# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-Y-K-Kim-H-K-Jung-W-S-Lee-B-J--Ni-Al-Ti # implementation = 2017--Kim-Y-K--Ni-Al-Ti--LAMMPS--ipr1 # composition = Ni3Ti # 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 nan nan nan 0.90 2.529096021e+02 nan nan 0.92 2.352074918e+02 nan nan 0.94 2.186512099e+02 nan nan 0.96 2.031695475e+02 nan nan 0.98 1.886956023e+02 2.428631362e+02 nan 1.00 1.751665227e+02 2.272596858e+02 nan 1.02 1.625232664e+02 2.125761040e+02 2.511161281e+02 1.04 1.507103750e+02 1.987607493e+02 2.350320092e+02 1.06 1.396757597e+02 1.857647668e+02 2.198816055e+02 1.08 1.293705016e+02 1.735419436e+02 2.056176494e+02 1.10 1.197486627e+02 1.620485721e+02 1.921942389e+02 1.12 1.107671083e+02 1.512433187e+02 1.795669606e+02 1.14 1.023853400e+02 1.410871002e+02 1.676929884e+02 1.16 9.456533813e+01 1.315429660e+02 1.565311590e+02 1.18 8.727141420e+01 1.225759861e+02 1.460420215e+02 1.20 8.047007119e+01 1.141531447e+02 1.361878656e+02 1.22 7.412987251e+01 1.062432395e+02 1.269327279e+02 1.24 6.822131868e+01 9.881678559e+01 1.182423815e+02 1.26 6.271673104e+01 9.184592467e+01 1.100843101e+02 1.28 5.759014250e+01 8.530433863e+01 1.024276703e+02 1.30 5.281719457e+01 7.916716759e+01 9.524324451e+01 1.32 4.837504062e+01 7.341093213e+01 8.850338665e+01 1.34 4.424225456e+01 6.801345946e+01 8.218196276e+01 1.36 4.039874527e+01 6.295381353e+01 7.625428855e+01 1.38 3.682567571e+01 5.821222848e+01 7.069706478e+01 1.40 3.350538707e+01 5.377004576e+01 6.548831209e+01 1.42 3.042132727e+01 4.960965442e+01 6.060730606e+01 1.44 2.755798367e+01 4.571443441e+01 5.603451304e+01 1.46 2.490081990e+01 4.206870299e+01 5.175152770e+01 1.48 2.243621625e+01 3.865766380e+01 4.774101234e+01 1.50 2.015141375e+01 3.546735863e+01 4.398663833e+01 1.52 1.803446146e+01 3.248462175e+01 4.047303011e+01 1.54 1.607416699e+01 2.969703661e+01 3.718571143e+01 1.56 1.426004989e+01 2.709289476e+01 3.411105431e+01 1.58 1.258229787e+01 2.466115706e+01 3.123623050e+01 1.60 1.103172561e+01 2.239141683e+01 2.854916535e+01 1.62 9.599736025e+00 2.027386498e+01 2.603849422e+01 1.64 8.278283923e+00 1.829925705e+01 2.369352136e+01 1.66 7.059841734e+00 1.645888192e+01 2.150418081e+01 1.68 5.937367399e+00 1.474453221e+01 1.946099983e+01 1.70 4.904274128e+00 1.314847632e+01 1.755506419e+01 1.72 3.954402028e+00 1.166343189e+01 1.577798552e+01 1.74 3.081991411e+00 1.028254072e+01 1.412187061e+01 1.76 2.281657754e+00 8.999345054e+00 1.257929247e+01 1.78 1.548368135e+00 7.807765103e+00 1.114326299e+01 1.80 8.774191564e-01 6.702077828e+00 9.807207402e+00 1.82 2.644161586e-01 5.676896825e+00 8.564940023e+00 1.84 -2.947462588e-01 4.727153336e+00 7.410641570e+00 1.86 -8.039025391e-01 3.848078292e+00 6.338837773e+00 1.88 -1.266633356e+00 3.035185300e+00 5.344379196e+00 1.90 -1.686281727e+00 2.284254604e+00 4.422422309e+00 1.92 -2.065968159e+00 1.591317896e+00 3.568411638e+00 1.94 -2.408604836e+00 9.526439604e-01 2.778062938e+00 1.96 -2.716908954e+00 3.647251290e-01 2.047347409e+00 1.98 -2.993415211e+00 -1.757355417e-01 1.372476781e+00 2.00 -3.240487537e+00 -6.718363811e-01 7.498892799e-01 2.02 -3.460330086e+00 -1.126488524e+00 1.762364476e-01 2.04 -3.654997547e+00 -1.542426729e+00 -3.516293274e-01 2.06 -3.826404815e+00 -1.922219572e+00 -8.366665168e-01 2.08 -3.976336051e+00 -2.268279076e+00 -1.281655480e+00 2.10 -4.106453180e+00 -2.582869821e+00 -1.689208882e+00 2.12 -4.218303852e+00 -2.868117517e+00 -2.061781474e+00 2.14 -4.313328905e+00 -3.126017117e+00 -2.401679324e+00 2.16 -4.392869355e+00 -3.358440470e+00 -2.711068522e+00 2.18 -4.458172948e+00 -3.567143535e+00 -2.991983361e+00 2.20 -4.510400293e+00 -3.753773198e+00 -3.246334064e+00 2.22 -4.550630612e+00 -3.919873707e+00 -3.475914062e+00 2.24 -4.579867113e+00 -4.066892718e+00 -3.682406838e+00 2.26 -4.599042041e+00 -4.196187035e+00 -3.867392399e+00 2.28 -4.609021384e+00 -4.309027991e+00 -4.032353362e+00 2.30 -4.610609292e+00 -4.406606539e+00 -4.178680680e+00 2.32 -4.604552209e+00 -4.490038051e+00 -4.307679063e+00 2.34 -4.591542742e+00 -4.560366834e+00 -4.420572064e+00 2.36 -4.572223274e+00 -4.618570394e+00 -4.518506879e+00 2.38 -4.547189352e+00 -4.665563458e+00 -4.602558879e+00 2.40 -4.516992852e+00 -4.702201752e+00 -4.673735862e+00 2.42 -4.482144937e+00 -4.729285569e+00 -4.732982079e+00 2.44 -4.443118829e+00 -4.747563135e+00 -4.781182016e+00 2.46 -4.400352394e+00 -4.757733766e+00 -4.819163957e+00 2.48 -4.354250561e+00 -4.760450855e+00 -4.847703348e+00 2.50 -4.305187585e+00 -4.756324678e+00 -4.867525962e+00 2.52 -4.253509159e+00 -4.745925033e+00 -4.879310876e+00 2.54 -4.199534385e+00 -4.729783733e+00 -4.883693289e+00 2.56 -4.143557623e+00 -4.708396949e+00 -4.881267159e+00 2.58 -4.085850207e+00 -4.682227409e+00 -4.872587699e+00 2.60 -4.026662059e+00 -4.651706478e+00 -4.858173728e+00 2.62 -3.966223187e+00 -4.617236107e+00 -4.838509874e+00 2.64 -3.904745087e+00 -4.579190669e+00 -4.814048659e+00 2.66 -3.842422052e+00 -4.537918687e+00 -4.785212462e+00 2.68 -3.779432393e+00 -4.493744458e+00 -4.752395359e+00 2.70 -3.715939577e+00 -4.446969581e+00 -4.715964860e+00 2.72 -3.652093287e+00 -4.397874390e+00 -4.676263552e+00 2.74 -3.588030420e+00 -4.346719308e+00 -4.633610626e+00 2.76 -3.523876002e+00 -4.293746110e+00 -4.588303335e+00 2.78 -3.459744055e+00 -4.239179122e+00 -4.540618355e+00 2.80 -3.395738398e+00 -4.183226334e+00 -4.490813061e+00 2.82 -3.331953396e+00 -4.126080456e+00 -4.439126742e+00 2.84 -3.268491269e+00 -4.067919906e+00 -4.385781732e+00 2.86 -3.206384136e+00 -4.008909737e+00 -4.330984477e+00 2.88 -3.147956212e+00 -3.949202508e+00 -4.274926539e+00 2.90 -3.086731855e+00 -3.888939101e+00 -4.217785540e+00 2.92 -3.025153521e+00 -3.828249493e+00 -4.159726051e+00 2.94 -2.964186613e+00 -3.767253471e+00 -4.100900424e+00 2.96 -2.903876852e+00 -3.706061308e+00 -4.041449577e+00 2.98 -2.844264900e+00 -3.644774404e+00 -3.981503731e+00 3.00 -2.785386748e+00 -3.583485870e+00 -3.921183102e+00 3.02 -2.727274084e+00 -3.522324833e+00 -3.860598552e+00 3.04 -2.669954630e+00 -3.461918906e+00 -3.799852198e+00 3.06 -2.613452454e+00 -3.402552513e+00 -3.739037988e+00 3.08 -2.557788263e+00 -3.342053134e+00 -3.678242239e+00 3.10 -2.502979673e+00 -3.281880049e+00 -3.617544143e+00 3.12 -2.449041465e+00 -3.222116212e+00 -3.557016239e+00 3.14 -2.395985812e+00 -3.162810650e+00 -3.496724865e+00 3.16 -2.343822501e+00 -3.104007700e+00 -3.436730567e+00 3.18 -2.292559131e+00 -3.045747337e+00 -3.377088500e+00 3.20 -2.242201302e+00 -2.988065485e+00 -3.317848788e+00 3.22 -2.192752784e+00 -2.930994301e+00 -3.259056875e+00 3.24 -2.144215681e+00 -2.874562454e+00 -3.200753844e+00 3.26 -2.096590578e+00 -2.818795371e+00 -3.142976723e+00 3.28 -2.049876675e+00 -2.763715479e+00 -3.085758767e+00 3.30 -2.004071918e+00 -2.709342419e+00 -3.029129724e+00 3.32 -1.959173114e+00 -2.655693263e+00 -2.973116085e+00 3.34 -1.915176043e+00 -2.602782697e+00 -2.917741316e+00 3.36 -1.872075552e+00 -2.550623209e+00 -2.863026079e+00 3.38 -1.829865651e+00 -2.499225251e+00 -2.808988432e+00 3.40 -1.788539601e+00 -2.448597401e+00 -2.755644024e+00 3.42 -1.748089987e+00 -2.398746508e+00 -2.703006271e+00 3.44 -1.708508795e+00 -2.349677830e+00 -2.651086526e+00 3.46 -1.669787474e+00 -2.301395157e+00 -2.599894231e+00 3.48 -1.631917003e+00 -2.253900936e+00 -2.549501869e+00 3.50 -1.594887943e+00 -2.207196379e+00 -2.501500175e+00 3.52 -1.558690489e+00 -2.161281563e+00 -2.458778424e+00 3.54 -1.523314520e+00 -2.116155535e+00 -2.414455193e+00 3.56 -1.488749639e+00 -2.071816389e+00 -2.367117685e+00 3.58 -1.454985214e+00 -2.028261361e+00 -2.320496610e+00 3.60 -1.422010416e+00 -1.985486900e+00 -2.274592658e+00 3.62 -1.389814248e+00 -1.943488739e+00 -2.229405538e+00 3.64 -1.358385577e+00 -1.902261967e+00 -2.184934056e+00 3.66 -1.327713162e+00 -1.861801086e+00 -2.141176195e+00 3.68 -1.297785676e+00 -1.822100071e+00 -2.098129180e+00 3.70 -1.268591730e+00 -1.783152423e+00 -2.055789553e+00 3.72 -1.240119892e+00 -1.744951219e+00 -2.014153227e+00 3.74 -1.212358705e+00 -1.707489157e+00 -1.973215548e+00 3.76 -1.185296701e+00 -1.670758599e+00 -1.932971345e+00 3.78 -1.158922417e+00 -1.634751609e+00 -1.893414983e+00 3.80 -1.133224406e+00 -1.599459991e+00 -1.854540408e+00 3.82 -1.108191250e+00 -1.564875323e+00 -1.816341186e+00 3.84 -1.083811562e+00 -1.530988986e+00 -1.778810550e+00 3.86 -1.060074003e+00 -1.497792193e+00 -1.741941431e+00 3.88 -1.036967282e+00 -1.465276016e+00 -1.705726495e+00 3.90 -1.014480161e+00 -1.433431411e+00 -1.670158175e+00 3.92 -9.926014617e-01 -1.402249238e+00 -1.635228696e+00 3.94 -9.713200675e-01 -1.371720284e+00 -1.600930111e+00 3.96 -9.506249235e-01 -1.341835279e+00 -1.567254315e+00 3.98 -9.305050386e-01 -1.312584916e+00 -1.534193079e+00 4.00 -9.109494847e-01 -1.283959864e+00 -1.501738062e+00 4.02 -8.934114922e-01 -1.255950785e+00 -1.469880838e+00 4.04 -8.992769602e-01 -1.228548345e+00 -1.438612911e+00 4.06 -9.852478009e-01 -1.201743226e+00 -1.407925731e+00 4.08 -1.098157230e+00 -1.175526137e+00 -1.377810713e+00 4.10 -1.082488809e+00 -1.149887827e+00 -1.348259246e+00 4.12 -1.064703805e+00 -1.124819086e+00 -1.319262711e+00 4.14 -1.047166897e+00 -1.100310762e+00 -1.290812490e+00 4.16 -1.029869678e+00 -1.076353760e+00 -1.262899979e+00 4.18 -1.012804309e+00 -1.052939053e+00 -1.235516594e+00 4.20 -9.959635164e-01 -1.030057688e+00 -1.208653786e+00 4.22 -9.793405950e-01 -1.007700787e+00 -1.182303045e+00 4.24 -9.629293998e-01 -9.858595537e-01 -1.156455908e+00 4.26 -9.467243388e-01 -9.647003352e-01 -1.131103968e+00 4.28 -9.307203610e-01 -9.478078049e-01 -1.106238878e+00 4.30 -9.149129403e-01 -9.433273352e-01 -1.081852360e+00 4.32 -8.992980569e-01 -9.439237499e-01 -1.057936203e+00 4.34 -8.838721754e-01 -9.290296842e-01 -1.034482278e+00 4.36 -8.686322205e-01 -9.118677003e-01 -1.011482531e+00 4.38 -8.535755499e-01 -8.951110718e-01 -9.889289961e-01 4.40 -8.380100267e-01 -8.787521334e-01 -9.668137929e-01 4.42 -8.090361621e-01 -8.627832285e-01 -9.451291319e-01 4.44 -7.178890447e-01 -8.471967074e-01 -9.238673163e-01 4.46 -3.941623816e-01 -8.319849234e-01 -9.030207447e-01 4.48 -2.020665827e-01 -8.171402301e-01 -8.825819126e-01 4.50 -1.976623918e-01 -8.026549774e-01 -8.625434149e-01 4.52 -1.933523377e-01 -7.885215082e-01 -8.428979465e-01 4.54 -1.891344162e-01 -7.747321546e-01 -8.236383045e-01 4.56 -1.850066678e-01 -7.612792338e-01 -8.047573886e-01 4.58 -1.809671776e-01 -7.481550445e-01 -7.862482025e-01 4.60 -1.770140734e-01 -7.353518631e-01 -7.681038544e-01 4.62 -1.731455249e-01 -7.228619402e-01 -7.503175579e-01 4.64 -1.693597425e-01 -7.106774969e-01 -7.328826322e-01 4.66 -1.656549763e-01 -6.987907219e-01 -7.157925028e-01 4.68 -1.620295150e-01 -6.871937684e-01 -6.990407018e-01 4.70 -1.584816851e-01 -6.758787522e-01 -6.826208679e-01 4.72 -1.550098496e-01 -6.648377496e-01 -6.665267469e-01 4.74 -1.516124073e-01 -6.540627964e-01 -6.507521914e-01 4.76 -1.482877918e-01 -6.435458873e-01 -6.352911611e-01 4.78 -1.450344709e-01 -6.332789769e-01 -6.201377229e-01 4.80 -1.418509452e-01 -6.232539803e-01 -6.052860506e-01 4.82 -1.387357478e-01 -6.134627765e-01 -5.907304249e-01 4.84 -1.356874431e-01 -6.038972116e-01 -5.764652337e-01 4.86 -1.327046265e-01 -5.945491039e-01 -5.624849714e-01 4.88 -1.297859231e-01 -5.854102508e-01 -5.487842391e-01 4.90 -1.269299875e-01 -5.764724361e-01 -5.353577446e-01 4.92 -1.238759297e-01 -5.670677451e-01 -5.218431316e-01 4.94 -1.173404693e-01 -5.485021761e-01 -5.034158732e-01 4.96 -9.862920308e-02 -4.914658510e-01 -4.594022068e-01 4.98 -5.532991144e-02 -3.170646276e-01 -3.111733593e-01 5.00 -8.304619273e-23 -4.312994722e-22 -4.496854266e-22 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 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