# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = Al3V # 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 6.336085360e+02 nan nan 0.92 5.911871452e+02 nan nan 0.94 5.514715959e+02 nan nan 0.96 5.142942938e+02 nan nan 0.98 4.794977998e+02 6.356168825e+02 nan 1.00 4.469342264e+02 5.957573910e+02 nan 1.02 4.164646683e+02 5.582887698e+02 5.987079153e+02 1.04 3.879586674e+02 5.230710968e+02 5.626116820e+02 1.06 3.612937083e+02 4.899725027e+02 5.285832684e+02 1.08 3.363547440e+02 4.588687140e+02 4.965077796e+02 1.10 3.130337492e+02 4.296426204e+02 4.662765634e+02 1.12 2.912292999e+02 4.021838678e+02 4.377868770e+02 1.14 2.708461779e+02 3.763884739e+02 4.109415725e+02 1.16 2.517949984e+02 3.521584644e+02 3.856487968e+02 1.18 2.339918599e+02 3.294015315e+02 3.618217090e+02 1.20 2.173580140e+02 3.080307100e+02 3.393782121e+02 1.22 2.018195558e+02 2.879640728e+02 3.182406987e+02 1.24 1.873071318e+02 2.691244428e+02 2.983358097e+02 1.26 1.737556654e+02 2.514391217e+02 2.795942072e+02 1.28 1.611040985e+02 2.348396335e+02 2.619503575e+02 1.30 1.492951485e+02 2.192614834e+02 2.453423269e+02 1.32 1.382750803e+02 2.046439291e+02 2.297115879e+02 1.34 1.279934905e+02 1.909297660e+02 2.150028353e+02 1.36 1.184031060e+02 1.780651246e+02 2.011638130e+02 1.38 1.094595931e+02 1.659992786e+02 1.881451484e+02 1.40 1.011213796e+02 1.546844643e+02 1.759001974e+02 1.42 9.334948593e+01 1.440757109e+02 1.643848965e+02 1.44 8.610736750e+01 1.341306791e+02 1.535576227e+02 1.46 7.936076586e+01 1.248095100e+02 1.433790615e+02 1.48 7.307756909e+01 1.160746821e+02 1.338120817e+02 1.50 6.722768039e+01 1.078908765e+02 1.248216165e+02 1.52 6.178289461e+01 1.002248496e+02 1.163745513e+02 1.54 5.671678224e+01 9.304531374e+01 1.084396176e+02 1.56 5.200458028e+01 8.632282343e+01 1.009872921e+02 1.58 4.762308973e+01 8.002966938e+01 9.398970167e+01 1.60 4.355057931e+01 7.413977764e+01 8.742053326e+01 1.62 3.976669487e+01 6.862861492e+01 8.125494834e+01 1.64 3.625237436e+01 6.347309926e+01 7.546950246e+01 1.66 3.298976793e+01 5.865151570e+01 7.004206867e+01 1.68 2.996216284e+01 5.414343692e+01 6.495176533e+01 1.70 2.715391296e+01 4.992964835e+01 6.017888772e+01 1.72 2.455037248e+01 4.599207751e+01 5.570484320e+01 1.74 2.213783371e+01 4.231372755e+01 5.151209017e+01 1.76 1.990346870e+01 3.887861450e+01 4.758408001e+01 1.78 1.783527425e+01 3.567170813e+01 4.390520229e+01 1.80 1.592202050e+01 3.267887624e+01 4.046073306e+01 1.82 1.415320246e+01 2.988683216e+01 3.723678566e+01 1.84 1.251899463e+01 2.728308517e+01 3.422026444e+01 1.86 1.101020832e+01 2.485589400e+01 3.139882089e+01 1.88 9.618251654e+00 2.259422274e+01 2.876081214e+01 1.90 8.335091986e+00 2.048769947e+01 2.629526177e+01 1.92 7.153220611e+00 1.852657727e+01 2.399182268e+01 1.94 6.065619691e+00 1.670169737e+01 2.184074204e+01 1.96 5.065731192e+00 1.500445455e+01 1.983282813e+01 1.98 4.147427742e+00 1.342676453e+01 1.795941900e+01 2.00 3.304985290e+00 1.196103313e+01 1.621235278e+01 2.02 2.533057464e+00 1.060012738e+01 1.458393975e+01 2.04 1.826651499e+00 9.337348223e+00 1.306693577e+01 2.06 1.181105681e+00 8.166404766e+00 1.165451729e+01 2.08 5.920681786e-01 7.081390137e+00 1.034025771e+01 2.10 5.547719057e-02 6.076758634e+00 9.118104977e+00 2.12 -4.324576583e-01 5.147304281e+00 7.982360474e+00 2.14 -8.752727714e-01 4.288140611e+00 6.927659072e+00 2.16 -1.276266938e+00 3.494681598e+00 5.948950223e+00 2.18 -1.638516668e+00 2.762623766e+00 5.041480181e+00 2.20 -1.964890567e+00 2.087929281e+00 4.200775133e+00 2.22 -2.258062805e+00 1.466810063e+00 3.422625285e+00 2.24 -2.520525743e+00 8.957128395e-01 2.703069869e+00 2.26 -2.754601760e+00 3.713050441e-01 2.038382911e+00 2.28 -2.962454336e+00 -1.095384390e-01 1.425059840e+00 2.30 -3.146098435e+00 -5.497477429e-01 8.598048407e-01 2.32 -3.307410227e+00 -9.520697818e-01 3.395188679e-01 2.34 -3.448136201e+00 -1.319079291e+00 -1.387116206e-01 2.36 -3.569901689e+00 -1.653189231e+00 -5.776253280e-01 2.38 -3.674218858e+00 -1.956660589e+00 -9.797961974e-01 2.40 -3.762494184e+00 -2.231611574e+00 -1.347642892e+00 2.42 -3.836035455e+00 -2.480026291e+00 -1.683437780e+00 2.44 -3.896058323e+00 -2.703762901e+00 -1.989315398e+00 2.46 -3.943692435e+00 -2.904561276e+00 -2.267280433e+00 2.48 -3.979987175e+00 -3.084050228e+00 -2.519215275e+00 2.50 -4.005917031e+00 -3.243754294e+00 -2.746887130e+00 2.52 -4.022386619e+00 -3.385100109e+00 -2.951954727e+00 2.54 -4.030235384e+00 -3.509422425e+00 -3.135974666e+00 2.56 -4.030241993e+00 -3.617969745e+00 -3.300407390e+00 2.58 -4.023128448e+00 -3.711909634e+00 -3.446622817e+00 2.60 -4.009563923e+00 -3.792333717e+00 -3.575905675e+00 2.62 -3.990168366e+00 -3.860262360e+00 -3.689460503e+00 2.64 -3.965515850e+00 -3.916649092e+00 -3.788416387e+00 2.66 -3.936137715e+00 -3.962384747e+00 -3.873831431e+00 2.68 -3.902525499e+00 -3.998301362e+00 -3.946696948e+00 2.70 -3.865133682e+00 -4.025175842e+00 -4.007941437e+00 2.72 -3.824382243e+00 -4.043733402e+00 -4.058434325e+00 2.74 -3.780659054e+00 -4.054650797e+00 -4.098989478e+00 2.76 -3.734322109e+00 -4.058559372e+00 -4.130368542e+00 2.78 -3.685701611e+00 -4.056047906e+00 -4.153284057e+00 2.80 -3.635101919e+00 -4.047665303e+00 -4.168402420e+00 2.82 -3.582803363e+00 -4.033923107e+00 -4.176346660e+00 2.84 -3.529063912e+00 -4.015297868e+00 -4.177699059e+00 2.86 -3.474119139e+00 -3.992233369e+00 -4.173003619e+00 2.88 -3.418183194e+00 -3.965142707e+00 -4.162768390e+00 2.90 -3.361467705e+00 -3.934410257e+00 -4.147467652e+00 2.92 -3.304151708e+00 -3.900393507e+00 -4.127543986e+00 2.94 -3.246401596e+00 -3.863424789e+00 -4.103410211e+00 2.96 -3.188371088e+00 -3.823812896e+00 -4.075451212e+00 2.98 -3.130200636e+00 -3.781844602e+00 -4.044025662e+00 3.00 -3.072018388e+00 -3.737786096e+00 -4.009467642e+00 3.02 -3.013941092e+00 -3.691884318e+00 -3.972088164e+00 3.04 -2.956074931e+00 -3.644368307e+00 -3.932176611e+00 3.06 -2.898516305e+00 -3.595450215e+00 -3.890002080e+00 3.08 -2.841352560e+00 -3.545326049e+00 -3.845814658e+00 3.10 -2.784662658e+00 -3.494177798e+00 -3.799846613e+00 3.12 -2.728517806e+00 -3.442173493e+00 -3.752313523e+00 3.14 -2.672982044e+00 -3.389468365e+00 -3.703415325e+00 3.16 -2.618112780e+00 -3.336205701e+00 -3.653337318e+00 3.18 -2.563961300e+00 -3.282517646e+00 -3.602251091e+00 3.20 -2.510573229e+00 -3.228525952e+00 -3.550315403e+00 3.22 -2.457988967e+00 -3.174342679e+00 -3.497677009e+00 3.24 -2.406244090e+00 -3.120070851e+00 -3.444471437e+00 3.26 -2.355369723e+00 -3.065805074e+00 -3.390823715e+00 3.28 -2.305392882e+00 -3.011632111e+00 -3.336849055e+00 3.30 -2.256336791e+00 -2.957631420e+00 -3.282653500e+00 3.32 -2.208221180e+00 -2.903875660e+00 -3.228334524e+00 3.34 -2.161062552e+00 -2.850431163e+00 -3.173981601e+00 3.36 -2.114874434e+00 -2.797358376e+00 -3.119676739e+00 3.38 -2.069667608e+00 -2.744712269e+00 -3.065494976e+00 3.40 -2.025450320e+00 -2.692542730e+00 -3.011504851e+00 3.42 -1.982228472e+00 -2.640894917e+00 -2.957768846e+00 3.44 -1.940005803e+00 -2.589809598e+00 -2.904343794e+00 3.46 -1.898784045e+00 -2.539323467e+00 -2.851281273e+00 3.48 -1.858563073e+00 -2.489469435e+00 -2.798636742e+00 3.50 -1.819341035e+00 -2.440276906e+00 -2.746662658e+00 3.52 -1.781114471e+00 -2.391772029e+00 -2.695869832e+00 3.54 -1.743878422e+00 -2.343977940e+00 -2.645364329e+00 3.56 -1.707626522e+00 -2.296914981e+00 -2.594661028e+00 3.58 -1.672351085e+00 -2.250600907e+00 -2.544540967e+00 3.60 -1.638043175e+00 -2.205051080e+00 -2.495027762e+00 3.62 -1.604692673e+00 -2.160278641e+00 -2.446142114e+00 3.64 -1.572288330e+00 -2.116294684e+00 -2.397902024e+00 3.66 -1.540817808e+00 -2.073108401e+00 -2.350322996e+00 3.68 -1.510267727e+00 -2.030727231e+00 -2.303418220e+00 3.70 -1.480623683e+00 -1.989156988e+00 -2.257198754e+00 3.72 -1.451870280e+00 -1.948401982e+00 -2.211673684e+00 3.74 -1.423991141e+00 -1.908465130e+00 -2.166850277e+00 3.76 -1.396968921e+00 -1.869348062e+00 -2.122734128e+00 3.78 -1.370785311e+00 -1.831051211e+00 -2.079329292e+00 3.80 -1.345421042e+00 -1.793573900e+00 -2.036638409e+00 3.82 -1.320855885e+00 -1.756914422e+00 -1.994662820e+00 3.84 -1.297068646e+00 -1.721070105e+00 -1.953402675e+00 3.86 -1.274037163e+00 -1.686037383e+00 -1.912857039e+00 3.88 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-1.299705363e+00 4.24 -7.969716460e-01 -1.164589670e+00 -1.271657929e+00 4.26 -7.799167179e-01 -1.143975016e+00 -1.244185108e+00 4.28 -7.632256250e-01 -1.124421827e+00 -1.217277406e+00 4.30 -7.468912757e-01 -1.107006952e+00 -1.190925304e+00 4.32 -7.309066551e-01 -1.087307123e+00 -1.165119277e+00 4.34 -7.152648294e-01 -1.066090563e+00 -1.139849808e+00 4.36 -6.999589493e-01 -1.048353776e+00 -1.115107403e+00 4.38 -6.849822539e-01 -1.030798200e+00 -1.090882602e+00 4.40 -6.701252697e-01 -1.013407576e+00 -1.067165992e+00 4.42 -6.516765396e-01 -9.961686732e-01 -1.043948218e+00 4.44 -6.158708003e-01 -9.790713898e-01 -1.021219994e+00 4.46 -4.544325342e-01 -9.621087663e-01 -9.989721057e-01 4.48 -2.792017516e-01 -9.452769127e-01 -9.771954260e-01 4.50 -2.735485808e-01 -9.285748478e-01 -9.558809165e-01 4.52 -2.680086729e-01 -9.120042595e-01 -9.350196358e-01 4.54 -2.625797718e-01 -8.955691947e-01 -9.146027446e-01 4.56 -2.572596633e-01 -8.792756936e-01 -8.946215105e-01 4.58 -2.520461749e-01 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