# 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 = 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 1.246331303e+03 nan nan 0.92 1.139380291e+03 nan nan 0.94 1.042656336e+03 nan nan 0.96 9.550360083e+02 nan nan 0.98 8.755362521e+02 1.253308391e+03 nan 1.00 8.032972793e+02 1.154086300e+03 1.295131981e+03 1.02 7.375621265e+02 1.063625184e+03 1.194921527e+03 1.04 6.776649948e+02 9.810333125e+02 1.103379663e+03 1.06 6.230180863e+02 9.055246206e+02 1.019640804e+03 1.08 5.731016246e+02 8.364041858e+02 9.429412865e+02 1.10 5.274537647e+02 7.730531815e+02 8.726005201e+02 1.12 4.856648202e+02 7.149230088e+02 8.080157703e+02 1.14 4.473694557e+02 6.615250456e+02 7.486486561e+02 1.16 4.122426607e+02 6.124218365e+02 6.940190237e+02 1.18 3.799927230e+02 5.672234364e+02 6.436977110e+02 1.20 3.503587483e+02 5.255806602e+02 5.972992835e+02 1.22 3.231068913e+02 4.871796752e+02 5.544785557e+02 1.24 2.980261062e+02 4.517374466e+02 5.149251717e+02 1.26 2.749267255e+02 4.189995709e+02 4.783584637e+02 1.28 2.536379537e+02 3.887368641e+02 4.445261144e+02 1.30 2.340051741e+02 3.607424631e+02 4.132006096e+02 1.32 2.158877767e+02 3.348276914e+02 3.841748856e+02 1.34 1.991590397e+02 3.108224795e+02 3.572618446e+02 1.36 1.837040674e+02 2.885725076e+02 3.322917016e+02 1.38 1.694180247e+02 2.679373485e+02 3.091104246e+02 1.40 1.562053075e+02 2.487893829e+02 2.875769494e+02 1.42 1.439792563e+02 2.310118559e+02 2.675628354e+02 1.44 1.326608554e+02 2.144978290e+02 2.489511746e+02 1.46 1.221780770e+02 1.991501756e+02 2.316350604e+02 1.48 1.124646891e+02 1.848798236e+02 2.155170197e+02 1.50 1.034599969e+02 1.716050814e+02 2.005068279e+02 1.52 9.510877508e+01 1.592511812e+02 1.865217111e+02 1.54 8.736051000e+01 1.477496722e+02 1.734863131e+02 1.56 8.016874401e+01 1.370374825e+02 1.613312304e+02 1.58 7.349094783e+01 1.270562086e+02 1.499924307e+02 1.60 6.728810424e+01 1.177521157e+02 1.394111675e+02 1.62 6.152394716e+01 1.090761742e+02 1.295334256e+02 1.64 5.616549105e+01 1.009832062e+02 1.203088049e+02 1.66 5.118241571e+01 9.343131432e+01 1.116911966e+02 1.68 4.654682103e+01 8.638194359e+01 1.036380339e+02 1.70 4.223294351e+01 7.979950124e+01 9.610994781e+01 1.72 3.821707736e+01 7.365108877e+01 8.907029488e+01 1.74 3.447748860e+01 6.790626114e+01 8.248535942e+01 1.76 3.100230131e+01 6.253686504e+01 7.632391475e+01 1.78 2.777766690e+01 5.751705356e+01 7.055725265e+01 1.80 2.479630770e+01 5.282240197e+01 6.515819444e+01 1.82 2.204196586e+01 4.843043962e+01 6.010173287e+01 1.84 1.949945289e+01 4.432047203e+01 5.536481166e+01 1.86 1.715454426e+01 4.047332237e+01 5.092603982e+01 1.88 1.499392429e+01 3.687122304e+01 4.676553417e+01 1.90 1.300507750e+01 3.349761011e+01 4.286478688e+01 1.92 1.117634319e+01 3.034930704e+01 3.920658553e+01 1.94 9.496789640e+00 2.741266504e+01 3.577495638e+01 1.96 7.956082317e+00 2.468130598e+01 3.256013597e+01 1.98 6.544776154e+00 2.214254177e+01 2.955082159e+01 2.00 5.253815313e+00 1.978439937e+01 2.674427023e+01 2.02 4.074774912e+00 1.759563857e+01 2.412983063e+01 2.04 2.999830320e+00 1.556568356e+01 2.169540628e+01 2.06 2.021652256e+00 1.368460728e+01 1.943005187e+01 2.08 1.133246164e+00 1.194295211e+01 1.732351463e+01 2.10 3.282864630e-01 1.033183408e+01 1.536612383e+01 2.12 -3.992493048e-01 8.842953175e+00 1.354874252e+01 2.14 -1.054286693e+00 7.468419730e+00 1.186277459e+01 2.16 -1.642709202e+00 6.200903820e+00 1.030011633e+01 2.18 -2.169507621e+00 5.033532410e+00 8.853073103e+00 2.20 -2.639328307e+00 3.959859064e+00 7.514451985e+00 2.22 -3.056506231e+00 2.973754109e+00 6.277479436e+00 2.24 -3.424998133e+00 2.069518032e+00 5.135764288e+00 2.26 -3.748707578e+00 1.241783102e+00 4.083284017e+00 2.28 -4.031559100e+00 4.854838290e-01 3.114356085e+00 2.30 -4.276498321e+00 -2.041827882e-01 2.223634293e+00 2.32 -4.486674538e+00 -8.312656389e-01 1.406087212e+00 2.34 -4.665056005e+00 -1.400182870e+00 6.569743380e-01 2.36 -4.814190199e+00 -1.915038200e+00 -2.816856501e-02 2.38 -4.936504548e+00 -2.379566805e+00 -6.533601626e-01 2.40 -5.034159292e+00 -2.797277745e+00 -1.222761276e+00 2.42 -5.109508907e+00 -3.171483562e+00 -1.740099827e+00 2.44 -5.164807526e+00 -3.505163990e+00 -2.208871903e+00 2.46 -5.201671784e+00 -3.801313668e+00 -2.632366881e+00 2.48 -5.221746549e+00 -4.062663530e+00 -3.013674898e+00 2.50 -5.226623701e+00 -4.291774097e+00 -3.355774150e+00 2.52 -5.217839448e+00 -4.491046413e+00 -3.661298131e+00 2.54 -5.196763237e+00 -4.662731104e+00 -3.932835339e+00 2.56 -5.164660763e+00 -4.808936948e+00 -4.172800196e+00 2.58 -5.122701075e+00 -4.931604803e+00 -4.383459827e+00 2.60 -5.071962974e+00 -5.031944417e+00 -4.566942386e+00 2.62 -5.013441015e+00 -5.112362236e+00 -4.725244932e+00 2.64 -4.948051676e+00 -5.174482356e+00 -4.860241469e+00 2.66 -4.876918307e+00 -5.220047776e+00 -4.973727660e+00 2.68 -4.800789627e+00 -5.250471382e+00 -5.067275226e+00 2.70 -4.720095752e+00 -5.266808084e+00 -5.142464189e+00 2.72 -4.635472828e+00 -5.270270234e+00 -5.200738325e+00 2.74 -4.547296133e+00 -5.262064537e+00 -5.243451347e+00 2.76 -4.454296351e+00 -5.243250444e+00 -5.271870284e+00 2.78 -4.359117090e+00 -5.215856371e+00 -5.287144795e+00 2.80 -4.262311915e+00 -5.180444749e+00 -5.290453795e+00 2.82 -4.164233421e+00 -5.137178088e+00 -5.282798608e+00 2.84 -4.065839017e+00 -5.086851747e+00 -5.265147295e+00 2.86 -3.967804211e+00 -5.030207114e+00 -5.238403421e+00 2.88 -3.869207773e+00 -4.967932901e+00 -5.203410141e+00 2.90 -3.770558549e+00 -4.900695710e+00 -5.160953793e+00 2.92 -3.672088978e+00 -4.829360828e+00 -5.111767226e+00 2.94 -3.574035230e+00 -4.754152979e+00 -5.056533005e+00 2.96 -3.476880162e+00 -4.675566867e+00 -4.995886410e+00 2.98 -3.380514198e+00 -4.593948852e+00 -4.930418287e+00 3.00 -3.285091418e+00 -4.507949380e+00 -4.860677721e+00 3.02 -3.190754538e+00 -4.419893608e+00 -4.787174576e+00 3.04 -3.097629446e+00 -4.330265176e+00 -4.710374996e+00 3.06 -3.005826545e+00 -4.239394306e+00 -4.630855399e+00 3.08 -2.915458487e+00 -4.147589780e+00 -4.548848514e+00 3.10 -2.826797962e+00 -4.055107533e+00 -4.464435049e+00 3.12 -2.739692163e+00 -3.962025672e+00 -4.378335577e+00 3.14 -2.654202754e+00 -3.868713494e+00 -4.290859685e+00 3.16 -2.570381615e+00 -3.775468535e+00 -4.202300697e+00 3.18 -2.488271381e+00 -3.682474840e+00 -4.112928703e+00 3.20 -2.407903377e+00 -3.589906732e+00 -4.022881518e+00 3.22 -2.329411696e+00 -3.497921301e+00 -3.932615534e+00 3.24 -2.252729287e+00 -3.406641560e+00 -3.842296343e+00 3.26 -2.177839044e+00 -3.317153789e+00 -3.752020605e+00 3.28 -2.104762507e+00 -3.228895495e+00 -3.661965689e+00 3.30 -2.033505947e+00 -3.141635972e+00 -3.572291005e+00 3.32 -1.964027735e+00 -3.055467372e+00 -3.483141319e+00 3.34 -1.896308257e+00 -2.970472694e+00 -3.394647743e+00 3.36 -1.830267354e+00 -2.886724763e+00 -3.306928682e+00 3.38 -1.765755631e+00 -2.804287056e+00 -3.220090673e+00 3.40 -1.702736790e+00 -2.723226406e+00 -3.134229179e+00 3.42 -1.641371543e+00 -2.643735300e+00 -3.049429384e+00 3.44 -1.581795610e+00 -2.565688085e+00 -2.965767055e+00 3.46 -1.523982889e+00 -2.489119127e+00 -2.883309127e+00 3.48 -1.467855429e+00 -2.414055155e+00 -2.802113992e+00 3.50 -1.413358218e+00 -2.340518786e+00 -2.722232738e+00 3.52 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-1.534227636e+00 3.88 -6.546485463e-01 -1.227355871e+00 -1.482193958e+00 3.90 -6.275450028e-01 -1.182976862e+00 -1.431524051e+00 3.92 -6.009631849e-01 -1.139874431e+00 -1.382183509e+00 3.94 -5.747881085e-01 -1.098039853e+00 -1.334249213e+00 3.96 -5.489502031e-01 -1.057464947e+00 -1.287648262e+00 3.98 -5.234143514e-01 -1.018141319e+00 -1.242356572e+00 4.00 -4.981710149e-01 -9.799748745e-01 -1.198349127e+00 4.02 -4.732069241e-01 -9.427790558e-01 -1.155570256e+00 4.04 -4.485425174e-01 -9.066464619e-01 -1.114010515e+00 4.06 -4.242087791e-01 -8.716627148e-01 -1.073663608e+00 4.08 -4.002607986e-01 -8.378882071e-01 -1.034523133e+00 4.10 -3.768668654e-01 -8.053623103e-01 -9.965636996e-01 4.12 -3.541546529e-01 -7.741069834e-01 -9.595680148e-01 4.14 -3.322166172e-01 -7.441677662e-01 -9.235563931e-01 4.16 -3.111166125e-01 -7.157071116e-01 -8.886222910e-01 4.18 -2.908954029e-01 -6.884389773e-01 -8.548337893e-01 4.20 -2.715752433e-01 -6.620597013e-01 -8.222376725e-01 4.22 -2.531636768e-01 -6.363435494e-01 -7.908629415e-01 4.24 -2.356566733e-01 -6.111275544e-01 -7.607242281e-01 4.26 -2.190412159e-01 -5.862988450e-01 -7.319611829e-01 4.28 -2.032974248e-01 -5.617841017e-01 -7.045385412e-01 4.30 -1.883999002e-01 -5.375408180e-01 -6.781283133e-01 4.32 -1.742856017e-01 -5.135500990e-01 -6.524776686e-01 4.34 -1.621649829e-01 -4.898107503e-01 -6.274000016e-01 4.36 -1.513213742e-01 -4.663344700e-01 -6.027620657e-01 4.38 -1.410854251e-01 -4.430942770e-01 -5.784731942e-01 4.40 -1.314238541e-01 -4.200620540e-01 -5.544763037e-01 4.42 -1.223088591e-01 -3.973979349e-01 -5.307404239e-01 4.44 -1.137131462e-01 -3.752411452e-01 -5.072545247e-01 4.46 -1.056100988e-01 -3.536974500e-01 -4.840224480e-01 4.48 -9.797390318e-02 -3.328449403e-01 -4.610573100e-01 4.50 -9.077963903e-02 -3.127389223e-01 -4.383040866e-01 4.52 -8.400333979e-02 -2.934160423e-01 -4.157944423e-01 4.54 -7.762203060e-02 -2.748977589e-01 -3.936858122e-01 4.56 -7.161374866e-02 -2.571929743e-01 -3.721016883e-01 4.58 -6.595754664e-02 -2.402769693e-01 -3.511356116e-01 4.60 -6.063348574e-02 -2.248295306e-01 -3.308563034e-01 4.62 -5.562261950e-02 -2.107706447e-01 -3.113120125e-01 4.64 -5.090697076e-02 -1.973863612e-01 -2.925341929e-01 4.66 -4.646950365e-02 -1.846795005e-01 -2.745406080e-01 4.68 -4.229409158e-02 -1.726271848e-01 -2.573379427e-01 4.70 -3.836548272e-02 -1.612051152e-01 -2.409239966e-01 4.72 -3.467201678e-02 -1.503881670e-01 -2.252895213e-01 4.74 -3.121711165e-02 -1.401507927e-01 -2.104197549e-01 4.76 -2.866779767e-02 -1.304673476e-01 -1.962956978e-01 4.78 -2.630205787e-02 -1.213123488e-01 -1.828951690e-01 4.80 -2.407776371e-02 -1.126558821e-01 -1.701936814e-01 4.82 -2.198374428e-02 -1.046202583e-01 -1.581651535e-01 4.84 -2.001252279e-02 -9.708549512e-02 -1.467824972e-01 4.86 -1.815703577e-02 -8.996877452e-02 -1.360180907e-01 4.88 -1.641061216e-02 -8.324860970e-02 -1.258441596e-01 4.90 -1.476695328e-02 -7.690432057e-02 -1.162330800e-01 4.92 -1.322011343e-02 -7.091605824e-02 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-6.163415810e-03 -9.249729232e-03 5.30 -1.624052029e-05 -4.260731659e-03 -6.391261625e-03 5.32 -2.566832974e-06 -3.739059888e-03 -5.608612856e-03 5.34 0.000000000e+00 -3.289413137e-03 -4.934119705e-03 5.36 0.000000000e+00 -2.876190496e-03 -4.314285743e-03 5.38 0.000000000e+00 -2.487659092e-03 -3.731488638e-03 5.40 0.000000000e+00 -2.122391379e-03 -3.183587068e-03 5.42 0.000000000e+00 -1.779039374e-03 -2.668559061e-03 5.44 0.000000000e+00 -1.456330383e-03 -2.184495574e-03 5.46 0.000000000e+00 -1.153062958e-03 -1.729594437e-03 5.48 0.000000000e+00 -8.681030839e-04 -1.302154626e-03 5.50 0.000000000e+00 -6.003805584e-04 -9.005708377e-04 5.52 0.000000000e+00 -3.488855084e-04 -5.233282626e-04 5.54 0.000000000e+00 -1.111487262e-04 -1.667230894e-04 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 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 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