# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Kavousi-S-Novak-B-R-Baskes-M-I-et-al--Ni-Ti # implementation = 2019--Kavousi-S--Ni-Ti--LAMMPS--ipr1 # composition = NiTi3 # 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 2.145555330e+02 nan nan 0.92 2.027245237e+02 nan nan 0.94 1.914633818e+02 nan nan 0.96 1.807478578e+02 nan nan 0.98 1.705545510e+02 2.192827210e+02 nan 1.00 1.608608929e+02 2.080306665e+02 nan 1.02 1.516451304e+02 1.972857699e+02 2.092059770e+02 1.04 1.428863071e+02 1.870277837e+02 1.986246184e+02 1.06 1.345642450e+02 1.772371188e+02 1.885164834e+02 1.08 1.266595256e+02 1.678948343e+02 1.788623247e+02 1.10 1.191534701e+02 1.589826257e+02 1.696435911e+02 1.12 1.120281198e+02 1.504828135e+02 1.608424078e+02 1.14 1.052662163e+02 1.423783304e+02 1.524415561e+02 1.16 9.885118119e+01 1.346527085e+02 1.444244535e+02 1.18 9.276709647e+01 1.272900653e+02 1.367751344e+02 1.20 8.699868420e+01 1.202750903e+02 1.294782312e+02 1.22 8.153128672e+01 1.135930305e+02 1.225189550e+02 1.24 7.635084698e+01 1.072296766e+02 1.158830779e+02 1.26 7.144388893e+01 1.011713482e+02 1.095569144e+02 1.28 6.679749830e+01 9.540487920e+01 1.035273040e+02 1.30 6.239930351e+01 8.991760363e+01 9.778159404e+01 1.32 5.823745706e+01 8.469734082e+01 9.230762256e+01 1.34 5.430061710e+01 7.973238113e+01 8.709370206e+01 1.36 5.057792943e+01 7.501147152e+01 8.212860330e+01 1.38 4.705900990e+01 7.052380137e+01 7.740153965e+01 1.40 4.373392713e+01 6.625898842e+01 7.290215175e+01 1.42 4.059318574e+01 6.220706495e+01 6.862049270e+01 1.44 3.762770986e+01 5.835846405e+01 6.454701352e+01 1.46 3.482882722e+01 5.470400630e+01 6.067254902e+01 1.48 3.218825354e+01 5.123488654e+01 5.698830416e+01 1.50 2.969807743e+01 4.794266097e+01 5.348584069e+01 1.52 2.735074567e+01 4.481923454e+01 5.015706420e+01 1.54 2.513904900e+01 4.185684856e+01 4.699421159e+01 1.56 2.305610829e+01 3.904806865e+01 4.398983886e+01 1.58 2.109536113e+01 3.638577301e+01 4.113680935e+01 1.60 1.925054889e+01 3.386314089e+01 3.842828220e+01 1.62 1.751570417e+01 3.147364143e+01 3.585770132e+01 1.64 1.588513873e+01 2.921102288e+01 3.341878463e+01 1.66 1.435343171e+01 2.706930195e+01 3.110551363e+01 1.68 1.291541839e+01 2.504275362e+01 2.891212338e+01 1.70 1.156617928e+01 2.312590119e+01 2.683309272e+01 1.72 1.030102956e+01 2.131350660e+01 2.486313487e+01 1.74 9.115509019e+00 1.960056114e+01 2.299718833e+01 1.76 8.005372231e+00 1.798227639e+01 2.123040810e+01 1.78 6.966579199e+00 1.645407544e+01 1.955815713e+01 1.80 5.995286300e+00 1.501158445e+01 1.797599821e+01 1.82 5.087837586e+00 1.365062447e+01 1.647968597e+01 1.84 4.240756427e+00 1.236720351e+01 1.506515927e+01 1.86 3.450737475e+00 1.115750893e+01 1.372853383e+01 1.88 2.714638945e+00 1.001790007e+01 1.246609513e+01 1.90 2.029475205e+00 8.944901132e+00 1.127429155e+01 1.92 1.392409662e+00 7.935194338e+00 1.014972775e+01 1.94 8.007479406e-01 6.985613324e+00 9.089158326e+00 1.96 2.519313314e-01 6.093136782e+00 8.089481664e+00 1.98 -2.564694771e-01 5.254882326e+00 7.147734047e+00 2.00 -7.267604198e-01 4.468100599e+00 6.261083950e+00 2.02 -1.161129812e+00 3.730169601e+00 5.426826592e+00 2.04 -1.561653871e+00 3.038589224e+00 4.642378645e+00 2.06 -1.930302002e+00 2.390976007e+00 3.905273177e+00 2.08 -2.268941854e+00 1.785058091e+00 3.213154780e+00 2.10 -2.579344162e+00 1.218670367e+00 2.563774872e+00 2.12 -2.863187373e+00 6.897498202e-01 1.954987194e+00 2.14 -3.122062081e+00 1.963310569e-01 1.384743483e+00 2.16 -3.357475254e+00 -2.634579930e-01 8.510892925e-01 2.18 -3.570854284e+00 -6.914001935e-01 3.521600058e-01 2.20 -3.763550852e+00 -1.089193162e+00 -1.138230163e-01 2.22 -3.936844624e+00 -1.458453065e+00 -5.485561300e-01 2.24 -4.091946776e+00 -1.800718251e+00 -9.536569449e-01 2.26 -4.230003364e+00 -2.117452746e+00 -1.330667738e+00 2.28 -4.352098539e+00 -2.410049597e+00 -1.681058719e+00 2.30 -4.459257615e+00 -2.679834074e+00 -2.006231161e+00 2.32 -4.552450005e+00 -2.928066747e+00 -2.307520419e+00 2.34 -4.632592045e+00 -3.155946424e+00 -2.586198813e+00 2.36 -4.700549700e+00 -3.364612969e+00 -2.843478393e+00 2.38 -4.757141085e+00 -3.555150002e+00 -3.080513607e+00 2.40 -4.803138862e+00 -3.728587479e+00 -3.298403836e+00 2.42 -4.839272485e+00 -3.885904169e+00 -3.498195844e+00 2.44 -4.866230296e+00 -4.028030016e+00 -3.680886115e+00 2.46 -4.884661449e+00 -4.155848398e+00 -3.847423098e+00 2.48 -4.895176730e+00 -4.270198304e+00 -3.998709356e+00 2.50 -4.898342494e+00 -4.371876395e+00 -4.135603628e+00 2.52 -4.894681897e+00 -4.461638985e+00 -4.258922798e+00 2.54 -4.884682042e+00 -4.540203938e+00 -4.369443791e+00 2.56 -4.868798891e+00 -4.608252477e+00 -4.467905375e+00 2.58 -4.847470596e+00 -4.666430909e+00 -4.555009902e+00 2.60 -4.821134977e+00 -4.715352282e+00 -4.631424963e+00 2.62 -4.790247301e+00 -4.755597965e+00 -4.697784977e+00 2.64 -4.755297474e+00 -4.787719152e+00 -4.754692709e+00 2.66 -4.716825602e+00 -4.812238307e+00 -4.802720731e+00 2.68 -4.675388665e+00 -4.829650536e+00 -4.842412745e+00 2.70 -4.631064070e+00 -4.840424906e+00 -4.874284601e+00 2.72 -4.584055504e+00 -4.845005693e+00 -4.898825509e+00 2.74 -4.534607414e+00 -4.843813586e+00 -4.916499472e+00 2.76 -4.482852119e+00 -4.837246824e+00 -4.927746706e+00 2.78 -4.428784787e+00 -4.825682292e+00 -4.932985058e+00 2.80 -4.372882940e+00 -4.809476554e+00 -4.932611443e+00 2.82 -4.315499394e+00 -4.788966855e+00 -4.927003293e+00 2.84 -4.256789931e+00 -4.764469560e+00 -4.916519993e+00 2.86 -4.196820922e+00 -4.736265188e+00 -4.901504233e+00 2.88 -4.135527894e+00 -4.704594608e+00 -4.882283196e+00 2.90 -4.072875795e+00 -4.669669629e+00 -4.859163475e+00 2.92 -4.009425705e+00 -4.631685122e+00 -4.832418197e+00 2.94 -3.945362754e+00 -4.590833048e+00 -4.802317629e+00 2.96 -3.880818366e+00 -4.547319291e+00 -4.769118722e+00 2.98 -3.815914746e+00 -4.501383551e+00 -4.733064479e+00 3.00 -3.750765410e+00 -4.453321823e+00 -4.694384625e+00 3.02 -3.685475676e+00 -4.403510064e+00 -4.653296257e+00 3.04 -3.620143148e+00 -4.352426407e+00 -4.610004454e+00 3.06 -3.554858154e+00 -4.300667077e+00 -4.564702866e+00 3.08 -3.489704177e+00 -4.248282084e+00 -4.517574272e+00 3.10 -3.424758254e+00 -4.194720363e+00 -4.468791117e+00 3.12 -3.360091358e+00 -4.140116486e+00 -4.418516018e+00 3.14 -3.295768756e+00 -4.084602607e+00 -4.366902251e+00 3.16 -3.231850354e+00 -4.028302822e+00 -4.314094217e+00 3.18 -3.168391016e+00 -3.971333588e+00 -4.260227883e+00 3.20 -3.105440871e+00 -3.913804113e+00 -4.205431200e+00 3.22 -3.043045604e+00 -3.855816737e+00 -4.149824513e+00 3.24 -2.981246724e+00 -3.797467287e+00 -4.093520936e+00 3.26 -2.920081828e+00 -3.738845421e+00 -4.036626611e+00 3.28 -2.859584839e+00 -3.680034948e+00 -3.979220694e+00 3.30 -2.799786246e+00 -3.621114142e+00 -3.921280003e+00 3.32 -2.740713310e+00 -3.562156031e+00 -3.862670163e+00 3.34 -2.682390283e+00 -3.503228680e+00 -3.803178995e+00 3.36 -2.624838591e+00 -3.444395452e+00 -3.742553177e+00 3.38 -2.568077027e+00 -3.385715267e+00 -3.680540862e+00 3.40 -2.512121917e+00 -3.327242836e+00 -3.616944143e+00 3.42 -2.456987291e+00 -3.269028892e+00 -3.551685528e+00 3.44 -2.402685030e+00 -3.211120410e+00 -3.484893442e+00 3.46 -2.349225018e+00 -3.153560808e+00 -3.417013331e+00 3.48 -2.296615278e+00 -3.096390146e+00 -3.348952303e+00 3.50 -2.244862097e+00 -3.039645313e+00 -3.282262328e+00 3.52 -2.193970155e+00 -2.983360203e+00 -3.219349710e+00 3.54 -2.143942635e+00 -2.927565883e+00 -3.163380627e+00 3.56 -2.094781335e+00 -2.872290753e+00 -3.110395755e+00 3.58 -2.046486767e+00 -2.817560699e+00 -3.057683245e+00 3.60 -1.999058255e+00 -2.763399233e+00 -3.005278622e+00 3.62 -1.952494026e+00 -2.709827637e+00 -2.953214782e+00 3.64 -1.906791292e+00 -2.656865085e+00 -2.901522126e+00 3.66 -1.861946335e+00 -2.604528773e+00 -2.850228698e+00 3.68 -1.817954577e+00 -2.552834030e+00 -2.799360309e+00 3.70 -1.774810654e+00 -2.501794434e+00 -2.748940657e+00 3.72 -1.732508483e+00 -2.451421913e+00 -2.698991443e+00 3.74 -1.691041320e+00 -2.401726848e+00 -2.649532479e+00 3.76 -1.650401801e+00 -2.352718168e+00 -2.600581793e+00 3.78 -1.610557096e+00 -2.304403437e+00 -2.552155726e+00 3.80 -1.571302413e+00 -2.256788940e+00 -2.504269026e+00 3.82 -1.532195372e+00 -2.209879764e+00 -2.456934940e+00 3.84 -1.492592568e+00 -2.163679878e+00 -2.410165297e+00 3.86 -1.451690012e+00 -2.118192197e+00 -2.363970590e+00 3.88 -1.408563701e+00 -2.073418659e+00 -2.318360052e+00 3.90 -1.362211059e+00 -2.029360285e+00 -2.273341728e+00 3.92 -1.311592964e+00 -1.986017244e+00 -2.228922550e+00 3.94 -1.255674504e+00 -1.943388907e+00 -2.185108396e+00 3.96 -1.193461646e+00 -1.901473905e+00 -2.141904156e+00 3.98 -1.124037520e+00 -1.860270181e+00 -2.099313795e+00 4.00 -1.046652144e+00 -1.819772686e+00 -2.057340404e+00 4.02 -9.611764025e-01 -1.779929303e+00 -2.015986258e+00 4.04 -8.701885882e-01 -1.740585193e+00 -1.975252862e+00 4.06 -7.851848955e-01 -1.701493647e+00 -1.935141009e+00 4.08 -7.326258090e-01 -1.662337231e+00 -1.895650815e+00 4.10 -7.156755011e-01 -1.622748600e+00 -1.856781771e+00 4.12 -6.995861025e-01 -1.582331852e+00 -1.818532781e+00 4.14 -6.838087864e-01 -1.540685628e+00 -1.780902200e+00 4.16 -6.682498060e-01 -1.497430155e+00 -1.743887876e+00 4.18 -6.527191872e-01 -1.452242528e+00 -1.707487181e+00 4.20 -6.369461465e-01 -1.404908415e+00 -1.671697046e+00 4.22 -6.205912078e-01 -1.355404818e+00 -1.636513994e+00 4.24 -6.032507783e-01 -1.304037508e+00 -1.601934166e+00 4.26 -5.844508802e-01 -1.251666657e+00 -1.567953357e+00 4.28 -5.636271998e-01 -1.200056454e+00 -1.534567035e+00 4.30 -5.400908859e-01 -1.152353165e+00 -1.501770371e+00 4.32 -5.129852730e-01 -1.113566297e+00 -1.469558263e+00 4.34 -4.812510918e-01 -1.088086258e+00 -1.437925357e+00 4.36 -4.436423355e-01 -1.065327133e+00 -1.406866070e+00 4.38 -3.988789871e-01 -1.042979120e+00 -1.376374610e+00 4.40 -3.460858500e-01 -1.021037735e+00 -1.346444996e+00 4.42 -2.857226217e-01 -9.994983845e-01 -1.317071075e+00 4.44 -2.213164836e-01 -9.783563788e-01 -1.288246539e+00 4.46 -1.635904574e-01 -9.576069425e-01 -1.259964943e+00 4.48 -1.442292367e-01 -9.372452243e-01 -1.232219720e+00 4.50 -1.415877550e-01 -9.172663070e-01 -1.205004193e+00 4.52 -1.390206152e-01 -8.976652163e-01 -1.178311593e+00 4.54 -1.365247792e-01 -8.784369296e-01 -1.152135065e+00 4.56 -1.340972459e-01 -8.595763837e-01 -1.126467688e+00 4.58 -1.317350633e-01 -8.410784826e-01 -1.101302480e+00 4.60 -1.294353392e-01 -8.229381042e-01 -1.076632414e+00 4.62 -1.271937436e-01 -8.051432923e-01 -1.052442152e+00 4.64 -1.249884202e-01 -7.876029709e-01 -1.028620618e+00 4.66 -1.227658609e-01 -7.700854169e-01 -1.004887663e+00 4.68 -1.204428651e-01 -7.522299420e-01 -9.808098671e-01 4.70 -1.179101574e-01 -7.335645178e-01 -9.558228954e-01 4.72 -1.150364162e-01 -7.135221483e-01 -9.292511155e-01 4.74 -1.116731051e-01 -6.914559094e-01 -9.003236698e-01 4.76 -1.076605448e-01 -6.666526283e-01 -8.681861552e-01 4.78 -1.028356972e-01 -6.383454847e-01 -8.319074169e-01 4.80 -9.704217464e-02 -6.057266018e-01 -7.904820708e-01 4.82 -9.014305648e-02 -5.679623311e-01 -7.428317628e-01 4.84 -8.203723779e-02 -5.242169955e-01 -6.878127406e-01 4.86 -7.268031763e-02 -4.736963637e-01 -6.242455684e-01 4.88 -6.211158299e-02 -4.157319995e-01 -5.509976568e-01 4.90 -5.048971365e-02 -3.499458345e-01 -4.671766541e-01 4.92 -3.814199347e-02 -2.765700728e-01 -3.725465484e-01 4.94 -2.563655597e-02 -1.970755689e-01 -2.683956982e-01 4.96 -1.389927619e-02 -1.154628930e-01 -1.593884291e-01 4.98 -4.437264643e-03 -4.125738470e-02 -5.796514314e-02 5.00 -8.975255824e-26 -7.712836769e-24 -8.326590360e-24 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 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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