# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--OBrien-C-J-Barr-C-M-Price-P-M-et-al--Pt-Au # implementation = 2017--OBrien-C-J--Pt-Au--LAMMPS--ipr1 # composition = AuPt3 # 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 2.723511663e+03 nan nan 0.92 2.449335156e+03 nan nan 0.94 2.203974101e+03 nan nan 0.96 1.984185040e+03 nan nan 0.98 1.787171328e+03 nan nan 1.00 1.610433347e+03 nan nan 1.02 1.451734798e+03 2.249956280e+03 2.567499468e+03 1.04 1.309145186e+03 2.042543869e+03 2.335725267e+03 1.06 1.180984169e+03 1.855018985e+03 2.125773365e+03 1.08 1.065725492e+03 1.685348359e+03 1.935462531e+03 1.10 9.619775106e+02 1.531725142e+03 1.762847511e+03 1.12 8.685578491e+02 1.392538620e+03 1.606203168e+03 1.14 7.843950399e+02 1.266348251e+03 1.463961664e+03 1.16 7.085473399e+02 1.151920231e+03 1.334721621e+03 1.18 6.401351766e+02 1.048142818e+03 1.217247918e+03 1.20 5.783897547e+02 9.539711957e+02 1.110413234e+03 1.22 5.226474811e+02 8.684463159e+02 1.013203969e+03 1.24 4.723253514e+02 7.907327447e+02 9.247022454e+02 1.26 4.268951022e+02 7.200957864e+02 8.440890184e+02 1.28 3.858569451e+02 6.558594925e+02 7.706331366e+02 1.30 3.487760094e+02 5.974199937e+02 7.036674277e+02 1.32 3.152648579e+02 5.442317293e+02 6.426050748e+02 1.34 2.849618464e+02 4.958244718e+02 5.869216186e+02 1.36 2.575404207e+02 4.517660289e+02 5.361221024e+02 1.38 2.327158060e+02 4.116495884e+02 4.897463929e+02 1.40 2.102613262e+02 3.751144103e+02 4.473984019e+02 1.42 1.899566862e+02 3.418290735e+02 4.087403585e+02 1.44 1.715822654e+02 3.114894556e+02 3.734565952e+02 1.46 1.549349799e+02 2.838255627e+02 3.412325309e+02 1.48 1.398464655e+02 2.586025348e+02 3.117859968e+02 1.50 1.261745959e+02 2.356117433e+02 2.848658734e+02 1.52 1.137944970e+02 2.146563817e+02 2.602419789e+02 1.54 1.025803304e+02 1.955421052e+02 2.377210811e+02 1.56 9.241397508e+01 1.780917868e+02 2.171211831e+02 1.58 8.319140799e+01 1.621546460e+02 1.982689110e+02 1.60 7.482520581e+01 1.475948670e+02 1.810188910e+02 1.62 6.723693536e+01 1.342965606e+02 1.652412204e+02 1.64 6.035851846e+01 1.221490048e+02 1.508068312e+02 1.66 5.413128332e+01 1.110487718e+02 1.375973499e+02 1.68 4.849375998e+01 1.009061783e+02 1.255014779e+02 1.70 4.338786763e+01 9.164807717e+01 1.144264382e+02 1.72 3.876064901e+01 8.319956612e+01 1.042852845e+02 1.74 3.456253794e+01 7.548674892e+01 9.499906845e+01 1.76 3.074551367e+01 6.844097008e+01 8.649439024e+01 1.78 2.727519974e+01 6.199834725e+01 7.870047030e+01 1.80 2.412545892e+01 5.611009436e+01 7.155556865e+01 1.82 2.127004577e+01 5.073138059e+01 6.500703096e+01 1.84 1.868233293e+01 4.581860532e+01 5.900395239e+01 1.86 1.634010763e+01 4.132962512e+01 5.350373353e+01 1.88 1.421989776e+01 3.722288826e+01 4.846266517e+01 1.90 1.229882119e+01 3.346101893e+01 4.384049938e+01 1.92 1.055486428e+01 3.001474443e+01 3.960886876e+01 1.94 8.969483637e+00 2.685880796e+01 3.574053512e+01 1.96 7.527848942e+00 2.397343204e+01 3.220439035e+01 1.98 6.216736427e+00 2.134020225e+01 2.896846691e+01 2.00 5.025416647e+00 1.893813754e+01 2.600217955e+01 2.02 3.945292928e+00 1.674841382e+01 2.327857675e+01 2.04 2.968042945e+00 1.475391709e+01 2.077581654e+01 2.06 2.082301833e+00 1.293199840e+01 1.847501905e+01 2.08 1.284265160e+00 1.126598005e+01 1.636366838e+01 2.10 5.765219284e-01 9.739724758e+00 1.443033385e+01 2.12 -4.963419698e-02 8.339819103e+00 1.266017917e+01 2.14 -6.074005640e-01 7.056204773e+00 1.103825245e+01 2.16 -1.116716588e+00 5.879913984e+00 9.550477772e+00 2.18 -1.580040986e+00 4.802607701e+00 8.187465923e+00 2.20 -2.000685525e+00 3.818092752e+00 6.937738894e+00 2.22 -2.383175442e+00 2.920031636e+00 5.791629620e+00 2.24 -2.730882500e+00 2.102360289e+00 4.741056326e+00 2.26 -3.045598022e+00 1.363506696e+00 3.780085568e+00 2.28 -3.327740291e+00 6.989193176e-01 2.903995029e+00 2.30 -3.578154722e+00 1.047333815e-01 2.106405702e+00 2.32 -3.797986026e+00 -4.270005416e-01 1.381140272e+00 2.34 -3.988359556e+00 -9.142372053e-01 7.303180531e-01 2.36 -4.151613197e+00 -1.363956004e+00 1.490044528e-01 2.38 -4.289086033e+00 -1.778687162e+00 -3.719643007e-01 2.40 -4.404536901e+00 -2.160243680e+00 -8.494940135e-01 2.42 -4.501093066e+00 -2.510449767e+00 -1.293244312e+00 2.44 -4.580504964e+00 -2.830947721e+00 -1.704506573e+00 2.46 -4.643602767e+00 -3.122896569e+00 -2.084644488e+00 2.48 -4.690976131e+00 -3.387016089e+00 -2.435035877e+00 2.50 -4.723277688e+00 -3.623476718e+00 -2.757256882e+00 2.52 -4.741222289e+00 -3.833756368e+00 -3.052105879e+00 2.54 -4.747971953e+00 -4.017667260e+00 -3.319162300e+00 2.56 -4.742325508e+00 -4.177162659e+00 -3.558145870e+00 2.58 -4.728949945e+00 -4.312805952e+00 -3.769353065e+00 2.60 -4.709496165e+00 -4.427290886e+00 -3.954370773e+00 2.62 -4.684536099e+00 -4.522908148e+00 -4.115331880e+00 2.64 -4.653989496e+00 -4.600553781e+00 -4.254987579e+00 2.66 -4.617436767e+00 -4.660628297e+00 -4.374712470e+00 2.68 -4.574323675e+00 -4.704220405e+00 -4.477326378e+00 2.70 -4.523230076e+00 -4.732963558e+00 -4.565057923e+00 2.72 -4.462285627e+00 -4.748541232e+00 -4.639151143e+00 2.74 -4.390942074e+00 -4.752584421e+00 -4.700073321e+00 2.76 -4.309896765e+00 -4.750337415e+00 -4.747905578e+00 2.78 -4.222056073e+00 -4.740850053e+00 -4.783057127e+00 2.80 -4.128865963e+00 -4.727287971e+00 -4.806026816e+00 2.82 -4.034204198e+00 -4.710844682e+00 -4.817891696e+00 2.84 -3.939678008e+00 -4.691634181e+00 -4.822195786e+00 2.86 -3.846269243e+00 -4.668833017e+00 -4.817629568e+00 2.88 -3.754239628e+00 -4.640962745e+00 -4.806751884e+00 2.90 -3.664518310e+00 -4.606778874e+00 -4.792087925e+00 2.92 -3.576432402e+00 -4.565845387e+00 -4.771926153e+00 2.94 -3.489274960e+00 -4.517948392e+00 -4.744869851e+00 2.96 -3.402195059e+00 -4.462993982e+00 -4.710120586e+00 2.98 -3.315140450e+00 -4.401133450e+00 -4.667396289e+00 3.00 -3.228311124e+00 -4.333529940e+00 -4.616844074e+00 3.02 -3.141922015e+00 -4.262242186e+00 -4.558969701e+00 3.04 -3.056180706e+00 -4.186790631e+00 -4.494580481e+00 3.06 -2.971272964e+00 -4.108762375e+00 -4.424705945e+00 3.08 -2.887432633e+00 -4.028777760e+00 -4.350482945e+00 3.10 -2.805420665e+00 -3.946496874e+00 -4.274164410e+00 3.12 -2.724628087e+00 -3.861594391e+00 -4.195643390e+00 3.14 -2.645631290e+00 -3.774255765e+00 -4.117018933e+00 3.16 -2.566241062e+00 -3.685006973e+00 -4.038379802e+00 3.18 -2.489062495e+00 -3.594569408e+00 -3.959250416e+00 3.20 -2.414501943e+00 -3.503743617e+00 -3.879258062e+00 3.22 -2.342196043e+00 -3.413318252e+00 -3.798628882e+00 3.24 -2.272035454e+00 -3.324000622e+00 -3.717621426e+00 3.26 -2.203828720e+00 -3.236365851e+00 -3.636411752e+00 3.28 -2.137080806e+00 -3.150821814e+00 -3.554699506e+00 3.30 -2.071770060e+00 -3.067587324e+00 -3.472940381e+00 3.32 -2.007642339e+00 -2.986681369e+00 -3.391961111e+00 3.34 -1.945318970e+00 -2.907921369e+00 -3.311476979e+00 3.36 -1.884004737e+00 -2.831078848e+00 -3.231408226e+00 3.38 -1.823608998e+00 -2.756088235e+00 -3.151877283e+00 3.40 -1.764099135e+00 -2.682066984e+00 -3.072995178e+00 3.42 -1.705506431e+00 -2.610024960e+00 -2.994862247e+00 3.44 -1.647929893e+00 -2.538089920e+00 -2.917577056e+00 3.46 -1.591537401e+00 -2.467843665e+00 -2.841670476e+00 3.48 -1.536560937e+00 -2.399076108e+00 -2.767076304e+00 3.50 -1.483160136e+00 -2.332028896e+00 -2.694463690e+00 3.52 -1.431325897e+00 -2.266321872e+00 -2.621316016e+00 3.54 -1.381033291e+00 -2.203130579e+00 -2.549849110e+00 3.56 -1.332255975e+00 -2.141341737e+00 -2.480109660e+00 3.58 -1.284966398e+00 -2.080787010e+00 -2.411781406e+00 3.60 -1.239135976e+00 -2.021311534e+00 -2.344607032e+00 3.62 -1.194735304e+00 -1.962784719e+00 -2.278432757e+00 3.64 -1.151734376e+00 -1.905108959e+00 -2.213183966e+00 3.66 -1.110157802e+00 -1.848226440e+00 -2.148844983e+00 3.68 -1.070373809e+00 -1.792124554e+00 -2.085442841e+00 3.70 -1.031967877e+00 -1.736839904e+00 -2.023034686e+00 3.72 -9.947138499e-01 -1.682460763e+00 -1.961698029e+00 3.74 -9.581550452e-01 -1.629127618e+00 -1.901523322e+00 3.76 -9.228036738e-01 -1.577003201e+00 -1.842607951e+00 3.78 -8.886377595e-01 -1.526166408e+00 -1.785051382e+00 3.80 -8.556256478e-01 -1.476673022e+00 -1.728950865e+00 3.82 -8.237359088e-01 -1.428528109e+00 -1.674397487e+00 3.84 -7.929373963e-01 -1.381712107e+00 -1.621472404e+00 3.86 -7.631992961e-01 -1.336204303e+00 -1.570241312e+00 3.88 -7.344911743e-01 -1.291983045e+00 -1.520650281e+00 3.90 -7.067830216e-01 -1.249025902e+00 -1.472469093e+00 3.92 -6.800452733e-01 -1.207309746e+00 -1.425566640e+00 3.94 -6.542488589e-01 -1.166810896e+00 -1.379922132e+00 3.96 -6.293652150e-01 -1.127505202e+00 -1.335517053e+00 3.98 -6.053663122e-01 -1.089368929e+00 -1.292331988e+00 4.00 -5.822246683e-01 -1.052607966e+00 -1.250240773e+00 4.02 -5.599133728e-01 -1.017309202e+00 -1.209001192e+00 4.04 -5.384060936e-01 -9.829249782e-01 -1.168892485e+00 4.06 -5.176770853e-01 -9.496084605e-01 -1.129961897e+00 4.08 -4.977011970e-01 -9.168456259e-01 -1.092529663e+00 4.10 -4.784090215e-01 -8.851097626e-01 -1.056472527e+00 4.12 -4.594040393e-01 -8.543714624e-01 -1.021843936e+00 4.14 -4.402908389e-01 -8.246056373e-01 -9.881551250e-01 4.16 -4.208855558e-01 -7.957873958e-01 -9.554668940e-01 4.18 -4.011658707e-01 -7.678920758e-01 -9.232653282e-01 4.20 -3.812254654e-01 -7.408952766e-01 -8.920362199e-01 4.22 -3.612360205e-01 -7.147728860e-01 -8.617619685e-01 4.24 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-4.549195922e-01 4.60 -1.455304921e-01 -3.309691866e-01 -4.386894767e-01 4.62 -1.416346742e-01 -3.164068075e-01 -4.230058414e-01 4.64 -1.380531201e-01 -3.027368562e-01 -4.078520678e-01 4.66 -1.349468558e-01 -2.899485712e-01 -3.932119733e-01 4.68 -1.324099854e-01 -2.780095620e-01 -3.790697139e-01 4.70 -1.300591447e-01 -2.668645174e-01 -3.654098491e-01 4.72 -1.274290033e-01 -2.564345170e-01 -3.522173901e-01 4.74 -1.245918036e-01 -2.466353128e-01 -3.394775921e-01 4.76 -1.218949150e-01 -2.373370939e-01 -3.271762922e-01 4.78 -1.195979232e-01 -2.283587860e-01 -3.152994470e-01 4.80 -1.178302259e-01 -2.196420494e-01 -3.038336891e-01 4.82 -1.166345754e-01 -2.112330929e-01 -2.927656747e-01 4.84 -1.160027197e-01 -2.032074693e-01 -2.820827711e-01 4.86 -1.159707870e-01 -1.956400607e-01 -2.717725847e-01 4.88 -1.165179659e-01 -1.886013233e-01 -2.618225641e-01 4.90 -1.173332844e-01 -1.818613188e-01 -2.522363298e-01 4.92 -1.181589316e-01 -1.753366040e-01 -2.430171050e-01 4.94 -1.188034421e-01 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