# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Mendelev-M-I--Ni-Ti # implementation = 2024--Mendelev-M-I--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 2024-11-27 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 1.475986908e+04 nan nan 1.06 1.360123843e+04 nan nan 1.08 1.252817538e+04 nan nan 1.10 1.153303209e+04 nan nan 1.12 1.060892595e+04 nan nan 1.14 9.749701346e+03 nan nan 1.16 8.949821914e+03 1.342342928e+04 1.515389178e+04 1.18 8.204298852e+03 1.244861533e+04 1.409096288e+04 1.20 7.508633823e+03 1.153870404e+04 1.309880447e+04 1.22 6.858800063e+03 1.068847841e+04 1.217175199e+04 1.24 6.251146939e+03 9.893225735e+03 1.130460394e+04 1.26 5.682337408e+03 9.148664249e+03 1.049262632e+04 1.28 5.149333869e+03 8.450954422e+03 9.731533237e+03 1.30 4.649416715e+03 7.796506493e+03 9.017423950e+03 1.32 4.180142123e+03 7.182012931e+03 8.346747301e+03 1.34 3.739228317e+03 6.604460043e+03 7.716274256e+03 1.36 3.324590757e+03 6.061107258e+03 7.123059416e+03 1.38 2.934327390e+03 5.549471424e+03 6.564419749e+03 1.40 2.566697063e+03 5.067290189e+03 6.037931758e+03 1.42 2.220092735e+03 4.612499129e+03 5.541408074e+03 1.44 1.893031733e+03 4.183213822e+03 5.072777934e+03 1.46 1.586798674e+03 3.777707675e+03 4.630129723e+03 1.48 1.307392493e+03 3.394397552e+03 4.211702572e+03 1.50 1.050943139e+03 3.031849726e+03 3.815875594e+03 1.52 8.138289639e+02 2.688693658e+03 3.441159120e+03 1.54 5.932691584e+02 2.363651977e+03 3.086174924e+03 1.56 4.124647664e+02 2.055545803e+03 2.749647515e+03 1.58 2.864710020e+02 1.763317743e+03 2.430403813e+03 1.60 1.993951103e+02 1.491687699e+03 2.127356674e+03 1.62 1.397573067e+02 1.241943381e+03 1.839494390e+03 1.64 9.931084231e+01 1.010695414e+03 1.569157397e+03 1.66 7.215808631e+01 7.952981913e+02 1.320320665e+03 1.68 5.410517533e+01 5.936688472e+02 1.089838002e+03 1.70 4.219057704e+01 4.252398457e+02 8.750906858e+02 1.72 3.434061970e+01 3.042409498e+02 6.740248206e+02 1.74 2.912034096e+01 2.179361728e+02 4.915799603e+02 1.76 2.555394297e+01 1.568401347e+02 3.549870788e+02 1.78 2.299155195e+01 1.139426277e+02 2.563156138e+02 1.80 2.100826849e+01 8.408295231e+01 1.855242230e+02 1.82 1.933410926e+01 6.348101017e+01 1.351188075e+02 1.84 1.780443920e+01 4.937871190e+01 9.952309956e+01 1.86 1.632473555e+01 3.977770106e+01 7.460061064e+01 1.88 1.484687221e+01 3.324395484e+01 5.729650825e+01 1.90 1.334589736e+01 2.875766949e+01 4.536827192e+01 1.92 1.181844840e+01 2.560357846e+01 3.718118169e+01 1.94 1.027788632e+01 2.328833416e+01 3.155319209e+01 1.96 8.742642269e+00 2.147618356e+01 2.763778164e+01 1.98 7.244155152e+00 1.994328716e+01 2.483604810e+01 2.00 5.809850388e+00 1.854564446e+01 2.273137693e+01 2.02 4.452887835e+00 1.719563935e+01 2.104075894e+01 2.04 3.182911411e+00 1.584456015e+01 1.957852111e+01 2.06 2.006143155e+00 1.447011444e+01 1.822949614e+01 2.08 9.256750943e-01 1.306764402e+01 1.692645187e+01 2.10 -5.802638443e-02 1.164924570e+01 1.563245022e+01 2.12 -9.466325678e-01 1.022814862e+01 1.432570628e+01 2.14 -1.743530138e+00 8.816227063e+00 1.299783044e+01 2.16 -2.453365334e+00 7.429569546e+00 1.165362710e+01 2.18 -3.081615126e+00 6.083602370e+00 1.030271514e+01 2.20 -3.634240415e+00 4.791107959e+00 8.957177421e+00 2.22 -4.117404152e+00 3.561938807e+00 7.630070327e+00 2.24 -4.537271994e+00 2.403247875e+00 6.334180544e+00 2.26 -4.899947353e+00 1.319808308e+00 5.080777729e+00 2.28 -5.211399392e+00 3.143618913e-01 3.879194834e+00 2.30 -5.477244541e+00 -6.120518997e-01 2.736819159e+00 2.32 -5.702507069e+00 -1.459810372e+00 1.659185801e+00 2.34 -5.891278132e+00 -2.230304463e+00 6.500684905e-01 2.36 -6.047365612e+00 -2.925508404e+00 -2.882518329e-01 2.38 -6.176168441e+00 -3.548041318e+00 -1.154789257e+00 2.40 -6.282703077e+00 -4.101218621e+00 -1.949638543e+00 2.42 -6.367139278e+00 -4.584079905e+00 -2.666524155e+00 2.44 -6.429069431e+00 -4.997208149e+00 -3.301176634e+00 2.46 -6.470918159e+00 -5.346754780e+00 -3.857828761e+00 2.48 -6.495880669e+00 -5.638933583e+00 -4.341454030e+00 2.50 -6.507580528e+00 -5.879885840e+00 -4.757541454e+00 2.52 -6.509317714e+00 -6.075599268e+00 -5.111890896e+00 2.54 -6.502991400e+00 -6.231606014e+00 -5.410439298e+00 2.56 -6.488987521e+00 -6.352565545e+00 -5.659115027e+00 2.58 -6.466554756e+00 -6.443372852e+00 -5.863727374e+00 2.60 -6.434517978e+00 -6.509819867e+00 -6.029842117e+00 2.62 -6.392589358e+00 -6.556269788e+00 -6.162357221e+00 2.64 -6.341595230e+00 -6.584881754e+00 -6.265661888e+00 2.66 -6.283003722e+00 -6.597588309e+00 -6.344819401e+00 2.68 -6.218554473e+00 -6.596881141e+00 -6.404805496e+00 2.70 -6.149780753e+00 -6.585595943e+00 -6.448281878e+00 2.72 -6.077719690e+00 -6.566698889e+00 -6.476138993e+00 2.74 -6.003200436e+00 -6.542980868e+00 -6.489557341e+00 2.76 -5.927090053e+00 -6.516450865e+00 -6.490513909e+00 2.78 -5.850324435e+00 -6.487954523e+00 -6.481531790e+00 2.80 -5.773864621e+00 -6.457230412e+00 -6.465445383e+00 2.82 -5.698488380e+00 -6.422994563e+00 -6.444948688e+00 2.84 -5.624684162e+00 -6.383553173e+00 -6.421968353e+00 2.86 -5.552619228e+00 -6.337853240e+00 -6.397354937e+00 2.88 -5.482104700e+00 -6.285816171e+00 -6.371048978e+00 2.90 -5.412538851e+00 -6.228128340e+00 -6.342285954e+00 2.92 -5.343094668e+00 -6.166018873e+00 -6.310182169e+00 2.94 -5.273189212e+00 -6.100928323e+00 -6.274429478e+00 2.96 -5.202537409e+00 -6.034253645e+00 -6.235253310e+00 2.98 -5.131091134e+00 -5.967129912e+00 -6.193251758e+00 3.00 -5.058976811e+00 -5.900287838e+00 -6.149265640e+00 3.02 -4.986448341e+00 -5.834113056e+00 -6.104121663e+00 3.04 -4.913838833e+00 -5.768740790e+00 -6.058371344e+00 3.06 -4.841502901e+00 -5.704171340e+00 -6.012294493e+00 3.08 -4.769785007e+00 -5.640334312e+00 -5.965918752e+00 3.10 -4.699007561e+00 -5.577122633e+00 -5.919030901e+00 3.12 -4.629461932e+00 -5.514420273e+00 -5.871158411e+00 3.14 -4.561393923e+00 -5.452126524e+00 -5.821566454e+00 3.16 -4.494999872e+00 -5.390176667e+00 -5.769588289e+00 3.18 -4.430429353e+00 -5.328558637e+00 -5.714861096e+00 3.20 -4.367791945e+00 -5.267327126e+00 -5.657310288e+00 3.22 -4.307165759e+00 -5.206610233e+00 -5.597121822e+00 3.24 -4.248588369e+00 -5.146558508e+00 -5.534645326e+00 3.26 -4.192044736e+00 -5.087276590e+00 -5.470288033e+00 3.28 -4.137473470e+00 -5.028792837e+00 -5.404482265e+00 3.30 -4.084775589e+00 -4.971026452e+00 -5.337665476e+00 3.32 -4.033823480e+00 -4.913750567e+00 -5.270265382e+00 3.34 -3.984469818e+00 -4.856660619e+00 -5.202690040e+00 3.36 -3.936556109e+00 -4.799570220e+00 -5.135322807e+00 3.38 -3.889920606e+00 -4.742424950e+00 -5.068522262e+00 3.40 -3.844405840e+00 -4.685266822e+00 -5.002627202e+00 3.42 -3.799865565e+00 -4.628203755e+00 -4.937951056e+00 3.44 -3.756170994e+00 -4.571384588e+00 -4.874720003e+00 3.46 -3.713216299e+00 -4.514979993e+00 -4.813057824e+00 3.48 -3.670920624e+00 -4.459165752e+00 -4.753010603e+00 3.50 -3.629219127e+00 -4.404101379e+00 -4.694559052e+00 3.52 -3.588053902e+00 -4.349917292e+00 -4.637632452e+00 3.54 -3.547370028e+00 -4.296709575e+00 -4.582124876e+00 3.56 -3.507111949e+00 -4.244539590e+00 -4.527909580e+00 3.58 -3.467219864e+00 -4.193438598e+00 -4.474851312e+00 3.60 -3.427626555e+00 -4.143417664e+00 -4.422816431e+00 3.62 -3.388255170e+00 -4.094482181e+00 -4.371680810e+00 3.64 -3.349018510e+00 -4.046633244e+00 -4.321335478e+00 3.66 -3.309820441e+00 -3.999854064e+00 -4.271689986e+00 3.68 -3.270560114e+00 -3.954110873e+00 -4.222673524e+00 3.70 -3.231139597e+00 -3.909354589e+00 -4.174233804e+00 3.72 -3.191469122e+00 -3.865517993e+00 -4.126333774e+00 3.74 -3.151460806e+00 -3.822516678e+00 -4.078946240e+00 3.76 -3.111027679e+00 -3.780253078e+00 -4.032046491e+00 3.78 -3.070085815e+00 -3.738620550e+00 -3.985603043e+00 3.80 -3.028556609e+00 -3.697507278e+00 -3.939566651e+00 3.82 -2.986369135e+00 -3.656799914e+00 -3.893857756e+00 3.84 -2.943462552e+00 -3.616386881e+00 -3.848359203e+00 3.86 -2.899786474e+00 -3.576161255e+00 -3.802959884e+00 3.88 -2.855298157e+00 -3.536023201e+00 -3.757590343e+00 3.90 -2.809962523e+00 -3.495881906e+00 -3.712215229e+00 3.92 -2.763753165e+00 -3.455657008e+00 -3.666824396e+00 3.94 -2.716653283e+00 -3.415279501e+00 -3.621426410e+00 3.96 -2.668656521e+00 -3.374692141e+00 -3.576044804e+00 3.98 -2.619767694e+00 -3.333849364e+00 -3.530717443e+00 4.00 -2.570003393e+00 -3.292716770e+00 -3.485498786e+00 4.02 -2.519392439e+00 -3.251270219e+00 -3.440453829e+00 4.04 -2.467976188e+00 -3.209494615e+00 -3.395642878e+00 4.06 -2.415808646e+00 -3.167382458e+00 -3.351117591e+00 4.08 -2.362956393e+00 -3.124932273e+00 -3.306919967e+00 4.10 -2.309498282e+00 -3.082147025e+00 -3.263081949e+00 4.12 -2.255524913e+00 -3.039032648e+00 -3.219625547e+00 4.14 -2.201137836e+00 -2.995596842e+00 -3.176563392e+00 4.16 -2.146448468e+00 -2.951848297e+00 -3.133899597e+00 4.18 -2.091576728e+00 -2.907796508e+00 -3.091630842e+00 4.20 -2.036649325e+00 -2.863452392e+00 -3.049747539e+00 4.22 -1.981797690e+00 -2.818829889e+00 -3.008234977e+00 4.24 -1.927155564e+00 -2.773948656e+00 -2.967074312e+00 4.26 -1.872856135e+00 -2.728834457e+00 -2.926243210e+00 4.28 -1.819028804e+00 -2.683515167e+00 -2.885715276e+00 4.30 -1.765795452e+00 -2.638019739e+00 -2.845459402e+00 4.32 -1.713266230e+00 -2.592378054e+00 -2.805440559e+00 4.34 -1.661534878e+00 -2.546620735e+00 -2.765620806e+00 4.36 -1.610673437e+00 -2.500778920e+00 -2.725960280e+00 4.38 -1.560726445e+00 -2.454883991e+00 -2.686418165e+00 4.40 -1.511704541e+00 -2.408967249e+00 -2.646953607e+00 4.42 -1.463577730e+00 -2.363059539e+00 -2.607526567e+00 4.44 -1.416286941e+00 -2.317191021e+00 -2.568098603e+00 4.46 -1.369788883e+00 -2.271392087e+00 -2.528633553e+00 4.48 -1.324065504e+00 -2.225693857e+00 -2.489098140e+00 4.50 -1.279117959e+00 -2.180127649e+00 -2.449462460e+00 4.52 -1.234960356e+00 -2.134724257e+00 -2.409700377e+00 4.54 -1.191618403e+00 -2.089513071e+00 -2.369789807e+00 4.56 -1.149119651e+00 -2.044521031e+00 -2.329712895e+00 4.58 -1.107499550e+00 -1.999771402e+00 -2.289456099e+00 4.60 -1.066782971e+00 -1.955282368e+00 -2.249010166e+00 4.62 -1.027013552e+00 -1.911065416e+00 -2.208370032e+00 4.64 -9.881787218e-01 -1.867123534e+00 -2.167534633e+00 4.66 -9.502867952e-01 -1.823449136e+00 -2.126506659e+00 4.68 -9.135411304e-01 -1.780021798e+00 -2.085292267e+00 4.70 -8.780870499e-01 -1.736808479e+00 -2.043900726e+00 4.72 -8.440031876e-01 -1.693779422e+00 -2.002344085e+00 4.74 -8.108999358e-01 -1.650918488e+00 -1.960636860e+00 4.76 -7.785112494e-01 -1.608221765e+00 -1.918795668e+00 4.78 -7.467274083e-01 -1.565695658e+00 -1.876839071e+00 4.80 -7.155320190e-01 -1.523355168e+00 -1.834787323e+00 4.82 -6.849887525e-01 -1.481222323e+00 -1.792662411e+00 4.84 -6.553521327e-01 -1.439324942e+00 -1.750488151e+00 4.86 -6.266387936e-01 -1.397695134e+00 -1.708290475e+00 4.88 -5.990367116e-01 -1.356368444e+00 -1.666097958e+00 4.90 -5.727856334e-01 -1.315383186e+00 -1.623942469e+00 4.92 -5.480138850e-01 -1.274777729e+00 -1.581858586e+00 4.94 -5.247815812e-01 -1.234593971e+00 -1.539882560e+00 4.96 -5.032075942e-01 -1.194870094e+00 -1.498051857e+00 4.98 -4.828410009e-01 -1.155648370e+00 -1.456405019e+00 5.00 -4.632177680e-01 -1.116964340e+00 -1.414981809e+00 5.02 -4.440325926e-01 -1.078859211e+00 -1.373822444e+00 5.04 -4.250987185e-01 -1.041364565e+00 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