# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Ko-W-S-Jeon-J-B--Pd-Ti # implementation = 2018--Ko-W-S--Pd-Ti--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 2026-08-31 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 2.392279487e+02 nan nan nan nan 0.74 nan nan nan nan nan 2.237510241e+02 nan nan 3.097419284e+02 nan 0.76 nan nan nan nan nan 2.092579223e+02 nan nan 2.906888725e+02 nan 0.78 nan nan nan nan nan 1.956862676e+02 nan nan 2.727447157e+02 nan 0.80 nan nan nan nan nan 1.829776292e+02 nan nan 2.558462144e+02 nan 0.82 nan 2.813344959e+02 nan nan nan 1.710772703e+02 nan nan 2.399337118e+02 3.238645524e+02 0.84 nan 2.668557726e+02 nan nan nan 1.599339138e+02 2.878835958e+02 nan 2.249509327e+02 3.055171224e+02 0.86 nan 2.530568721e+02 nan nan nan 1.494995240e+02 2.723535512e+02 nan 2.108447917e+02 2.881514172e+02 0.88 nan 2.399073717e+02 nan nan nan 1.397291009e+02 2.576000709e+02 nan 1.975652113e+02 2.717159902e+02 0.90 nan 2.273781843e+02 2.836127259e+02 nan nan 1.305804894e+02 2.435856762e+02 nan 1.850649517e+02 2.561620765e+02 0.92 2.972208758e+02 2.154414980e+02 2.700326610e+02 2.972375492e+02 2.972548853e+02 1.220142000e+02 2.302746696e+02 2.836803991e+02 1.732994499e+02 2.414434517e+02 0.94 2.830851288e+02 2.040707191e+02 2.570471737e+02 2.831015049e+02 2.831184843e+02 1.139932408e+02 2.176330497e+02 2.699007410e+02 1.622266679e+02 2.275162994e+02 0.96 2.695692296e+02 1.932404177e+02 2.446313788e+02 2.695852614e+02 2.696018419e+02 1.064829606e+02 2.056284298e+02 2.567365626e+02 1.518069501e+02 2.143390849e+02 0.98 2.566469683e+02 1.829262766e+02 2.327614138e+02 2.566626130e+02 2.566787564e+02 9.945090191e+01 1.942299617e+02 2.441614026e+02 1.420028884e+02 2.018724364e+02 1.00 2.442932314e+02 1.731050424e+02 2.214143964e+02 2.443084504e+02 2.443241222e+02 9.286666311e+01 1.834082628e+02 2.321499233e+02 1.327791954e+02 1.900790321e+02 1.02 2.324839551e+02 1.637544787e+02 2.105683830e+02 2.324987137e+02 2.325138829e+02 8.670176934e+01 1.731353464e+02 2.206778616e+02 1.241025839e+02 1.789234936e+02 1.04 2.211960805e+02 1.548533219e+02 2.002023304e+02 2.212103477e+02 2.212249869e+02 8.092955156e+01 1.633845559e+02 2.097219828e+02 1.159416548e+02 1.683722844e+02 1.06 2.104075112e+02 1.463812392e+02 1.902960585e+02 2.104212598e+02 2.104353450e+02 7.552503313e+01 1.541305022e+02 1.992600372e+02 1.082667896e+02 1.583936144e+02 1.08 2.000970732e+02 1.383187878e+02 1.808302146e+02 2.001102792e+02 2.001237894e+02 7.046482353e+01 1.453490039e+02 1.892707175e+02 1.010500502e+02 1.489573489e+02 1.10 1.902444754e+02 1.306473764e+02 1.717862400e+02 1.902571181e+02 1.902700356e+02 6.572701868e+01 1.370170302e+02 1.797336193e+02 9.426508392e+01 1.400349228e+02 1.12 1.808302731e+02 1.233492289e+02 1.631463371e+02 1.808423351e+02 1.808546448e+02 6.129110745e+01 1.291126470e+02 1.706292022e+02 8.788703384e+01 1.315992588e+02 1.14 1.718358327e+02 1.164073485e+02 1.548934385e+02 1.718472994e+02 1.718589891e+02 5.713788401e+01 1.216149650e+02 1.619387538e+02 8.189245433e+01 1.236246903e+02 1.16 1.632432976e+02 1.098054845e+02 1.470111773e+02 1.632541572e+02 1.632652171e+02 5.324936565e+01 1.145040910e+02 1.536443541e+02 7.625923133e+01 1.160868877e+02 1.18 1.550355558e+02 1.035281000e+02 1.394838587e+02 1.550457991e+02 1.550562221e+02 4.960871559e+01 1.077610804e+02 1.457288427e+02 7.096650707e+01 1.089627897e+02 1.20 1.471962093e+02 9.756034127e+01 1.322964325e+02 1.472058295e+02 1.472156106e+02 4.620017071e+01 1.013678929e+02 1.381757861e+02 6.599460905e+01 1.022305367e+02 1.22 1.397095440e+02 9.188800798e+01 1.254344672e+02 1.397185366e+02 1.397276732e+02 4.300897367e+01 9.530734999e+01 1.309694476e+02 6.132498311e+01 9.586940892e+01 1.24 1.325605015e+02 8.649752533e+01 1.188841245e+02 1.325688643e+02 1.325773554e+02 4.002130928e+01 8.956309409e+01 1.240947576e+02 5.694013015e+01 8.985976685e+01 1.26 1.257346518e+02 8.137591695e+01 1.126321356e+02 1.257423845e+02 1.257502314e+02 3.722424480e+01 8.411955012e+01 1.175372857e+02 5.282354652e+01 8.418299540e+01 1.28 1.192181676e+02 7.651077912e+01 1.066657781e+02 1.192252716e+02 1.192324772e+02 3.460567398e+01 7.896188853e+01 1.112832135e+02 4.895966769e+01 7.882145056e+01 1.30 1.129977985e+02 7.189025611e+01 1.009728535e+02 1.130042772e+02 1.130108459e+02 3.215426452e+01 7.407599016e+01 1.053193095e+02 4.533381522e+01 7.375840903e+01 1.32 1.070608480e+02 6.750301648e+01 9.554166650e+01 1.070667063e+02 1.070726441e+02 2.985940886e+01 6.944841274e+01 9.963290369e+01 4.193214654e+01 6.897802040e+01 1.34 1.013951499e+02 6.333823048e+01 9.036100405e+01 1.014003943e+02 1.014057086e+02 2.771117801e+01 6.506635896e+01 9.421186428e+01 3.874160775e+01 6.446526179e+01 1.36 9.598904679e+01 5.938554841e+01 8.542011618e+01 9.599368485e+01 9.599838429e+01 2.570027825e+01 6.091764604e+01 8.904457509e+01 3.574988899e+01 6.020589489e+01 1.38 9.083136854e+01 5.563507985e+01 8.070869711e+01 9.083540927e+01 9.083950366e+01 2.381801059e+01 5.699067666e+01 8.411991379e+01 3.294538227e+01 5.618642523e+01 1.40 8.591141243e+01 5.207737382e+01 7.621686721e+01 8.591486593e+01 8.591836613e+01 2.205623271e+01 5.327441137e+01 7.942723114e+01 3.031714184e+01 5.239406348e+01 1.42 8.121892369e+01 4.870339981e+01 7.193515574e+01 8.122180107e+01 8.122471891e+01 2.040732331e+01 4.975834214e+01 7.495633110e+01 2.785484665e+01 4.881668887e+01 1.44 7.674407695e+01 4.550452952e+01 6.785448426e+01 7.674639023e+01 7.674873838e+01 1.886414875e+01 4.643246729e+01 7.069745181e+01 2.554876500e+01 4.544281446e+01 1.46 7.247745843e+01 4.247251952e+01 6.396615070e+01 7.247922048e+01 7.248101238e+01 1.742003310e+01 4.328726747e+01 6.664124728e+01 2.338972118e+01 4.226155417e+01 1.48 6.841004894e+01 3.959949454e+01 6.026181409e+01 6.841127335e+01 6.841252313e+01 1.606872392e+01 4.031368288e+01 6.277876992e+01 2.136906395e+01 3.926259157e+01 1.50 6.453320752e+01 3.687793150e+01 5.673347988e+01 6.453390851e+01 6.453463089e+01 1.480437052e+01 3.750309145e+01 5.910145378e+01 1.947863689e+01 3.643615030e+01 1.52 6.083865574e+01 3.430064427e+01 5.337348589e+01 6.083884811e+01 6.083905833e+01 1.362149680e+01 3.484728810e+01 5.560109850e+01 1.771075031e+01 3.377296599e+01 1.54 5.731846273e+01 3.186076900e+01 5.017448875e+01 5.731816177e+01 5.731787551e+01 1.251497570e+01 3.233846499e+01 5.226985393e+01 1.605815484e+01 3.126425963e+01 1.56 5.396503075e+01 2.955175017e+01 4.712945101e+01 5.396425215e+01 5.396348548e+01 1.148000738e+01 2.996919264e+01 4.910020539e+01 1.451401647e+01 2.890171238e+01 1.58 5.077108142e+01 2.736732714e+01 4.423162864e+01 5.076984121e+01 5.076861049e+01 1.051209815e+01 2.773240195e+01 4.608495954e+01 1.307189301e+01 2.667744161e+01 1.60 4.772964243e+01 2.530152135e+01 4.147455910e+01 4.772795694e+01 4.772627879e+01 9.607040715e+00 2.562136712e+01 4.321723087e+01 1.172571185e+01 2.458397823e+01 1.62 4.483403490e+01 2.334862402e+01 3.885204990e+01 4.483192066e+01 4.482981188e+01 8.760895682e+00 2.362968930e+01 4.049042875e+01 1.046974905e+01 2.261424522e+01 1.64 4.207786123e+01 2.150318441e+01 3.635816757e+01 4.207533493e+01 4.207281245e+01 7.969974266e+00 2.175128103e+01 3.789824496e+01 9.298609505e+00 2.076153718e+01 1.66 3.945499338e+01 1.975999856e+01 3.398722713e+01 3.945207181e+01 3.944915266e+01 7.230822114e+00 1.998035143e+01 3.543464188e+01 8.207208352e+00 1.901950105e+01 1.68 3.695956174e+01 1.811409850e+01 3.173378194e+01 3.695626177e+01 3.695296300e+01 6.540204161e+00 1.831139209e+01 3.309384101e+01 7.190753321e+00 1.738211778e+01 1.70 3.458594442e+01 1.656074198e+01 2.959261400e+01 3.458228292e+01 3.457862157e+01 5.895090477e+00 1.673916357e+01 3.087031211e+01 6.244728149e+00 1.584368493e+01 1.72 3.232875695e+01 1.509540257e+01 2.755872459e+01 3.232475074e+01 3.232074380e+01 5.292643015e+00 1.525868260e+01 2.875876271e+01 5.364876904e+00 1.439880022e+01 1.74 3.018284243e+01 1.371376019e+01 2.562732532e+01 3.017850827e+01 3.017417265e+01 4.730203225e+00 1.386520984e+01 2.675412808e+01 4.547189207e+00 1.304234587e+01 1.76 2.814326210e+01 1.241169214e+01 2.379382958e+01 2.813861666e+01 2.813396913e+01 4.205280476e+00 1.255423823e+01 2.485156165e+01 3.787886278e+00 1.176947387e+01 1.78 2.620528631e+01 1.118526438e+01 2.205384421e+01 2.620034608e+01 2.619540327e+01 3.715541216e+00 1.132148192e+01 2.304642582e+01 3.083407787e+00 1.057559186e+01 1.80 2.436438579e+01 1.003072326e+01 2.040316167e+01 2.435916711e+01 2.435394544e+01 3.258798850e+00 1.016286565e+01 2.133428309e+01 2.430399428e+00 9.456349858e+00 1.82 2.261622336e+01 8.944487613e+00 1.883775238e+01 2.261074237e+01 2.260525806e+01 2.833004266e+00 9.074514697e+00 1.971088767e+01 1.825701215e+00 8.407627629e+00 1.84 2.095664596e+01 7.923141150e+00 1.735375747e+01 2.095091856e+01 2.094518760e+01 2.436236987e+00 8.052745263e+00 1.817217738e+01 1.266336428e+00 7.425522728e+00 1.86 1.938167701e+01 6.963425198e+00 1.594748177e+01 1.937571884e+01 1.936975694e+01 2.066696888e+00 7.094055337e+00 1.671426587e+01 7.495011905e-01 6.506339151e+00 1.88 1.788750902e+01 6.062231759e+00 1.461538708e+01 1.788133546e+01 1.787515806e+01 1.726850405e+00 6.195115965e+00 1.533343520e+01 2.725546295e-01 5.646576574e+00 1.90 1.647049664e+01 5.216596845e+00 1.335408577e+01 1.646412278e+01 1.645774501e+01 1.457970368e+00 5.352762952e+00 1.402612878e+01 -1.669904001e-01 4.842920166e+00 1.92 1.512714987e+01 4.423694124e+00 1.216033454e+01 1.512059049e+01 1.511402716e+01 1.167436594e+00 4.563988947e+00 1.278894445e+01 -5.714053612e-01 4.092230909e+00 1.94 1.385412762e+01 3.680828822e+00 1.103102856e+01 1.384739717e+01 1.384066277e+01 8.873248574e-01 3.825935903e+00 1.161862805e+01 -9.420401656e-01 3.391536442e+00 1.96 1.264823151e+01 2.985431895e+00 9.963195695e+00 1.264134410e+01 1.263445278e+01 6.271441768e-01 3.135887896e+00 1.051206710e+01 -1.282654971e+00 2.738022363e+00 1.98 1.150639994e+01 2.335054450e+00 8.953991111e+00 1.149936932e+01 1.149233487e+01 3.856683090e-01 2.491264288e+00 9.466284811e+00 -1.594786075e+00 2.129023995e+00 2.00 1.042570236e+01 1.727362410e+00 8.000691992e+00 1.041854195e+01 1.041137780e+01 1.617462669e-01 1.889614053e+00 8.478434365e+00 -1.879929992e+00 1.562018568e+00 2.02 9.403333888e+00 1.160131401e+00 7.100692527e+00 9.396056724e+00 9.388775919e+00 -4.570243237e-02 1.328613814e+00 7.545793391e+00 -2.139819117e+00 1.034617818e+00 2.04 8.436609999e+00 6.312418683e-01 6.251499076e+00 8.429228744e+00 8.421843966e+00 -2.376922131e-01 8.060372037e-01 6.665758697e+00 -2.376083929e+00 5.445609632e-01 2.06 7.522961552e+00 1.386743999e-01 5.450725541e+00 7.515488491e+00 7.508012034e+00 -4.151755997e-01 3.197896970e-01 5.835841218e+00 -2.590258810e+00 8.970804442e-02 2.08 6.659929969e+00 -3.194947487e-01 4.696088920e+00 6.652377003e+00 6.644820775e+00 -5.790471072e-01 -1.318715610e-01 5.053661177e+00 -2.783787538e+00 -3.319663845e-01 2.10 5.845162621e+00 -7.450979342e-01 3.985405041e+00 5.837541264e+00 5.829916786e+00 -7.301468806e-01 -5.505163829e-01 4.316943440e+00 -2.958028471e+00 -7.223792418e-01 2.12 5.076408412e+00 -1.139880222e+00 3.316584474e+00 5.068729790e+00 5.061048189e+00 -8.692641006e-01 -9.394427031e-01 3.623513083e+00 -3.114259428e+00 -1.083344592e+00 2.14 4.351513538e+00 -1.505503303e+00 2.687628597e+00 4.343788387e+00 4.336060399e+00 -9.971401691e-01 -1.299436840e+00 2.971291128e+00 -3.253682303e+00 -1.416579023e+00 2.16 3.668417421e+00 -1.843549241e+00 2.096625840e+00 3.660656089e+00 3.652892061e+00 -1.114471691e+00 -1.632121039e+00 2.358290464e+00 -3.377427416e+00 -1.723706750e+00 2.18 3.025148820e+00 -2.155524062e+00 1.541748057e+00 3.017361264e+00 3.009571153e+00 -1.221913262e+00 -1.939035168e+00 1.782611942e+00 -3.486557615e+00 -2.006264446e+00 2.20 2.419822088e+00 -2.442861178e+00 1.021247067e+00 2.412017880e+00 2.404211254e+00 -1.320080082e+00 -2.221640714e+00 1.242440630e+00 -3.582072146e+00 -2.265705829e+00 2.22 1.850633595e+00 -2.706924673e+00 5.334513225e-01 1.842821923e+00 1.835007965e+00 -1.409550395e+00 -2.481324605e+00 7.360422259e-01 -3.664910306e+00 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