# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Co # implementation = 2025--Sharifi-H--Cu-Ti-Co--LAMMPS--ipr1 # composition = CuTi3 # 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 2025-07-01 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 2.416629932e+02 nan nan 0.92 2.427801983e+02 nan nan 0.94 2.422913823e+02 nan nan 0.96 2.401587779e+02 nan nan 0.98 2.364539230e+02 2.406307244e+02 nan 1.00 2.313177610e+02 2.403224094e+02 nan 1.02 2.249313061e+02 2.386165067e+02 3.085711654e+02 1.04 2.174944492e+02 2.355527809e+02 3.031456539e+02 1.06 2.092138835e+02 2.312389230e+02 2.966922265e+02 1.08 2.003468599e+02 2.259711247e+02 2.894966119e+02 1.10 1.910813463e+02 2.199150460e+02 2.816647066e+02 1.12 1.815612136e+02 2.131712381e+02 2.732216145e+02 1.14 1.719161363e+02 2.058516336e+02 2.642262810e+02 1.16 1.622600709e+02 1.980713583e+02 2.547584822e+02 1.18 1.526908758e+02 1.899431519e+02 2.449093130e+02 1.20 1.432906948e+02 1.815736060e+02 2.347741789e+02 1.22 1.341267989e+02 1.730607804e+02 2.244477576e+02 1.24 1.252526965e+02 1.644928469e+02 2.140204933e+02 1.26 1.167094870e+02 1.559474874e+02 2.035762717e+02 1.28 1.085272942e+02 1.474918302e+02 1.931909987e+02 1.30 1.007266902e+02 1.391827272e+02 1.829318530e+02 1.32 9.332006116e+01 1.310672979e+02 1.728570381e+02 1.34 8.631288483e+01 1.231836865e+02 1.630159092e+02 1.36 7.970490232e+01 1.155618993e+02 1.534493456e+02 1.38 7.349117448e+01 1.082246730e+02 1.441902926e+02 1.40 6.766302098e+01 1.011883358e+02 1.352644042e+02 1.42 6.220884417e+01 9.446363856e+01 1.266907411e+02 1.44 5.711484322e+01 8.805653973e+01 1.184824899e+02 1.46 5.236562579e+01 8.196893078e+01 1.106476711e+02 1.48 4.794472578e+01 7.619929947e+01 1.031898134e+02 1.50 4.383503295e+01 7.074332750e+01 9.610855221e+01 1.52 4.001914560e+01 6.559442257e+01 8.940021651e+01 1.54 3.647967127e+01 6.074418835e+01 8.305839578e+01 1.56 3.319946033e+01 5.618283480e+01 7.707445056e+01 1.58 3.016178719e+01 5.189953444e+01 7.143796662e+01 1.60 2.735048866e+01 4.788274225e+01 6.613715565e+01 1.62 2.475006585e+01 4.412044353e+01 6.115920476e+01 1.64 2.234577093e+01 4.060035793e+01 5.649057885e+01 1.66 2.012368176e+01 3.731012138e+01 5.211727981e+01 1.68 1.807067518e+01 3.423743576e+01 4.802506606e+01 1.70 1.617442646e+01 3.137019005e+01 4.419963710e+01 1.72 1.442340837e+01 2.869655639e+01 4.062678643e+01 1.74 1.280687778e+01 2.620505942e+01 3.729252657e+01 1.76 1.131485377e+01 2.388462420e+01 3.418318971e+01 1.78 9.938088455e+00 2.172461323e+01 3.128550700e+01 1.80 8.668022214e+00 1.971485311e+01 2.858666947e+01 1.82 7.496734271e+00 1.784565296e+01 2.607437397e+01 1.84 6.416899369e+00 1.610783028e+01 2.373687388e+01 1.86 5.421747299e+00 1.449270792e+01 2.156299277e+01 1.88 4.505024826e+00 1.299209209e+01 1.954211291e+01 1.90 3.660957833e+00 1.159826575e+01 1.766417870e+01 1.92 2.884203902e+00 1.030397900e+01 1.591969438e+01 1.94 2.169811492e+00 9.102436408e+00 1.429971631e+01 1.96 1.513190631e+00 7.987281960e+00 1.279584096e+01 1.98 9.100864286e-01 6.952582087e+00 1.140018919e+01 2.00 3.565546594e-01 5.992804258e+00 1.010538339e+01 2.02 -1.510607573e-01 5.102790029e+00 8.904517572e+00 2.04 -6.161485645e-01 4.277727728e+00 7.791130772e+00 2.06 -1.041849409e+00 3.513129815e+00 6.759182539e+00 2.08 -1.431073635e+00 2.804813038e+00 5.803029590e+00 2.10 -1.786517663e+00 2.148880044e+00 4.917403774e+00 2.12 -2.110679406e+00 1.541701483e+00 4.097390635e+00 2.14 -2.405872557e+00 9.798991710e-01 3.338408975e+00 2.16 -2.674239767e+00 4.603304058e-01 2.636191500e+00 2.18 -2.917764904e+00 -1.992680959e-02 1.986766403e+00 2.20 -3.138284431e+00 -4.635876382e-01 1.386439744e+00 2.22 -3.337498004e+00 -8.731727709e-01 8.317786530e-01 2.24 -3.516978310e+00 -1.251021603e+00 3.195953497e-01 2.26 -3.678180239e+00 -1.599304595e+00 -1.530681296e-01 2.28 -3.822448601e+00 -1.920034377e+00 -5.889544424e-01 2.30 -3.951025168e+00 -2.215076244e+00 -9.906047417e-01 2.32 -4.065058171e+00 -2.486158553e+00 -1.360372545e+00 2.34 -4.165610980e+00 -2.734886243e+00 -1.700442439e+00 2.36 -4.253669727e+00 -2.962753082e+00 -2.012847046e+00 2.38 -4.330149210e+00 -3.171150006e+00 -2.299478261e+00 2.40 -4.395908771e+00 -3.361372571e+00 -2.562097293e+00 2.42 -4.451821030e+00 -3.534627867e+00 -2.802343998e+00 2.44 -4.498719554e+00 -3.692040887e+00 -3.021745524e+00 2.46 -4.537366242e+00 -3.834660431e+00 -3.221724317e+00 2.48 -4.568505320e+00 -3.963464559e+00 -3.403605563e+00 2.50 -4.592822120e+00 -4.079365637e+00 -3.568624075e+00 2.52 -4.610634730e+00 -4.183215004e+00 -3.717930687e+00 2.54 -4.622632692e+00 -4.275808251e+00 -3.852597951e+00 2.56 -4.629298876e+00 -4.357905977e+00 -3.973624533e+00 2.58 -4.631074178e+00 -4.430231488e+00 -4.081941413e+00 2.60 -4.628361178e+00 -4.493457408e+00 -4.178417185e+00 2.62 -4.621527481e+00 -4.548208923e+00 -4.263862409e+00 2.64 -4.610908752e+00 -4.595067310e+00 -4.339033656e+00 2.66 -4.596811494e+00 -4.634573184e+00 -4.404637258e+00 2.68 -4.579515572e+00 -4.667229487e+00 -4.461332795e+00 2.70 -4.559276509e+00 -4.693504265e+00 -4.509736323e+00 2.72 -4.536327579e+00 -4.713833208e+00 -4.550423384e+00 2.74 -4.510881709e+00 -4.728622011e+00 -4.583931787e+00 2.76 -4.483133211e+00 -4.738248541e+00 -4.610764200e+00 2.78 -4.453259347e+00 -4.743064843e+00 -4.631390556e+00 2.80 -4.421421759e+00 -4.743398985e+00 -4.646250282e+00 2.82 -4.387767763e+00 -4.739556766e+00 -4.655754377e+00 2.84 -4.352462553e+00 -4.731823284e+00 -4.660287337e+00 2.86 -4.317351947e+00 -4.720464390e+00 -4.660208948e+00 2.88 -4.286496836e+00 -4.705728023e+00 -4.655855946e+00 2.90 -4.248095672e+00 -4.687845443e+00 -4.647543565e+00 2.92 -4.206766857e+00 -4.667032371e+00 -4.635566975e+00 2.94 -4.164279294e+00 -4.643498541e+00 -4.620215374e+00 2.96 -4.120721683e+00 -4.617471568e+00 -4.601807567e+00 2.98 -4.076175781e+00 -4.589168142e+00 -4.580648588e+00 3.00 -4.030713726e+00 -4.558786378e+00 -4.557018079e+00 3.02 -3.984398715e+00 -4.526729740e+00 -4.531172305e+00 3.04 -3.937285613e+00 -4.495861546e+00 -4.503346016e+00 3.06 -3.889421483e+00 -4.467141553e+00 -4.473754162e+00 3.08 -3.840846038e+00 -4.429886220e+00 -4.442593484e+00 3.10 -3.791592048e+00 -4.391183191e+00 -4.410043978e+00 3.12 -3.741685666e+00 -4.351284862e+00 -4.376270246e+00 3.14 -3.691146727e+00 -4.310293115e+00 -4.341422753e+00 3.16 -3.639988999e+00 -4.268299942e+00 -4.305638969e+00 3.18 -3.588220406e+00 -4.225388149e+00 -4.269044441e+00 3.20 -3.535843250e+00 -4.181632015e+00 -4.231753770e+00 3.22 -3.482854426e+00 -4.137097874e+00 -4.193871513e+00 3.24 -3.429245648e+00 -4.091844650e+00 -4.155493021e+00 3.26 -3.375003706e+00 -4.045924345e+00 -4.116705200e+00 3.28 -3.320110743e+00 -3.999382473e+00 -4.077587223e+00 3.30 -3.264544583e+00 -3.952258452e+00 -4.038211176e+00 3.32 -3.208279096e+00 -3.904585967e+00 -3.998642663e+00 3.34 -3.151284627e+00 -3.856393292e+00 -3.958941347e+00 3.36 -3.093528487e+00 -3.807703588e+00 -3.919161466e+00 3.38 -3.034975543e+00 -3.758535182e+00 -3.879352290e+00 3.40 -2.975588907e+00 -3.708901829e+00 -3.839558554e+00 3.42 -2.915330771e+00 -3.658812972e+00 -3.799820848e+00 3.44 -2.854163412e+00 -3.608273989e+00 -3.760175978e+00 3.46 -2.792050409e+00 -3.557286460e+00 -3.720657297e+00 3.48 -2.728958105e+00 -3.505848428e+00 -3.681361485e+00 3.50 -2.664857359e+00 -3.453954697e+00 -3.643917080e+00 3.52 -2.599725617e+00 -3.401597138e+00 -3.611974741e+00 3.54 -2.533549328e+00 -3.348765040e+00 -3.578501432e+00 3.56 -2.466326724e+00 -3.295445504e+00 -3.539551904e+00 3.58 -2.398070941e+00 -3.241623889e+00 -3.500881429e+00 3.60 -2.328813469e+00 -3.187284329e+00 -3.462506202e+00 3.62 -2.258607838e+00 -3.132410335e+00 -3.424440818e+00 3.64 -2.187533456e+00 -3.076985496e+00 -3.386698420e+00 3.66 -2.115699406e+00 -3.020994297e+00 -3.349290831e+00 3.68 -2.043248015e+00 -2.964423072e+00 -3.312228677e+00 3.70 -1.970357900e+00 -2.907261104e+00 -3.275521488e+00 3.72 -1.897246167e+00 -2.849501881e+00 -3.239177798e+00 3.74 -1.824169408e+00 -2.791144532e+00 -3.203205218e+00 3.76 -1.751423111e+00 -2.732195413e+00 -3.167610513e+00 3.78 -1.679339121e+00 -2.672669857e+00 -3.132399651e+00 3.80 -1.608280884e+00 -2.612594055e+00 -3.097577858e+00 3.82 -1.538636300e+00 -2.552007013e+00 -3.063149650e+00 3.84 -1.470808197e+00 -2.490962550e+00 -3.029118869e+00 3.86 -1.405202655e+00 -2.429531224e+00 -2.995488704e+00 3.88 -1.342215646e+00 -2.367802095e+00 -2.962261716e+00 3.90 -1.282218697e+00 -2.305884187e+00 -2.929439858e+00 3.92 -1.225544460e+00 -2.243907496e+00 -2.897024498e+00 3.94 -1.172473200e+00 -2.182023375e+00 -2.865016443e+00 3.96 -1.123221230e+00 -2.120404137e+00 -2.833415969e+00 3.98 -1.077932217e+00 -2.059241711e+00 -2.802222851e+00 4.00 -1.036672052e+00 -1.998745228e+00 -2.771436404e+00 4.02 -1.001625335e+00 -1.939137479e+00 -2.741055520e+00 4.04 -1.015538579e+00 -1.880650233e+00 -2.711078711e+00 4.06 -1.762025455e+00 -1.823518511e+00 -2.681504147e+00 4.08 -1.646872436e+00 -1.767974020e+00 -2.652329702e+00 4.10 -1.609518259e+00 -1.714238027e+00 -2.623552988e+00 4.12 -1.582477993e+00 -1.662514057e+00 -2.595171384e+00 4.14 -1.555775533e+00 -1.612980848e+00 -2.567182068e+00 4.16 -1.529413601e+00 -1.565786040e+00 -2.539582037e+00 4.18 -1.503394602e+00 -1.521041002e+00 -2.512368120e+00 4.20 -1.477720641e+00 -1.478817210e+00 -2.485536995e+00 4.22 -1.452393548e+00 -1.439144406e+00 -2.459085194e+00 4.24 -1.427414889e+00 -1.402010672e+00 -2.433009111e+00 4.26 -1.402785989e+00 -1.366534592e+00 -2.407305007e+00 4.28 -1.378507940e+00 -1.316771906e+00 -2.381969011e+00 4.30 -1.354581616e+00 -1.217108879e+00 -2.356997136e+00 4.32 -1.331007684e+00 -1.075714289e+00 -2.332385279e+00 4.34 -1.307786618e+00 -1.024565032e+00 -2.308129237e+00 4.36 -1.284918705e+00 -1.007345995e+00 -2.284224720e+00 4.38 -1.262404060e+00 -9.905639885e-01 -2.260667368e+00 4.40 -1.239176007e+00 -9.741905360e-01 -2.237452767e+00 4.42 -1.196038604e+00 -9.582050381e-01 -2.214576476e+00 4.44 -1.079245305e+00 -9.425929229e-01 -2.192034044e+00 4.46 -8.447206442e-01 -9.273440801e-01 -2.169821039e+00 4.48 -7.208556002e-01 -9.124515938e-01 -2.147933072e+00 4.50 -7.103044632e-01 -8.979107655e-01 -2.126365822e+00 4.52 -6.999336452e-01 -8.837183904e-01 -2.105115068e+00 4.54 -6.897428490e-01 -8.698722442e-01 -2.084176712e+00 4.56 -6.797317862e-01 -8.563707333e-01 -2.063546807e+00 4.58 -6.699001745e-01 -8.432126646e-01 -2.043221584e+00 4.60 -6.602477343e-01 -8.303970968e-01 -2.023197477e+00 4.62 -6.507741845e-01 -8.179232470e-01 -2.003471142e+00 4.64 -6.414792372e-01 -8.057904283e-01 -1.984039482e+00 4.66 -6.323625915e-01 -7.939980064e-01 -1.964899656e+00 4.68 -6.234239263e-01 -7.825453645e-01 -1.946049095e+00 4.70 -6.146628917e-01 -7.714318714e-01 -1.927485505e+00 4.72 -6.060790991e-01 -7.606568493e-01 -1.909206861e+00 4.74 -5.976721098e-01 -7.502195382e-01 -1.891211405e+00 4.76 -5.894414218e-01 -7.401190578e-01 -1.873497619e+00 4.78 -5.813864545e-01 -7.303543639e-01 -1.856064196e+00 4.80 -5.735065321e-01 -7.209241999e-01 -1.838910003e+00 4.82 -5.658008639e-01 -7.118270432e-01 -1.822034020e+00 4.84 -5.582685233e-01 -7.030610447e-01 -1.805435278e+00 4.86 -5.509084230e-01 -6.946239623e-01 -1.789112770e+00 4.88 -5.437192890e-01 -6.865130879e-01 -1.773065353e+00 4.90 -5.366996311e-01 -6.787251670e-01 -1.757291638e+00 4.92 -5.285950527e-01 -6.695816656e-01 -1.738420974e+00 4.94 -5.033770396e-01 -6.376484930e-01 -1.672562244e+00 4.96 -4.192053506e-01 -5.276359895e-01 -1.435961562e+00 4.98 -2.253469495e-01 -2.775426705e-01 -8.298598021e-01 5.00 -6.960752631e-24 -9.352458745e-23 -2.181628800e-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 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 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