# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = CuPt3 # 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 1.162465669e+03 nan nan 0.88 1.053340043e+03 nan nan 0.90 9.554326074e+02 nan nan 0.92 8.674795694e+02 nan nan 0.94 7.883741072e+02 nan nan 0.96 7.171413269e+02 1.050078797e+03 1.185596439e+03 0.98 6.529257327e+02 9.600134446e+02 1.085803199e+03 1.00 5.949751875e+02 8.784088153e+02 9.952193721e+02 1.02 5.426225792e+02 8.043917425e+02 9.129092507e+02 1.04 4.952772169e+02 7.371932559e+02 8.380386743e+02 1.06 4.524170133e+02 6.761309473e+02 7.698725991e+02 1.08 4.135766084e+02 6.205905825e+02 7.077500410e+02 1.10 3.783453452e+02 5.700290513e+02 6.510895358e+02 1.12 3.463529025e+02 5.239586963e+02 5.993636177e+02 1.14 3.172733067e+02 4.819429543e+02 5.521048014e+02 1.16 2.908137125e+02 4.435888335e+02 5.088929566e+02 1.18 2.667141184e+02 4.085480497e+02 4.693463978e+02 1.20 2.447421939e+02 3.765067920e+02 4.331272503e+02 1.22 2.246885586e+02 3.471819393e+02 3.999300774e+02 1.24 2.063666081e+02 3.203195898e+02 3.694767196e+02 1.26 1.896099067e+02 2.956902257e+02 3.415191246e+02 1.28 1.742695468e+02 2.730882371e+02 3.158331245e+02 1.30 1.602104768e+02 2.523273981e+02 2.922151070e+02 1.32 1.473132654e+02 2.332416016e+02 2.704810372e+02 1.34 1.354700238e+02 2.156799353e+02 2.504651049e+02 1.36 1.245838072e+02 1.995057927e+02 2.320167231e+02 1.38 1.145670756e+02 1.845956011e+02 2.149993604e+02 1.40 1.053417132e+02 1.708392457e+02 1.992896582e+02 1.42 9.683725637e+01 1.581361522e+02 1.847752758e+02 1.44 8.898996149e+01 1.463963311e+02 1.713538604e+02 1.46 8.174267655e+01 1.355378475e+02 1.589335319e+02 1.48 7.504333005e+01 1.254857297e+02 1.474304951e+02 1.50 6.884567548e+01 1.161721105e+02 1.367687621e+02 1.52 6.310686283e+01 1.075357478e+02 1.268798409e+02 1.54 5.778970386e+01 9.952056577e+01 1.177006564e+02 1.56 5.285959553e+01 9.207639175e+01 1.091738336e+02 1.58 4.828523738e+01 8.515754436e+01 1.012462107e+02 1.60 4.403725302e+01 7.872286345e+01 9.387101951e+01 1.62 4.009069021e+01 7.273439058e+01 8.700497090e+01 1.64 3.642209535e+01 6.715758149e+01 8.060893440e+01 1.66 3.300993904e+01 6.196095591e+01 7.464704664e+01 1.68 2.983459374e+01 5.711559234e+01 6.908626534e+01 1.70 2.687819051e+01 5.259495085e+01 6.389623690e+01 1.72 2.413079237e+01 4.837495698e+01 5.904923103e+01 1.74 2.158197162e+01 4.443355975e+01 5.452003010e+01 1.76 1.920999502e+01 4.074995772e+01 5.028536828e+01 1.78 1.702117688e+01 3.730535498e+01 4.632366831e+01 1.80 1.498898682e+01 3.408349707e+01 4.261579952e+01 1.82 1.310391486e+01 3.106886822e+01 3.914404852e+01 1.84 1.135721420e+01 2.824702548e+01 3.589193748e+01 1.86 9.740802483e+00 2.560985988e+01 3.284429083e+01 1.88 8.246784821e+00 2.314684783e+01 2.998736839e+01 1.90 6.867933062e+00 2.085343603e+01 2.730819305e+01 1.92 5.597501837e+00 1.870324535e+01 2.479998622e+01 1.94 4.429037403e+00 1.670928161e+01 2.245303342e+01 1.96 3.356289115e+00 1.484810661e+01 2.025565644e+01 1.98 2.373268112e+00 1.311230468e+01 1.821101821e+01 2.00 1.474595311e+00 1.149478681e+01 1.630148293e+01 2.02 6.552060047e-01 9.988983562e+00 1.451554386e+01 2.04 -8.993866934e-02 8.588770365e+00 1.284662049e+01 2.06 -7.656367279e-01 7.288191432e+00 1.128879346e+01 2.08 -1.376453206e+00 6.081622172e+00 9.836096674e+00 2.10 -1.926331694e+00 4.964126414e+00 8.482892744e+00 2.12 -2.418609287e+00 3.930393225e+00 7.223844137e+00 2.14 -2.858402661e+00 2.975849476e+00 6.053880211e+00 2.16 -3.249421154e+00 2.095949519e+00 4.968171789e+00 2.18 -3.595791861e+00 1.286512595e+00 3.962037040e+00 2.20 -3.900291440e+00 5.434287553e-01 3.031098353e+00 2.22 -4.166022138e+00 -1.372528957e-01 2.171120118e+00 2.24 -4.395928062e+00 -7.593019609e-01 1.377968623e+00 2.26 -4.592786204e+00 -1.326312526e+00 6.478872017e-01 2.28 -4.759639337e+00 -1.841378538e+00 -2.278444851e-02 2.30 -4.898523312e+00 -2.307312132e+00 -6.375416074e-01 2.32 -5.011533115e+00 -2.727827426e+00 -1.199720272e+00 2.34 -5.101166455e+00 -3.106079271e+00 -1.712385680e+00 2.36 -5.168728499e+00 -3.444858544e+00 -2.177651229e+00 2.38 -5.216780450e+00 -3.746813748e+00 -2.599533355e+00 2.40 -5.247297576e+00 -4.014455865e+00 -2.981105279e+00 2.42 -5.261649438e+00 -4.250163247e+00 -3.324587733e+00 2.44 -5.261373877e+00 -4.456186518e+00 -3.632452522e+00 2.46 -5.247901090e+00 -4.634653420e+00 -3.907045851e+00 2.48 -5.222602987e+00 -4.787640924e+00 -4.150665651e+00 2.50 -5.186802169e+00 -4.917204666e+00 -4.365568465e+00 2.52 -5.141491662e+00 -5.024776583e+00 -4.553504632e+00 2.54 -5.087728614e+00 -5.111994388e+00 -4.716368871e+00 2.56 -5.026486898e+00 -5.180195986e+00 -4.855948658e+00 2.58 -4.958664135e+00 -5.231032627e+00 -4.973932015e+00 2.60 -4.885086432e+00 -5.267078490e+00 -5.071584392e+00 2.62 -4.806511927e+00 -5.289031079e+00 -5.150756002e+00 2.64 -4.723612539e+00 -5.297848310e+00 -5.212184415e+00 2.66 -4.636623730e+00 -5.294910034e+00 -5.258244220e+00 2.68 -4.546800655e+00 -5.281274766e+00 -5.290191998e+00 2.70 -4.454535294e+00 -5.257703639e+00 -5.308832013e+00 2.72 -4.358461479e+00 -5.225131574e+00 -5.315267452e+00 2.74 -4.260110681e+00 -5.184430815e+00 -5.310533343e+00 2.76 -4.161394494e+00 -5.136419478e+00 -5.295599871e+00 2.78 -4.062182457e+00 -5.082796969e+00 -5.271375584e+00 2.80 -3.962535778e+00 -5.023881823e+00 -5.238710491e+00 2.82 -3.862743382e+00 -4.959691786e+00 -5.198399071e+00 2.84 -3.763685046e+00 -4.890835002e+00 -5.151182968e+00 2.86 -3.666075307e+00 -4.817877493e+00 -5.097903719e+00 2.88 -3.569188942e+00 -4.741186909e+00 -5.040318067e+00 2.90 -3.472933575e+00 -4.660782589e+00 -4.977728482e+00 2.92 -3.377482533e+00 -4.577780387e+00 -4.910692349e+00 2.94 -3.282990305e+00 -4.492563019e+00 -4.839727867e+00 2.96 -3.189790980e+00 -4.404001879e+00 -4.765196332e+00 2.98 -3.097791475e+00 -4.313383525e+00 -4.687034454e+00 3.00 -3.007097419e+00 -4.221720439e+00 -4.606331061e+00 3.02 -2.917800638e+00 -4.129300863e+00 -4.523526173e+00 3.04 -2.829980291e+00 -4.036557323e+00 -4.437641829e+00 3.06 -2.743703879e+00 -3.943781341e+00 -4.349349816e+00 3.08 -2.659028276e+00 -3.850946069e+00 -4.261748656e+00 3.10 -2.576000878e+00 -3.758253232e+00 -4.173221119e+00 3.12 -2.494660373e+00 -3.665882806e+00 -4.084023728e+00 3.14 -2.415036033e+00 -3.573997464e+00 -3.994389008e+00 3.16 -2.337153072e+00 -3.482743834e+00 -3.904529942e+00 3.18 -2.261036546e+00 -3.392253684e+00 -3.814641248e+00 3.20 -2.186662750e+00 -3.302645029e+00 -3.724900586e+00 3.22 -2.114006883e+00 -3.214023163e+00 -3.635469717e+00 3.24 -2.043001659e+00 -3.126473765e+00 -3.546495579e+00 3.26 -1.973674823e+00 -3.041026317e+00 -3.458111301e+00 3.28 -1.906102545e+00 -2.957098944e+00 -3.370437170e+00 3.30 -1.840273675e+00 -2.874400052e+00 -3.283581513e+00 3.32 -1.776132642e+00 -2.792989062e+00 -3.197641547e+00 3.34 -1.713529052e+00 -2.712917290e+00 -3.112704153e+00 3.36 -1.652352448e+00 -2.634228794e+00 -3.028846627e+00 3.38 -1.592687155e+00 -2.556960737e+00 -2.946137430e+00 3.40 -1.534682760e+00 -2.481143777e+00 -2.864636852e+00 3.42 -1.478404302e+00 -2.406801935e+00 -2.784397368e+00 3.44 -1.423790296e+00 -2.333958618e+00 -2.705464402e+00 3.46 -1.370789719e+00 -2.262633673e+00 -2.627877255e+00 3.48 -1.319362969e+00 -2.192808057e+00 -2.551668648e+00 3.50 -1.269473557e+00 -2.124465255e+00 -2.476872852e+00 3.52 -1.221090792e+00 -2.057561952e+00 -2.403732405e+00 3.54 -1.174192689e+00 -1.992088731e+00 -2.332044115e+00 3.56 -1.128751420e+00 -1.928109623e+00 -2.261810070e+00 3.58 -1.084702471e+00 -1.865651677e+00 -2.193010987e+00 3.60 -1.042017324e+00 -1.804663331e+00 -2.125631186e+00 3.62 -1.000682357e+00 -1.745038634e+00 -2.059624226e+00 3.64 -9.606846794e-01 -1.686682662e+00 -1.995005963e+00 3.66 -9.219759636e-01 -1.629620496e+00 -1.931832182e+00 3.68 -8.843439698e-01 -1.573957500e+00 -1.870115353e+00 3.70 -8.478299408e-01 -1.519780691e+00 -1.809827849e+00 3.72 -8.125213149e-01 -1.467086851e+00 -1.750854595e+00 3.74 -7.784783162e-01 -1.415835895e+00 -1.693089471e+00 3.76 -7.457387192e-01 -1.365989292e+00 -1.636983658e+00 3.78 -7.143218899e-01 -1.317516143e+00 -1.582469050e+00 3.80 -6.842988217e-01 -1.270391965e+00 -1.529363545e+00 3.82 -6.557692939e-01 -1.224593076e+00 -1.477668041e+00 3.84 -6.283923262e-01 -1.180101816e+00 -1.427337971e+00 3.86 -6.018752329e-01 -1.136885044e+00 -1.378339490e+00 3.88 -5.760052617e-01 -1.094908431e+00 -1.330645971e+00 3.90 -5.506330347e-01 -1.054142866e+00 -1.284234528e+00 3.92 -5.256588954e-01 -1.014573909e+00 -1.239085468e+00 3.94 -5.010217005e-01 -9.761917835e-01 -1.195182945e+00 3.96 -4.766896668e-01 -9.389435191e-01 -1.152511639e+00 3.98 -4.526529373e-01 -9.027238198e-01 -1.111025655e+00 4.00 -4.289175832e-01 -8.675038867e-01 -1.070701334e+00 4.02 -4.054511597e-01 -8.333166995e-01 -1.031523249e+00 4.04 -3.822189067e-01 -8.002256397e-01 -9.934833750e-01 4.06 -3.593978726e-01 -7.682749032e-01 -9.565738916e-01 4.08 -3.371354210e-01 -7.374921124e-01 -9.206902763e-01 4.10 -3.155413679e-01 -7.079156868e-01 -8.857436435e-01 4.12 -2.946948223e-01 -6.796317234e-01 -8.517649176e-01 4.14 -2.746499126e-01 -6.525392133e-01 -8.188145673e-01 4.16 -2.554405671e-01 -6.264375142e-01 -7.869429455e-01 4.18 -2.370844955e-01 -6.010909284e-01 -7.561837427e-01 4.20 -2.195864982e-01 -5.763196146e-01 -7.265566963e-01 4.22 -2.029412068e-01 -5.519948009e-01 -6.981127278e-01 4.24 -1.871353493e-01 -5.280284320e-01 -6.709439572e-01 4.26 -1.721496120e-01 -5.043643765e-01 -6.448613669e-01 4.28 -1.579601678e-01 -4.809406883e-01 -6.196426116e-01 4.30 -1.445399224e-01 -4.583657980e-01 -5.950848984e-01 4.32 -1.318447740e-01 -4.363189101e-01 -5.710391251e-01 4.34 -1.210181251e-01 -4.145023427e-01 -5.473994437e-01 4.36 -1.114181380e-01 -3.929342516e-01 -5.240945093e-01 4.38 -1.023419235e-01 -3.716941178e-01 -5.010801748e-01 4.40 -9.376435303e-02 -3.508841514e-01 -4.783334172e-01 4.42 -8.558177875e-02 -3.306077339e-01 -4.558473186e-01 4.44 -7.927629859e-02 -3.109423964e-01 -4.336269393e-01 4.46 -7.402724406e-02 -2.919442585e-01 -4.116321139e-01 4.48 -6.904562701e-02 -2.736518073e-01 -3.898689457e-01 4.50 -6.433999563e-02 -2.560890901e-01 -3.684429717e-01 4.52 -5.989605880e-02 -2.392684084e-01 -3.474675237e-01 4.54 -5.569997641e-02 -2.231925829e-01 -3.270426140e-01 4.56 -5.173854011e-02 -2.078568556e-01 -3.072430532e-01 4.58 -4.799916205e-02 -1.932531723e-01 -2.881227777e-01 4.60 -4.446986014e-02 -1.799277429e-01 -2.697185165e-01 4.62 -4.113924066e-02 -1.678083257e-01 -2.520528973e-01 4.64 -3.799647899e-02 -1.562923484e-01 -2.351370702e-01 4.66 -3.503129914e-02 -1.453589309e-01 -2.189729173e-01 4.68 -3.223395234e-02 -1.349862544e-01 -2.035549102e-01 4.70 -2.959519538e-02 -1.251519427e-01 -1.888716660e-01 4.72 -2.710626866e-02 -1.158333740e-01 -1.749072467e-01 4.74 -2.475338691e-02 -1.070079330e-01 -1.616422417e-01 4.76 -2.303958574e-02 -9.865321153e-02 -1.490546626e-01 4.78 -2.142456914e-02 -9.074716803e-02 -1.371206831e-01 4.80 -1.989688249e-02 -8.326825153e-02 -1.258152458e-01 4.82 -1.845197693e-02 -7.619549629e-02 -1.151125569e-01 4.84 -1.708552676e-02 -6.950859186e-02 -1.049864872e-01 4.86 -1.579341971e-02 -6.318793290e-02 -9.541089337e-02 4.88 -1.457174748e-02 -5.721465302e-02 -8.635987443e-02 4.90 -1.341679654e-02 -5.157064413e-02 -7.780797153e-02 4.92 -1.232503928e-02 -4.623817111e-02 -6.972972322e-02 4.94 -1.129312542e-02 -4.116444873e-02 -6.204594046e-02 4.96 -1.031787385e-02 -3.701567761e-02 -5.576948572e-02 4.98 -9.396264621e-03 -3.370104424e-02 -5.076096375e-02 5.00 -8.525431421e-03 -3.054776786e-02 -4.599785567e-02 5.02 -7.702654247e-03 -2.757295919e-02 -4.150618226e-02 5.04 -6.925352434e-03 -2.476694719e-02 -3.727123363e-02 5.06 -6.191077935e-03 -2.212038342e-02 -3.327875808e-02 5.08 -5.497508922e-03 -1.962440708e-02 -2.951522308e-02 5.10 -4.842443649e-03 -1.727062411e-02 -2.596779176e-02 5.12 -4.223794597e-03 -1.505108645e-02 -2.262429765e-02 5.14 -3.639582879e-03 -1.295827141e-02 -1.947321830e-02 5.16 -3.087932895e-03 -1.098506161e-02 -1.650364834e-02 5.18 -2.567067238e-03 -9.124725336e-03 -1.370527226e-02 5.20 -2.075301822e-03 -7.370897463e-03 -1.106833731e-02 5.22 -1.611041232e-03 -5.717561002e-03 -8.583626682e-03 5.24 -1.172774294e-03 -4.159029354e-03 -6.242433275e-03 5.26 -7.590698532e-04 -2.689929255e-03 -4.036534141e-03 5.28 -3.688109605e-04 -1.306027841e-03 -1.959431335e-03 5.30 -7.108680947e-16 -2.036946339e-15 -2.377450817e-15 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 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