# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Ti # implementation = 2025--Sharifi-H--Fe-Ti--LAMMPS--ipr1 # composition = Fe3Ti # 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 5.032835453e+02 nan nan 0.92 4.561146630e+02 nan nan 0.94 4.127940845e+02 nan nan 0.96 3.732362957e+02 nan nan 0.98 3.372716076e+02 4.842067851e+02 nan 1.00 3.044571006e+02 4.455366975e+02 nan 1.02 2.741296563e+02 4.080046253e+02 4.742490287e+02 1.04 2.462833891e+02 3.721221206e+02 4.363146102e+02 1.06 2.208706413e+02 3.382719523e+02 3.996774137e+02 1.08 1.977914997e+02 3.066683288e+02 3.648084683e+02 1.10 1.769134992e+02 2.774028992e+02 3.319974461e+02 1.12 1.580858714e+02 2.504798496e+02 3.013992055e+02 1.14 1.411497081e+02 2.258425337e+02 2.730698490e+02 1.16 1.259450747e+02 2.033935561e+02 2.469945526e+02 1.18 1.123158449e+02 1.830097628e+02 2.231088861e+02 1.20 1.001128642e+02 1.645533213e+02 2.013150528e+02 1.22 8.919589626e+01 1.478797962e+02 1.814941487e+02 1.24 7.943468679e+01 1.328439205e+02 1.635153102e+02 1.26 7.070940262e+01 1.193036226e+02 1.472424567e+02 1.28 6.291063473e+01 1.071227344e+02 1.325391633e+02 1.30 5.593910584e+01 9.617271425e+01 1.192721003e+02 1.32 4.970518640e+01 8.633364119e+01 1.073133763e+02 1.34 4.412829229e+01 7.749467604e+01 9.654205201e+01 1.36 3.913623248e+01 6.955414324e+01 8.684503321e+01 1.38 3.466452771e+01 6.241934486e+01 7.811750283e+01 1.40 3.065573302e+01 5.600619625e+01 7.026302062e+01 1.42 2.705878215e+01 5.023874748e+01 6.319338663e+01 1.44 2.382836390e+01 4.504863783e+01 5.682833495e+01 1.46 2.092433992e+01 4.037451981e+01 5.109512474e+01 1.48 1.831120584e+01 3.616147603e+01 4.592806590e+01 1.50 1.595759719e+01 3.236044710e+01 4.126801053e+01 1.52 1.383584082e+01 2.892768402e+01 3.706183572e+01 1.54 1.192155051e+01 2.582422903e+01 3.326193019e+01 1.56 1.019325429e+01 2.301542923e+01 2.982569844e+01 1.58 8.632062300e+00 2.047048862e+01 2.671508988e+01 1.60 7.221359597e+00 1.816205826e+01 2.389615583e+01 1.62 5.946517359e+00 1.606586489e+01 2.133863701e+01 1.64 4.794544282e+00 1.416037515e+01 1.901558592e+01 1.66 3.753777299e+00 1.242649316e+01 1.690302296e+01 1.68 2.813727448e+00 1.084728984e+01 1.497962198e+01 1.70 1.964956527e+00 9.407760593e+00 1.322642533e+01 1.72 1.198966748e+00 8.094603433e+00 1.162658671e+01 1.74 5.081023425e-01 6.895978667e+00 1.016514071e+01 1.76 -1.145408500e-01 5.801307389e+00 8.828795439e+00 1.78 -6.751935641e-01 4.801130039e+00 7.605742123e+00 1.80 -1.179478920e+00 3.886979637e+00 6.485479895e+00 1.82 -1.632474608e+00 3.051273957e+00 5.458662454e+00 1.84 -2.038768497e+00 2.287215484e+00 4.516964065e+00 1.86 -2.402506066e+00 1.588701550e+00 3.652963031e+00 1.88 -2.727415780e+00 9.502483527e-01 2.860039648e+00 1.90 -3.016862136e+00 3.669241866e-01 2.132282917e+00 1.92 -3.273895824e+00 -1.657095516e-01 1.464410620e+00 1.94 -3.501284255e+00 -6.516505011e-01 8.516994897e-01 1.96 -3.701538657e+00 -1.094501380e+00 2.899238568e-01 1.98 -3.876939305e+00 -1.497513280e+00 -2.247021738e-01 2.00 -4.029569238e+00 -1.863653635e+00 -6.956200131e-01 2.02 -4.161344302e+00 -2.195674022e+00 -1.126014408e+00 2.04 -4.274025405e+00 -2.496133616e+00 -1.518839256e+00 2.06 -4.369234136e+00 -2.767404410e+00 -1.876834720e+00 2.08 -4.448477714e+00 -3.011682819e+00 -2.202541093e+00 2.10 -4.513190517e+00 -3.230993089e+00 -2.498300318e+00 2.12 -4.564698079e+00 -3.427207703e+00 -2.766280926e+00 2.14 -4.604214247e+00 -3.602064538e+00 -3.008499318e+00 2.16 -4.632850904e+00 -3.757176681e+00 -3.226832444e+00 2.18 -4.651625946e+00 -3.894041443e+00 -3.423025685e+00 2.20 -4.661470905e+00 -4.014048727e+00 -3.598701451e+00 2.22 -4.663238132e+00 -4.118488775e+00 -3.755367951e+00 2.24 -4.657707397e+00 -4.208559332e+00 -3.894427297e+00 2.26 -4.645591930e+00 -4.285372296e+00 -4.017183057e+00 2.28 -4.627543968e+00 -4.349959878e+00 -4.124847228e+00 2.30 -4.604159839e+00 -4.403280303e+00 -4.218546709e+00 2.32 -4.575984631e+00 -4.446227137e+00 -4.299335017e+00 2.34 -4.543516471e+00 -4.479652888e+00 -4.368224296e+00 2.36 -4.507210456e+00 -4.504354673e+00 -4.426163781e+00 2.38 -4.467482270e+00 -4.521069023e+00 -4.474031282e+00 2.40 -4.424711496e+00 -4.530476422e+00 -4.512638519e+00 2.42 -4.379244671e+00 -4.533205518e+00 -4.542736086e+00 2.44 -4.331398091e+00 -4.529837022e+00 -4.565018037e+00 2.46 -4.281460364e+00 -4.520907238e+00 -4.580126036e+00 2.48 -4.229694394e+00 -4.506910400e+00 -4.588651804e+00 2.50 -4.176339649e+00 -4.488302054e+00 -4.591141198e+00 2.52 -4.121614525e+00 -4.465502953e+00 -4.588099161e+00 2.54 -4.065718125e+00 -4.438901686e+00 -4.579992825e+00 2.56 -4.008831866e+00 -4.408857068e+00 -4.567254310e+00 2.58 -3.951120947e+00 -4.375700345e+00 -4.550283319e+00 2.60 -3.892735682e+00 -4.339737257e+00 -4.529449549e+00 2.62 -3.833812731e+00 -4.301249927e+00 -4.505094912e+00 2.64 -3.774476234e+00 -4.260498628e+00 -4.477535599e+00 2.66 -3.714838855e+00 -4.217723419e+00 -4.447063996e+00 2.68 -3.655002746e+00 -4.173145652e+00 -4.413950453e+00 2.70 -3.595060444e+00 -4.126969379e+00 -4.378444938e+00 2.72 -3.535095682e+00 -4.079382654e+00 -4.340778555e+00 2.74 -3.475184142e+00 -4.030558737e+00 -4.301164964e+00 2.76 -3.415394146e+00 -3.980657211e+00 -4.259801687e+00 2.78 -3.355787273e+00 -3.929825013e+00 -4.216871319e+00 2.80 -3.296418940e+00 -3.878197385e+00 -4.172542637e+00 2.82 -3.237338922e+00 -3.825898755e+00 -4.126971626e+00 2.84 -3.178591649e+00 -3.773043540e+00 -4.080302420e+00 2.86 -3.120205378e+00 -3.719736894e+00 -4.032668163e+00 2.88 -3.062181621e+00 -3.666075402e+00 -3.984191808e+00 2.90 -3.004636848e+00 -3.612147711e+00 -3.934986850e+00 2.92 -2.947572809e+00 -3.558035137e+00 -3.885158010e+00 2.94 -2.891001616e+00 -3.503812217e+00 -3.834801863e+00 2.96 -2.834945161e+00 -3.449547235e+00 -3.784007432e+00 2.98 -2.779422693e+00 -3.395302718e+00 -3.732856738e+00 3.00 -2.724451097e+00 -3.341135901e+00 -3.681425309e+00 3.02 -2.670045175e+00 -3.287099038e+00 -3.629782657e+00 3.04 -2.616217909e+00 -3.233238258e+00 -3.577992725e+00 3.06 -2.562980740e+00 -3.179596271e+00 -3.526114291e+00 3.08 -2.510343836e+00 -3.126221128e+00 -3.474201345e+00 3.10 -2.458316375e+00 -3.073145172e+00 -3.422303444e+00 3.12 -2.406906832e+00 -3.020402211e+00 -3.370466030e+00 3.14 -2.356123275e+00 -2.968023452e+00 -3.318730729e+00 3.16 -2.305973671e+00 -2.916037666e+00 -3.267135627e+00 3.18 -2.256466195e+00 -2.864471425e+00 -3.215715526e+00 3.20 -2.207609541e+00 -2.813349297e+00 -3.164502186e+00 3.22 -2.159413214e+00 -2.762694000e+00 -3.113524543e+00 3.24 -2.111887803e+00 -2.712526501e+00 -3.062808917e+00 3.26 -2.065045201e+00 -2.662866069e+00 -3.012379213e+00 3.28 -2.018898756e+00 -2.613730269e+00 -2.962257100e+00 3.30 -1.973463317e+00 -2.565134914e+00 -2.912462185e+00 3.32 -1.928755158e+00 -2.517093979e+00 -2.863012187e+00 3.34 -1.884791730e+00 -2.469619503e+00 -2.813923090e+00 3.36 -1.841591249e+00 -2.422721495e+00 -2.765209305e+00 3.38 -1.799172088e+00 -2.376407866e+00 -2.716883822e+00 3.40 -1.757551997e+00 -2.330684433e+00 -2.668958358e+00 3.42 -1.716747192e+00 -2.285554982e+00 -2.621443518e+00 3.44 -1.676771353e+00 -2.241021425e+00 -2.574348940e+00 3.46 -1.637634643e+00 -2.197084048e+00 -2.527683457e+00 3.48 -1.599342820e+00 -2.153741823e+00 -2.481450949e+00 3.50 -1.561896549e+00 -2.110992786e+00 -2.435546456e+00 3.52 -1.525291017e+00 -2.068834441e+00 -2.389676366e+00 3.54 -1.489515884e+00 -2.027264155e+00 -2.344325549e+00 3.56 -1.454555608e+00 -1.986279536e+00 -2.299877065e+00 3.58 -1.420390116e+00 -1.945878756e+00 -2.255902220e+00 3.60 -1.386995759e+00 -1.906060808e+00 -2.212409061e+00 3.62 -1.354346448e+00 -1.866825687e+00 -2.169406192e+00 3.64 -1.322414860e+00 -1.828174499e+00 -2.126902912e+00 3.66 -1.291173610e+00 -1.790109486e+00 -2.084909294e+00 3.68 -1.260596265e+00 -1.752633996e+00 -2.043436235e+00 3.70 -1.230658149e+00 -1.715752379e+00 -2.002495426e+00 3.72 -1.201336882e+00 -1.679469834e+00 -1.962099257e+00 3.74 -1.172612651e+00 -1.643792190e+00 -1.922260630e+00 3.76 -1.144468236e+00 -1.608725650e+00 -1.882992676e+00 3.78 -1.116888839e+00 -1.574276471e+00 -1.844308384e+00 3.80 -1.089861768e+00 -1.540450607e+00 -1.806220140e+00 3.82 -1.063376061e+00 -1.507253318e+00 -1.768739199e+00 3.84 -1.037422083e+00 -1.474688755e+00 -1.731875120e+00 3.86 -1.011991164e+00 -1.442759560e+00 -1.695635204e+00 3.88 -9.870752909e-01 -1.411466491e+00 -1.660023967e+00 3.90 -9.626668685e-01 -1.380808122e+00 -1.625042712e+00 3.92 -9.387585545e-01 -1.350780630e+00 -1.590689225e+00 3.94 -9.153431487e-01 -1.321377701e+00 -1.556957645e+00 3.96 -8.924135287e-01 -1.292590572e+00 -1.523838512e+00 3.98 -8.699626147e-01 -1.264408197e+00 -1.491319006e+00 4.00 -8.479833531e-01 -1.236817541e+00 -1.459383357e+00 4.02 -8.271799747e-01 -1.209803969e+00 -1.428013395e+00 4.04 -8.142942289e-01 -1.183351705e+00 -1.397189191e+00 4.06 -6.953330101e-01 -1.157444318e+00 -1.366889749e+00 4.08 -4.819310805e-01 -1.132065202e+00 -1.337093682e+00 4.10 -4.692397141e-01 -1.107198014e+00 -1.307779827e+00 4.12 -4.549287021e-01 -1.082827046e+00 -1.278927773e+00 4.14 -4.409230924e-01 -1.058937505e+00 -1.250518253e+00 4.16 -4.272190806e-01 -1.035515699e+00 -1.222533408e+00 4.18 -4.138128933e-01 -1.012549123e+00 -1.194956910e+00 4.20 -4.007007620e-01 -9.900264624e-01 -1.167773966e+00 4.22 -3.878789073e-01 -9.679375255e-01 -1.140971224e+00 4.24 -3.753435291e-01 -9.462731213e-01 -1.114536600e+00 4.26 -3.630908028e-01 -9.250736367e-01 -1.088459072e+00 4.28 -3.511168773e-01 -9.053695338e-01 -1.062728459e+00 4.30 -3.394178764e-01 -8.892255733e-01 -1.037335200e+00 4.32 -3.279898998e-01 -8.722711735e-01 -1.012270174e+00 4.34 -3.168290266e-01 -8.530111978e-01 -9.875245406e-01 4.36 -3.059313175e-01 -8.350390194e-01 -9.630896276e-01 4.38 -2.952928183e-01 -8.173790623e-01 -9.389568502e-01 4.40 -2.846059043e-01 -8.000270438e-01 -9.151176630e-01 4.42 -2.683205252e-01 -7.829787052e-01 -8.915635364e-01 4.44 -2.251571976e-01 -7.662297959e-01 -8.682859512e-01 4.46 -9.468472068e-02 -7.497760664e-01 -8.452764066e-01 4.48 1.606042155e-02 -7.336132639e-01 -8.225264382e-01 4.50 1.735400036e-02 -7.177371327e-01 -8.000276418e-01 4.52 1.859467547e-02 -7.021434135e-01 -7.777717039e-01 4.54 1.978389603e-02 -6.868278452e-01 -7.557504367e-01 4.56 2.092308326e-02 -6.717861654e-01 -7.339558178e-01 4.58 2.201363053e-02 -6.570141124e-01 -7.123800349e-01 4.60 2.305690333e-02 -6.425074257e-01 -6.910155363e-01 4.62 2.405423940e-02 -6.282618474e-01 -6.698550854e-01 4.64 2.500694882e-02 -6.142731231e-01 -6.488918231e-01 4.66 2.591631416e-02 -6.005370032e-01 -6.281193340e-01 4.68 2.678359064e-02 -5.870492433e-01 -6.075317203e-01 4.70 2.761000636e-02 -5.738056053e-01 -5.871236809e-01 4.72 2.839676249e-02 -5.608018583e-01 -5.668905964e-01 4.74 2.914503354e-02 -5.480337789e-01 -5.468286205e-01 4.76 2.985596762e-02 -5.354971521e-01 -5.269347748e-01 4.78 3.053068670e-02 -5.231877720e-01 -5.072070492e-01 4.80 3.117028695e-02 -5.111014419e-01 -4.876445041e-01 4.82 3.177583901e-02 -4.992339754e-01 -4.682473739e-01 4.84 3.234838835e-02 -4.875811963e-01 -4.490171704e-01 4.86 3.288895559e-02 -4.761389392e-01 -4.299567822e-01 4.88 3.339853688e-02 -4.649030501e-01 -4.110705688e-01 4.90 3.387810421e-02 -4.538693865e-01 -3.923644446e-01 4.92 3.421884216e-02 -4.423953031e-01 -3.734800910e-01 4.94 3.299449144e-02 -4.223312136e-01 -3.499840917e-01 4.96 2.662654145e-02 -3.691528297e-01 -3.071754293e-01 4.98 1.237948796e-02 -2.284392645e-01 -1.988203753e-01 5.00 -6.288820678e-23 -4.023299673e-22 -4.071863319e-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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