06 1.10 nan 1.039424474e+06 nan 1.711454624e+06 1.711448258e+06 4.755921546e+05 1.062640136e+06 nan 6.328679716e+05 1.040130275e+06 1.12 nan 9.541342480e+05 nan 1.590627654e+06 1.590614059e+06 4.204796955e+05 9.761636613e+05 nan 5.691898709e+05 9.548745791e+05 1.14 nan 8.747491463e+05 nan 1.478159975e+06 1.478145090e+06 3.691738613e+05 8.956867165e+05 nan 5.099303086e+05 8.755127770e+05 1.16 1.373359231e+06 8.007703275e+05 1.214020059e+06 1.373339413e+06 1.373329332e+06 3.213458514e+05 8.206938400e+05 1.261440871e+06 4.547219877e+05 8.015439103e+05 1.18 1.275522803e+06 7.317507085e+05 1.124189238e+06 1.275524748e+06 1.275523381e+06 2.767100130e+05 7.507223742e+05 1.169223653e+06 4.032346139e+05 7.325181237e+05 1.20 1.184118611e+06 6.672854029e+05 1.040261642e+06 1.184140784e+06 1.184149203e+06 2.350161374e+05 6.853552888e+05 1.083075964e+06 3.551679490e+05 6.680322047e+05 1.22 1.098635082e+06 6.070051596e+05 9.617684354e+05 1.098670449e+06 1.098687416e+06 1.960399208e+05 6.242162320e+05 1.002514718e+06 3.102461426e+05 6.077252479e+05 1.24 1.018607673e+06 5.505765527e+05 8.882851221e+05 1.018647538e+06 1.018669707e+06 1.595755700e+05 5.669680609e+05 9.271012560e+05 2.682165747e+05 5.512735280e+05 1.26 9.436144349e+05 4.976994575e+05 8.194290458e+05 9.436492524e+05 9.436714311e+05 1.254630233e+05 5.133092985e+05 8.564354289e+05 2.288492166e+05 4.983845203e+05 1.28 8.732692735e+05 4.481002127e+05 7.548488019e+05 8.732903120e+05 8.733067287e+05 9.688105737e+04 4.629703064e+05 7.901506364e+05 1.919349828e+05 4.487895391e+05 1.30 8.072173663e+05 4.015297466e+05 6.942188357e+05 8.072193041e+05 8.072256185e+05 7.481057342e+04 4.157075699e+05 7.279102483e+05 1.572852496e+05 4.022388975e+05 1.32 7.451342688e+05 3.577629702e+05 6.372389689e+05 7.451163838e+05 7.451110791e+05 5.775525569e+04 3.712975758e+05 6.694068043e+05 1.247704427e+05 3.585014306e+05 1.34 6.867252042e+05 3.165944048e+05 5.836347483e+05 6.866903680e+05 6.866744106e+05 4.456741124e+04 3.295330257e+05 6.143611260e+05 9.741618465e+04 3.173646887e+05 1.36 6.317200366e+05 2.778342198e+05 5.331574928e+05 6.316747531e+05 6.316512594e+05 3.436593681e+04 2.902219492e+05 5.625188013e+05 7.603717044e+04 2.786356909e+05 1.38 5.798699501e+05 2.413082225e+05 4.855805441e+05 5.798240820e+05 5.797976718e+05 2.647338340e+04 2.531877396e+05 5.136484207e+05 5.931903918e+04 2.421415372e+05 1.40 5.309479747e+05 2.068584561e+05 4.406956734e+05 5.309127047e+05 5.308885385e+05 2.036783505e+04 2.182687001e+05 4.675404272e+05 4.624165493e+04 2.077263290e+05 1.42 4.847498198e+05 1.743425614e+05 3.983126855e+05 4.847341891e+05 4.847169612e+05 1.564660654e+04 1.853162318e+05 4.240050751e+05 3.601134294e+04 1.752464357e+05 1.44 4.410932893e+05 1.436299769e+05 3.582576446e+05 4.411003690e+05 4.410933820e+05 1.199823265e+04 1.541941354e+05 3.828700598e+05 2.800968238e+04 1.445697284e+05 1.46 3.998116443e+05 1.151540278e+05 3.203718217e+05 3.998388380e+05 3.998436676e+05 9.181461110e+03 1.248180717e+05 3.439765575e+05 2.175401670e+04 1.160542006e+05 1.48 3.607500662e+05 9.187554974e+04 2.845121341e+05 3.607915242e+05 3.608080091e+05 7.009350871e+03 9.974484806e+04 3.071776406e+05 1.686684002e+04 9.266045493e+04 1.50 3.237653834e+05 7.328192647e+04 2.505509956e+05 3.238137023e+05 3.238400879e+05 5.336985359e+03 7.969349705e+04 2.723373060e+05 1.305249230e+04 7.396153862e+04 1.52 2.887242885e+05 5.842543658e+04 2.183731638e+05 2.887725208e+05 2.888060459e+05 4.051924097e+03 6.365110180e+04 2.393297613e+05 1.007917799e+04 5.900816667e+04 1.54 2.555027444e+05 4.655319268e+04 1.878708664e+05 2.555453097e+05 2.555825347e+05 3.066750714e+03 5.081157129e+04 2.080386189e+05 7.764911705e+03 4.704665238e+04 1.56 2.239860718e+05 3.706562599e+04 1.589420856e+05 2.240185944e+05 2.240555264e+05 2.313471483e+03 4.053297856e+04 1.783556113e+05 5.966706880e+03 3.747780831e+04 1.58 1.940676676e+05 2.948440090e+04 1.314906742e+05 1.940871112e+05 1.941195262e+05 1.739235391e+03 3.230381971e+04 1.501797350e+05 4.572259618e+03 2.982410978e+04 1.60 1.656480303e+05 2.342769013e+04 1.069358684e+05 1.656531790e+05 1.656771123e+05 1.302972652e+03 2.571618540e+04 1.234920221e+05 3.493386194e+03 2.370425573e+04 1.62 1.386349203e+05 1.859061929e+04 8.694471035e+04 1.386263922e+05 1.386386556e+05 9.727871508e+02 2.044441457e+04 1.005967349e+05 2.660819204e+03 1.881353445e+04 1.64 1.136363651e+05 1.472966147e+04 7.067757162e+04 1.136177803e+05 1.136165998e+05 7.239405851e+02 1.622806887e+04 8.193356544e+04 2.020156632e+03 1.490815586e+04 1.66 9.293330223e+04 1.165019095e+04 5.743476317e+04 9.291032092e+04 9.289861768e+04 5.372690853e+02 1.285860034e+04 6.671429824e+04 1.528703172e+03 1.179265687e+04 1.68 7.598626888e+04 9.196537894e+03 4.665049167e+04 7.596301077e+04 7.594492178e+04 3.979501168e+02 1.016880650e+04 5.429993245e+04 1.152992823e+03 9.310209368e+03 1.70 6.210934050e+04 7.243984818e+03 3.786683895e+04 6.208846623e+04 6.206771120e+04 2.945419320e+02 8.024396564e+03 4.417182982e+04 8.668366717e+02 7.334962791e+03 1.72 5.074432408e+04 5.692490757e+03 3.071277309e+04 5.072697748e+04 5.070639897e+04 2.182316615e+02 6.317438891e+03 3.590861846e+04 6.497741238e+02 5.765898599e+03 1.74 4.143589203e+04 4.461767436e+03 2.488694742e+04 4.142216231e+04 4.140366968e+04 1.622450372e+02 4.961150926e+03 2.916735711e+04 4.858476803e+02 4.521820621e+03 1.76 3.381186067e+04 3.487378771e+03 2.014410563e+04 3.380141012e+04 3.378612963e+04 1.213913184e+02 3.885712037e+03 2.366862297e+04 3.626350040e+02 3.537414031e+03 1.78 2.756790725e+04 2.717634328e+03 1.628454766e+04 2.756035430e+04 2.754879073e+04 9.171123571e+01 3.034938648e+03 1.918467269e+04 2.704867859e+02 2.760187865e+03 1.80 2.245513959e+04 2.111083963e+03 1.314560474e+04 2.245018106e+04 2.244236530e+04 7.020173918e+01 2.363616374e+03 1.552981457e+04 2.019244232e+02 2.148002425e+03 1.82 1.826992781e+04 1.634496913e+03 1.059470607e+04 1.826726570e+04 1.826288685e+04 5.460111107e+01 1.835368011e+03 1.255256739e+04 1.511686075e+02 1.667063657e+03 1.84 1.484556134e+04 1.261229938e+03 8.523672668e+03 1.484486393e+04 1.484339839e+04 4.322091992e+01 1.420942133e+03 1.012926657e+04 1.137700863e+02 1.290291608e+03 1.86 1.204544665e+04 9.699219068e+02 6.844104706e+03 1.204635857e+04 1.204718781e+04 3.481422506e+01 1.096848411e+03 8.158871550e+03 8.631872182e+01 9.960074275e+02 1.88 9.757605769e+03 7.434620858e+02 5.483759257e+03 9.759766322e+03 9.762259298e+03 2.847249607e+01 8.442618620e+02 6.558761674e+03 6.621329308e+01 7.668866705e+02 1.90 7.890191735e+03 5.681525046e+02 4.383603966e+03 7.893252256e+03 7.896817969e+03 2.354641548e+01 6.481263731e+02 5.261285557e+03 5.147768935e+01 5.891076999e+02 1.92 6.367825604e+03 4.330488069e+02 3.495404290e+03 6.371448637e+03 6.375566983e+03 1.958429212e+01 4.964181855e+02 4.211000526e+03 4.062599955e+01 4.516644547e+02 1.94 5.128605745e+03 3.294216569e+02 2.779745647e+03 5.132451513e+03 5.136688533e+03 1.628068042e+01 3.795553311e+02 3.362432014e+03 3.254872170e+01 3.458121756e+02 1.96 4.121612312e+03 2.503224599e+02 2.204415953e+03 4.125357707e+03 4.129376327e+03 1.343577705e+01 2.899189239e+02 2.678256130e+03 2.642642762e+01 2.646167931e+02 1.98 3.304850600e+03 1.902387929e+02 1.743085363e+03 3.308241314e+03 3.311812297e+03 1.092429869e+01 2.214654067e+02 2.127847497e+03 2.166206201e+01 2.025909401e+02 2.00 2.643697069e+03 1.448142556e+02 1.374227676e+03 2.646574035e+03 2.649571566e+03 8.673511389e+00 1.694148755e+02 1.686106918e+03 1.782857006e+01 1.554023563e+02 2.02 2.109640076e+03 1.106209029e+02 1.080227523e+03 2.111933128e+03 2.114313189e+03 6.647904463e+00 1.300001895e+02 1.332489177e+03 1.462894841e+01 1.196399621e+02 2.04 1.679228087e+03 8.497411087e+01 8.466867371e+02 1.680938636e+03 1.682715240e+03 4.838034080e+00 1.002633977e+02 1.050198181e+03 1.186515290e+01 9.262559109e+01 2.06 1.333194641e+03 6.578301385e+01 6.618441499e+02 1.334375002e+03 1.335601116e+03 3.250094443e+00 7.788996044e+01 8.255212216e+02 9.413120911e+00 7.226356564e+01 2.08 1.055731820e+03 5.142395826e+01 5.160978046e+02 1.056462001e+03 1.057214037e+03 1.887792396e+00 6.107702108e+01 6.472748705e+02 7.201761711e+00 5.692131044e+01 2.10 8.338860974e+02 4.065111069e+01 4.016272510e+02 8.342556503e+02 8.346213286e+02 7.425914196e-01 4.842812432e+01 5.063495956e+02 5.196938099e+00 4.533484029e+01 2.12 6.570536612e+02 3.251651339e+01 3.120822704e+02 6.571501954e+02 6.572194585e+02 -2.022525903e-01 3.886858193e+01 3.953371302e+02 3.389824337e+00 3.653181479e+01 2.14 5.165626213e+02 2.630241243e+01 2.423231627e+02 5.164658315e+02 5.163243482e+02 -9.673399505e-01 3.157768066e+01 3.082230183e+02 1.788194522e+00 2.976914800e+01 2.16 4.053318465e+02 2.147065759e+01 1.882031988e+02 4.051105311e+02 4.048350415e+02 -1.574828137e+00 2.593464287e+01 2.401338520e+02 4.035873208e-01 2.448482757e+01 2.18 3.175892281e+02 1.762255705e+01 1.463878827e+02 3.172995104e+02 3.169540408e+02 -2.046954085e+00 2.147489402e+01 1.871299115e+02 -7.633599991e-01 2.025976494e+01 2.20 2.486391579e+02 1.446719727e+01 1.142050534e+02 2.483229094e+02 2.479563854e+02 -2.405090402e+00 1.785395153e+01 1.460340779e+02 -1.722204469e+00 1.678780358e+01 2.22 1.946695404e+02 1.179666346e+01 8.952079264e+01 1.943549047e+02 1.940013194e+02 -2.669377862e+00 1.482346522e+01 1.142909097e+02 -2.489272607e+00 1.385088651e+01 2.24 1.525912141e+02 9.467018350e+00 7.063724184e+01 1.522955618e+02 1.519762024e+02 -2.858585339e+00 1.220859297e+01 8.985032187e+01 -3.085240988e+00 1.129777591e+01 2.26 1.199064283e+02 7.383889565e+00 5.620891602e+01 1.196398334e+02 1.193661913e+02 -2.990048907e+00 9.891173632e+00 7.106823308e+01 -3.533223977e+00 9.027415385e+00 2.28 9.460111848e+01 5.490487154e+00 4.517487570e+01 9.436914952e+01 9.414552703e+01 -3.079569926e+00 7.795459951e+00 5.664345810e+01 -3.857248019e+00 6.975927311e+00 2.30 7.505732128e+01 3.757710301e+00 3.670389705e+01 7.486301923e+01 7.468889717e+01 -3.141141840e+00 5.876997728e+00 4.554909382e+01 -4.081109772e+00 5.107522255e+00 2.32 5.997423964e+01 2.175683263e+00 3.014539213e+01 5.981892614e+01 5.969088800e+01 -3.188225268e+00 4.112026279e+00 3.697718487e+01 -4.229283109e+00 3.404587113e+00 2.34 4.831790884e+01 7.488431891e-01 2.499860652e+01 4.820143233e+01 4.811461124e+01 -3.228851935e+00 2.494414525e+00 3.029891678e+01 -4.323812698e+00 1.865886254e+00 2.36 3.927789117e+01 -5.107873876e-01 2.088569819e+01 3.919896673e+01 3.914809128e+01 -3.264493860e+00 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