# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2026--Wu-Y-Yan-G-Yu-P-et-al--Hf-Nb-Zr-Ti-Ta # implementation = 2026--Wu-Y--Hf-Nb-Zr-Ti-Ta--LAMMPS--ipr1 # composition = TiZr3 # 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 2026-06-16 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 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 2.559321527e+02 nan nan 1.14 2.373575170e+02 nan nan 1.16 2.202108197e+02 nan nan 1.18 2.043655028e+02 nan nan 1.20 1.897096337e+02 nan nan 1.22 1.761449262e+02 nan nan 1.24 1.635782186e+02 nan nan 1.26 1.519228928e+02 2.238893560e+02 nan 1.28 1.411050810e+02 2.090427860e+02 2.364940140e+02 1.30 1.310638362e+02 1.952290580e+02 2.212134610e+02 1.32 1.217430128e+02 1.823664918e+02 2.069550040e+02 1.34 1.130846551e+02 1.703783266e+02 1.936360903e+02 1.36 1.050313660e+02 1.591942946e+02 1.811894842e+02 1.38 9.753322421e+01 1.487504998e+02 1.695595170e+02 1.40 9.054911277e+01 1.389862378e+02 1.586936156e+02 1.42 8.404492791e+01 1.298481717e+02 1.485385703e+02 1.44 7.798657017e+01 1.212988531e+02 1.390447143e+02 1.46 7.233931992e+01 1.133109491e+02 1.301659612e+02 1.48 6.707023540e+01 1.058534455e+02 1.218590572e+02 1.50 6.214886261e+01 9.888524422e+01 1.140825496e+02 1.52 5.755075032e+01 9.236267272e+01 1.067944329e+02 1.54 5.325838746e+01 8.624954875e+01 9.995553082e+01 1.56 4.925756141e+01 8.051824550e+01 9.353206553e+01 1.58 4.553181631e+01 7.514524641e+01 8.749629348e+01 1.60 4.206132149e+01 7.010470280e+01 8.182388023e+01 1.62 3.882640383e+01 6.536943486e+01 7.649393558e+01 1.64 3.580994610e+01 6.091638653e+01 7.148961980e+01 1.66 3.299594581e+01 5.673093050e+01 6.679688548e+01 1.68 3.036738686e+01 5.280399710e+01 6.239935271e+01 1.70 2.790673362e+01 4.912728485e+01 5.827608828e+01 1.72 2.560009195e+01 4.568938588e+01 5.440325421e+01 1.74 2.343894235e+01 4.247511084e+01 5.076042962e+01 1.76 2.141794135e+01 3.946657098e+01 4.733317129e+01 1.78 1.953125462e+01 3.664619076e+01 4.411131007e+01 1.80 1.777038732e+01 3.399796526e+01 4.108539185e+01 1.82 1.612421666e+01 3.150853477e+01 3.824372841e+01 1.84 1.458157691e+01 2.916826376e+01 3.557089038e+01 1.86 1.313391932e+01 2.697022502e+01 3.305126459e+01 1.88 1.177579224e+01 2.490811653e+01 3.067242180e+01 1.90 1.050390199e+01 2.297384898e+01 2.842583329e+01 1.92 9.315080815e+00 2.115696836e+01 2.630588106e+01 1.94 8.205027500e+00 1.944554391e+01 2.430765609e+01 1.96 7.168267106e+00 1.782880639e+01 2.242612163e+01 1.98 6.198705774e+00 1.629905944e+01 2.065580429e+01 2.00 5.290958482e+00 1.485142966e+01 1.899058262e+01 2.02 4.440790826e+00 1.348246076e+01 1.742361198e+01 2.04 3.645116357e+00 1.218879327e+01 1.594846865e+01 2.06 2.901678243e+00 1.096714169e+01 1.455903842e+01 2.08 2.208563179e+00 9.814823346e+00 1.324976794e+01 2.10 1.563767502e+00 8.729756928e+00 1.201577052e+01 2.12 9.645124630e-01 7.710280341e+00 1.085299418e+01 2.14 4.074462535e-01 6.754397217e+00 9.758336256e+00 2.16 -1.113519679e-01 5.859585604e+00 8.728495400e+00 2.18 -5.956909511e-01 5.022390261e+00 7.760383959e+00 2.20 -1.048715175e+00 4.238776777e+00 6.849950671e+00 2.22 -1.472613727e+00 3.504793949e+00 5.992744470e+00 2.24 -1.868715881e+00 2.817304197e+00 5.184684558e+00 2.26 -2.237871390e+00 2.174061847e+00 4.422369530e+00 2.28 -2.580645696e+00 1.573277948e+00 3.703299313e+00 2.30 -2.897701141e+00 1.013391219e+00 3.025255717e+00 2.32 -3.189793327e+00 4.920978973e-01 2.386072500e+00 2.34 -3.457817817e+00 6.418358995e-03 1.783748171e+00 2.36 -3.702972278e+00 -4.469371612e-01 1.216503234e+00 2.38 -3.926752167e+00 -8.711643396e-01 6.832629666e-01 2.40 -4.130962721e+00 -1.268790230e+00 1.833625362e-01 2.42 -4.317665757e+00 -1.641699120e+00 -2.836846838e-01 2.44 -4.489017363e+00 -1.991188983e+00 -7.185364882e-01 2.46 -4.647021266e+00 -2.318139187e+00 -1.122613234e+00 2.48 -4.793299749e+00 -2.623187026e+00 -1.497945211e+00 2.50 -4.928930190e+00 -2.906923345e+00 -1.847303112e+00 2.52 -5.054706767e+00 -3.170101583e+00 -2.173658944e+00 2.54 -5.170895243e+00 -3.413798009e+00 -2.479615758e+00 2.56 -5.277701442e+00 -3.639447368e+00 -2.767047053e+00 2.58 -5.375246559e+00 -3.848679048e+00 -3.037021229e+00 2.60 -5.463771713e+00 -4.043379411e+00 -3.290316997e+00 2.62 -5.542853722e+00 -4.225104018e+00 -3.527258893e+00 2.64 -5.611233200e+00 -4.395237121e+00 -3.748280635e+00 2.66 -5.669277969e+00 -4.554817520e+00 -3.953962866e+00 2.68 -5.717551890e+00 -4.704513041e+00 -4.145082612e+00 2.70 -5.756876297e+00 -4.844676074e+00 -4.322592070e+00 2.72 -5.787973047e+00 -4.975464603e+00 -4.487538458e+00 2.74 -5.811468314e+00 -5.096916713e+00 -4.640932060e+00 2.76 -5.827966765e+00 -5.209253057e+00 -4.783679899e+00 2.78 -5.837919280e+00 -5.312621950e+00 -4.916432888e+00 2.80 -5.841835953e+00 -5.407338260e+00 -5.039629810e+00 2.82 -5.840194161e+00 -5.493819898e+00 -5.153530517e+00 2.84 -5.833212373e+00 -5.572565314e+00 -5.258299273e+00 2.86 -5.821152175e+00 -5.643147781e+00 -5.354098674e+00 2.88 -5.804648369e+00 -5.705092153e+00 -5.441177963e+00 2.90 -5.784045366e+00 -5.758806282e+00 -5.519943164e+00 2.92 -5.759718756e+00 -5.804768373e+00 -5.590898918e+00 2.94 -5.732036740e+00 -5.843542979e+00 -5.654307817e+00 2.96 -5.701342072e+00 -5.875601854e+00 -5.709563364e+00 2.98 -5.667932328e+00 -5.901397633e+00 -5.757341267e+00 3.00 -5.632042832e+00 -5.921294077e+00 -5.798372220e+00 3.02 -5.593840458e+00 -5.935783454e+00 -5.833431153e+00 3.04 -5.553431428e+00 -5.945146551e+00 -5.863066142e+00 3.06 -5.510877409e+00 -5.949652604e+00 -5.887682798e+00 3.08 -5.466210469e+00 -5.949696573e+00 -5.907575758e+00 3.10 -5.419441725e+00 -5.945080027e+00 -5.922935423e+00 3.12 -5.370564964e+00 -5.935796170e+00 -5.933903608e+00 3.14 -5.319559531e+00 -5.921984192e+00 -5.940603617e+00 3.16 -5.266395528e+00 -5.903767146e+00 -5.943121151e+00 3.18 -5.211042301e+00 -5.881245151e+00 -5.941316227e+00 3.20 -5.153479869e+00 -5.854566017e+00 -5.935073023e+00 3.22 -5.093712506e+00 -5.823904539e+00 -5.924482310e+00 3.24 -5.031782439e+00 -5.789437455e+00 -5.909604848e+00 3.26 -4.967779936e+00 -5.751325549e+00 -5.890597435e+00 3.28 -4.901846368e+00 -5.709707449e+00 -5.867714016e+00 3.30 -4.834127202e+00 -5.664702760e+00 -5.841281212e+00 3.32 -4.764879902e+00 -5.616420327e+00 -5.811655702e+00 3.34 -4.694245900e+00 -5.564953739e+00 -5.779173260e+00 3.36 -4.622367956e+00 -5.510485946e+00 -5.744104917e+00 3.38 -4.549300640e+00 -5.453199892e+00 -5.706633568e+00 3.40 -4.475146871e+00 -5.393410899e+00 -5.666855910e+00 3.42 -4.399880881e+00 -5.331568301e+00 -5.624805262e+00 3.44 -4.323518724e+00 -5.268246662e+00 -5.580490109e+00 3.46 -4.246087812e+00 -5.204093648e+00 -5.533845671e+00 3.48 -4.167827401e+00 -5.139745629e+00 -5.485074765e+00 3.50 -4.088987837e+00 -5.075738670e+00 -5.434189646e+00 3.52 -4.009990084e+00 -5.012444061e+00 -5.381338519e+00 3.54 -3.931340477e+00 -4.950045151e+00 -5.326696610e+00 3.56 -3.853559694e+00 -4.888554063e+00 -5.270432826e+00 3.58 -3.777107024e+00 -4.827853600e+00 -5.212674828e+00 3.60 -3.702326730e+00 -4.767747559e+00 -5.153483963e+00 3.62 -3.629429043e+00 -4.708006684e+00 -5.092847331e+00 3.64 -3.558503133e+00 -4.648404559e+00 -5.030688231e+00 3.66 -3.489547093e+00 -4.588742709e+00 -4.966891873e+00 3.68 -3.422499439e+00 -4.528866064e+00 -4.901341558e+00 3.70 -3.357263209e+00 -4.468670224e+00 -4.833960785e+00 3.72 -3.293720892e+00 -4.408100860e+00 -4.764756893e+00 3.74 -3.231743282e+00 -4.347145674e+00 -4.693860253e+00 3.76 -3.171195893e+00 -4.285820284e+00 -4.621550720e+00 3.78 -3.111944861e+00 -4.224150901e+00 -4.548261870e+00 3.80 -3.053862723e+00 -4.162158159e+00 -4.474555864e+00 3.82 -2.996833544e+00 -4.099845693e+00 -4.401068895e+00 3.84 -2.940756698e+00 -4.037195890e+00 -4.328437210e+00 3.86 -2.885516065e+00 -3.974137326e+00 -4.257169064e+00 3.88 -2.831119682e+00 -3.910702846e+00 -4.187806571e+00 3.90 -2.777478296e+00 -3.846806561e+00 -4.120547090e+00 3.92 -2.724560760e+00 -3.782428458e+00 -4.055493332e+00 3.94 -2.672349562e+00 -3.717587308e+00 -3.992612405e+00 3.96 -2.620838232e+00 -3.652357689e+00 -3.931773399e+00 3.98 -2.570028664e+00 -3.586882597e+00 -3.872786198e+00 4.00 -2.519928495e+00 -3.521377426e+00 -3.815434452e+00 4.02 -2.470548764e+00 -3.456133464e+00 -3.759499674e+00 4.04 -2.421901897e+00 -3.391333632e+00 -3.704776420e+00 4.06 -2.374000062e+00 -3.327577194e+00 -3.651080057e+00 4.08 -2.326853916e+00 -3.265028701e+00 -3.598249189e+00 4.10 -2.280471672e+00 -3.203938618e+00 -3.546144620e+00 4.12 -2.234756332e+00 -3.144477573e+00 -3.494646415e+00 4.14 -2.189935121e+00 -3.086728977e+00 -3.443650271e+00 4.16 -2.145877877e+00 -3.030694706e+00 -3.393064052e+00 4.18 -2.102579898e+00 -2.976309842e+00 -3.342805075e+00 4.20 -2.060032802e+00 -2.923461593e+00 -3.292798593e+00 4.22 -2.018225009e+00 -2.872008224e+00 -3.242977594e+00 4.24 -1.977142346e+00 -2.821795402e+00 -3.193283678e+00 4.26 -1.936768836e+00 -2.772668905e+00 -3.143668589e+00 4.28 -1.897065969e+00 -2.724483739e+00 -3.094095718e+00 4.30 -1.858064110e+00 -2.677110144e+00 -3.044540824e+00 4.32 -1.819720210e+00 -2.630437176e+00 -2.994991501e+00 4.34 -1.782019662e+00 -2.584374339e+00 -2.945445175e+00 4.36 -1.744949799e+00 -2.538851761e+00 -2.895906105e+00 4.38 -1.708500177e+00 -2.493819254e+00 -2.846382135e+00 4.40 -1.672662625e+00 -2.449244487e+00 -2.796881868e+00 4.42 -1.637431065e+00 -2.405110517e+00 -2.747412793e+00 4.44 -1.602801186e+00 -2.361412998e+00 -2.697986556e+00 4.46 -1.568769730e+00 -2.318157330e+00 -2.648465758e+00 4.48 -1.535335137e+00 -2.275355850e+00 -2.599148124e+00 4.50 -1.502495376e+00 -2.233025340e+00 -2.549883641e+00 4.52 -1.470248734e+00 -2.191184905e+00 -2.500690745e+00 4.54 -1.438593174e+00 -2.149854279e+00 -2.451599327e+00 4.56 -1.407526086e+00 -2.109052544e+00 -2.402654900e+00 4.58 -1.377044112e+00 -2.068797224e+00 -2.353922044e+00 4.60 -1.347143038e+00 -2.029103713e+00 -2.305486244e+00 4.62 -1.317817743e+00 -1.989984961e+00 -2.257453263e+00 4.64 -1.289062170e+00 -1.951451358e+00 -2.209945404e+00 4.66 -1.260869330e+00 -1.913510734e+00 -2.163094672e+00 4.68 -1.233231316e+00 -1.876168479e+00 -2.117033587e+00 4.70 -1.206139312e+00 -1.839427746e+00 -2.071885060e+00 4.72 -1.179583600e+00 -1.803208513e+00 -2.027753101e+00 4.74 -1.153553545e+00 -1.767686901e+00 -1.984716003e+00 4.76 -1.128037577e+00 -1.732761361e+00 -1.942822918e+00 4.78 -1.103023133e+00 -1.698428248e+00 -1.902093980e+00 4.80 -1.078496588e+00 -1.664682365e+00 -1.862523358e+00 4.82 -1.054443153e+00 -1.631517100e+00 -1.824084254e+00 4.84 -1.030846746e+00 -1.598924525e+00 -1.786734673e+00 4.86 -1.007689836e+00 -1.566895470e+00 -1.750423048e+00 4.88 -9.849532470e-01 -1.535419571e+00 -1.715093093e+00 4.90 -9.626159510e-01 -1.504485302e+00 -1.680687611e+00 4.92 -9.406548138e-01 -1.474079987e+00 -1.647151196e+00 4.94 -9.190443303e-01 -1.444189817e+00 -1.614431956e+00 4.96 -8.977563430e-01 -1.414799866e+00 -1.582482451e+00 4.98 -8.767597483e-01 -1.385894136e+00 -1.551260037e+00 5.00 -8.560202324e-01 -1.357455630e+00 -1.520726827e+00 5.02 -8.355000312e-01 -1.329466505e+00 -1.490849403e+00 5.04 -8.151577778e-01 -1.301908287e+00 -1.461598396e+00 5.06 -7.949484742e-01 -1.274762218e+00 -1.432948005e+00 5.08 -7.748236376e-01 -1.248009721e+00 -1.404875526e+00 5.10 -7.547317323e-01 -1.221633014e+00 -1.377360887e+00 5.12 -7.346189292e-01 -1.195615875e+00 -1.350386245e+00 5.14 -7.144303425e-01 -1.169944487e+00 -1.323935620e+00 5.16 -6.941117877e-01 -1.144608364e+00 -1.297994579e+00 5.18 -6.736121979e-01 -1.119601137e+00 -1.272549973e+00 5.20 -6.528866417e-01 -1.094921181e+00 -1.247589708e+00 5.22 -6.319000387e-01 -1.070571770e+00 -1.223102555e+00 5.24 -6.106312217e-01 -1.046560733e+00 -1.199077994e+00 5.26 -5.890772832e-01 -1.022899420e+00 -1.175506080e+00 5.28 -5.672575537e-01 -9.996010569e-01 -1.152377333e+00 5.30 -5.452167759e-01 -9.766786202e-01 -1.129682642e+00 5.32 -5.230268450e-01 -9.541424586e-01 -1.107413187e+00 5.34 -5.007863980e-01 -9.319981081e-01 -1.085560371e+00 5.36 -4.786181377e-01 -9.102444695e-01 -1.064115752e+00 5.38 -4.566634278e-01 -8.888728047e-01 -1.043070994e+00 5.40 -4.350749539e-01 -8.678664620e-01 -1.022417814e+00 5.42 -4.140075554e-01 -8.472015248e-01 -1.002147929e+00 5.44 -3.936088501e-01 -8.268481009e-01 -9.822557768e-01 5.46 -3.740100412e-01 -8.067722016e-01 -9.626845522e-01 5.48 -3.553184607e-01 -7.869379782e-01 -9.435207270e-01 5.50 -3.376122533e-01 -7.673101463e-01 -9.247049808e-01 5.52 -3.209376076e-01 -7.478565485e-01 -9.062284698e-01 5.54 -3.053088289e-01 -7.285505925e-01 -8.880819957e-01 5.56 -2.907105180e-01 -7.093736568e-01 -8.702559468e-01 5.58 -2.771017043e-01 -6.903170460e-01 -8.527402328e-01 5.60 -2.644210360e-01 -6.713836223e-01 -8.355242128e-01 5.62 -2.525924937e-01 -6.525885719e-01 -8.185966241e-01 5.64 -2.415311036e-01 -6.339594325e-01 -8.019455070e-01 5.66 -2.311481145e-01 -6.155349117e-01 -7.855581267e-01 5.68 -2.213555385e-01 -5.973627174e-01 -7.694209057e-01 5.70 -2.120699182e-01 -5.794963188e-01 -7.535193668e-01 5.72 -2.032152548e-01 -5.619909884e-01 -7.378380886e-01 5.74 -1.947252744e-01 -5.448995835e-01 -7.223606914e-01 5.76 -1.865449699e-01 -5.282684165e-01 -7.070698678e-01 5.78 -1.786315215e-01 -5.121339326e-01 -6.919474630e-01 5.80 -1.709546522e-01 -4.965202570e-01 -6.769746244e-01 5.82 -1.634962702e-01 -4.814381728e-01 -6.621320475e-01 5.84 -1.562496181e-01 -4.668851814e-01 -6.474003256e-01 5.86 -1.492176904e-01 -4.528468264e-01 -6.327604272e-01 5.88 -1.424111369e-01 -4.392987283e-01 -6.181942970e-01 5.90 -1.358454333e-01 -4.262092377e-01 -6.036855843e-01 5.92 -1.295391477e-01 -4.135422572e-01 -5.892204922e-01 5.94 -1.235109527e-01 -4.012600382e-01 -5.747886764e-01 5.96 -1.177771230e-01 -3.893257004e-01 -5.603841165e-01 5.98 -1.123495053e-01 -3.777053367e-01 -5.460058934e-01 6.00 -1.072326889e-01 -3.663696267e-01 -5.316587452e-01