# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Schopf-D-Brommer-P-Frigan-B-Trebin-H-R--Al-Mn-Pd # implementation = 2012--Schopf-D--Al-Mn-Pd--LAMMPS--ipr1 # composition = Al3Pd # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 -1.702768401e+03 nan nan 1.08 -1.541389269e+03 nan nan 1.10 -1.391611292e+03 nan nan 1.12 -1.252469399e+03 nan nan 1.14 -1.123465692e+03 nan nan 1.16 -1.004199688e+03 nan nan 1.18 -8.942421649e+02 -1.521891143e+03 -1.802561874e+03 1.20 -7.931466880e+02 -1.383132745e+03 -1.649930459e+03 1.22 -7.004575343e+02 -1.253843617e+03 -1.507113691e+03 1.24 -6.157116945e+02 -1.133612295e+03 -1.373716595e+03 1.26 -5.384386602e+02 -1.022012723e+03 -1.249319017e+03 1.28 -4.681566814e+02 -9.186142108e+02 -1.133481236e+03 1.30 -4.044138860e+02 -8.229823580e+02 -1.025755212e+03 1.32 -3.468737722e+02 -7.346731375e+02 -9.256876349e+02 1.34 -2.952133092e+02 -6.532354453e+02 -8.328194864e+02 1.36 -2.491083494e+02 -5.782137387e+02 -7.466867688e+02 1.38 -2.082307229e+02 -5.092156311e+02 -6.668188014e+02 1.40 -1.722471464e+02 -4.459876071e+02 -5.928254387e+02 1.42 -1.408202022e+02 -3.882816562e+02 -5.244729549e+02 1.44 -1.136095579e+02 -3.358450860e+02 -4.615250294e+02 1.46 -9.027340630e+01 -2.884179435e+02 -4.037411733e+02 1.48 -7.046764525e+01 -2.457327052e+02 -3.508773691e+02 1.50 -5.384577580e+01 -2.075184578e+02 -3.026852022e+02 1.52 -4.006087694e+01 -1.735059233e+02 -2.589133846e+02 1.54 -2.876659849e+01 -1.434269214e+02 -2.193109454e+02 1.56 -1.961602242e+01 -1.170105270e+02 -1.836273835e+02 1.58 -1.222907487e+01 -9.398171686e+01 -1.516152633e+02 1.60 -6.272713998e+00 -7.406321344e+01 -1.230729390e+02 1.62 -1.577909486e+00 -5.697899215e+01 -9.781858765e+01 1.64 2.002210915e+00 -4.245531654e+01 -7.566923462e+01 1.66 4.597370780e+00 -3.021868485e+01 -5.644052562e+01 1.68 6.340459655e+00 -1.999368165e+01 -3.994539740e+01 1.70 7.365953695e+00 -1.150977462e+01 -2.599434055e+01 1.72 7.808944973e+00 -4.536498583e+00 -1.439683494e+01 1.74 7.805209264e+00 1.082901080e+00 -4.962675314e+00 1.76 7.492037774e+00 5.460341381e+00 2.498575566e+00 1.78 7.007502064e+00 8.706514224e+00 8.216939364e+00 1.80 6.433484771e+00 1.095183113e+01 1.236395875e+01 1.82 5.784080182e+00 1.231855971e+01 1.510922522e+01 1.84 5.077520337e+00 1.293059128e+01 1.666107011e+01 1.86 4.331621106e+00 1.291363546e+01 1.721570133e+01 1.88 3.565217752e+00 1.239524373e+01 1.696516606e+01 1.90 2.798510765e+00 1.150419171e+01 1.610171333e+01 1.92 2.053092775e+00 1.036924828e+01 1.481845282e+01 1.94 1.351831739e+00 9.118050768e+00 1.330955729e+01 1.96 7.162504726e-01 7.871331349e+00 1.176192985e+01 1.98 1.463805193e-01 6.692468588e+00 1.027802968e+01 2.00 -3.657112724e-01 5.617408288e+00 8.918778852e+00 2.02 -8.272582298e-01 4.640013728e+00 7.680618229e+00 2.04 -1.244598769e+00 3.749654640e+00 6.551864310e+00 2.06 -1.622630687e+00 2.937277765e+00 5.521983647e+00 2.08 -1.965067609e+00 2.195397442e+00 4.581592327e+00 2.10 -2.274942992e+00 1.517644636e+00 3.721992676e+00 2.12 -2.554936934e+00 8.986782284e-01 2.935418441e+00 2.14 -2.807478776e+00 3.340019098e-01 2.215322974e+00 2.16 -3.034764201e+00 -1.801828308e-01 1.556410224e+00 2.18 -3.238828120e+00 -6.471777493e-01 9.542684955e-01 2.20 -3.421619588e+00 -1.070130791e+00 4.047486650e-01 2.22 -3.584936129e+00 -1.452326860e+00 -9.646084024e-02 2.24 -3.730368708e+00 -1.797182235e+00 -5.538318672e-01 2.26 -3.859288227e+00 -2.108073208e+00 -9.716702038e-01 2.28 -3.972915771e+00 -2.388159863e+00 -1.353847170e+00 2.30 -4.072439882e+00 -2.640426848e+00 -1.703752319e+00 2.32 -4.159118996e+00 -2.867838135e+00 -2.024356674e+00 2.34 -4.234299445e+00 -3.073399157e+00 -2.318280005e+00 2.36 -4.299253735e+00 -3.260000020e+00 -2.587797575e+00 2.38 -4.354890723e+00 -3.430084777e+00 -2.834806663e+00 2.40 -4.401549370e+00 -3.585384546e+00 -3.060755509e+00 2.42 -4.439178552e+00 -3.726974920e+00 -3.266648352e+00 2.44 -4.467714518e+00 -3.855548538e+00 -3.453117692e+00 2.46 -4.487460651e+00 -3.971651722e+00 -3.620596168e+00 2.48 -4.499187736e+00 -4.075767982e+00 -3.769592051e+00 2.50 -4.503959567e+00 -4.168314475e+00 -3.900935065e+00 2.52 -4.502835350e+00 -4.249583077e+00 -4.015869386e+00 2.54 -4.496689901e+00 -4.319778306e+00 -4.115913007e+00 2.56 -4.486220221e+00 -4.379150431e+00 -4.202617606e+00 2.58 -4.471983264e+00 -4.428074522e+00 -4.277370398e+00 2.60 -4.454438561e+00 -4.467075151e+00 -4.341349590e+00 2.62 -4.433958452e+00 -4.496828322e+00 -4.395555842e+00 2.64 -4.410870749e+00 -4.518121883e+00 -4.440866631e+00 2.66 -4.385459243e+00 -4.531798319e+00 -4.478091790e+00 2.68 -4.357989906e+00 -4.538680214e+00 -4.508042500e+00 2.70 -4.328689146e+00 -4.539479939e+00 -4.531560982e+00 2.72 -4.297755694e+00 -4.534776453e+00 -4.549490092e+00 2.74 -4.265343723e+00 -4.525040742e+00 -4.562565003e+00 2.76 -4.231556734e+00 -4.510671115e+00 -4.571333240e+00 2.78 -4.196437603e+00 -4.492047091e+00 -4.576149579e+00 2.80 -4.159971645e+00 -4.469540721e+00 -4.577226505e+00 2.82 -4.122110256e+00 -4.443573549e+00 -4.574705223e+00 2.84 -4.082829879e+00 -4.414641742e+00 -4.568690373e+00 2.86 -4.042215691e+00 -4.383316323e+00 -4.559267749e+00 2.88 -4.000532708e+00 -4.350214143e+00 -4.546494639e+00 2.90 -3.958238701e+00 -4.315909958e+00 -4.530414478e+00 2.92 -3.915905205e+00 -4.280871774e+00 -4.511074795e+00 2.94 -3.874094217e+00 -4.245431200e+00 -4.488608668e+00 2.96 -3.833253218e+00 -4.209815520e+00 -4.463266072e+00 2.98 -3.793693332e+00 -4.174196498e+00 -4.435412803e+00 3.00 -3.755619159e+00 -4.138743971e+00 -4.405465023e+00 3.02 -3.719172904e+00 -4.103641395e+00 -4.373811275e+00 3.04 -3.684463583e+00 -4.069085593e+00 -4.340758089e+00 3.06 -3.651580151e+00 -4.035280278e+00 -4.306524169e+00 3.08 -3.620586971e+00 -4.002404934e+00 -4.271248416e+00 3.10 -3.591516118e+00 -3.970611044e+00 -4.235021620e+00 3.12 -3.564363118e+00 -3.940015921e+00 -4.197906069e+00 3.14 -3.539090229e+00 -3.910704824e+00 -4.159945355e+00 3.16 -3.515629479e+00 -3.882724610e+00 -4.121168380e+00 3.18 -3.493886849e+00 -3.856087107e+00 -4.081606451e+00 3.20 -3.473754108e+00 -3.830768842e+00 -4.041309164e+00 3.22 -3.455124267e+00 -3.806713528e+00 -4.000368056e+00 3.24 -3.437913281e+00 -3.783844221e+00 -3.958944868e+00 3.26 -3.422085843e+00 -3.762070199e+00 -3.917310383e+00 3.28 -3.407666396e+00 -3.741304497e+00 -3.875861383e+00 3.30 -3.394735017e+00 -3.721466313e+00 -3.835112034e+00 3.32 -3.383390487e+00 -3.702478011e+00 -3.795632918e+00 3.34 -3.373691765e+00 -3.684251413e+00 -3.757943629e+00 3.36 -3.365601343e+00 -3.666673049e+00 -3.722417748e+00 3.38 -3.358960243e+00 -3.649611402e+00 -3.689221758e+00 3.40 -3.353506685e+00 -3.632943692e+00 -3.658332881e+00 3.42 -3.348922319e+00 -3.616602721e+00 -3.629608330e+00 3.44 -3.344878752e+00 -3.600613958e+00 -3.602858424e+00 3.46 -3.341070448e+00 -3.585104125e+00 -3.577908372e+00 3.48 -3.337229983e+00 -3.570264946e+00 -3.554621595e+00 3.50 -3.333126204e+00 -3.556291146e+00 -3.532910827e+00 3.52 -3.328556151e+00 -3.543315720e+00 -3.512725800e+00 3.54 -3.323326780e+00 -3.531379842e+00 -3.494023896e+00 3.56 -3.317244914e+00 -3.520435575e+00 -3.476747613e+00 3.58 -3.310122752e+00 -3.510377457e+00 -3.460826390e+00 3.60 -3.301789810e+00 -3.501071440e+00 -3.446168725e+00 3.62 -3.292109691e+00 -3.492381788e+00 -3.432666153e+00 3.64 -3.280991921e+00 -3.484179599e+00 -3.420191327e+00 3.66 -3.268401698e+00 -3.476344322e+00 -3.408594356e+00 3.68 -3.254353534e+00 -3.468762569e+00 -3.397707963e+00 3.70 -3.238897078e+00 -3.461317853e+00 -3.387350554e+00 3.72 -3.222100998e+00 -3.453888476e+00 -3.377339965e+00 3.74 -3.204047135e+00 -3.446346578e+00 -3.367510236e+00 3.76 -3.184834625e+00 -3.438561120e+00 -3.357738798e+00 3.78 -3.164594878e+00 -3.430397910e+00 -3.347968061e+00 3.80 -3.143504071e+00 -3.421718828e+00 -3.338218484e+00 3.82 -3.121771475e+00 -3.412386333e+00 -3.328587566e+00 3.84 -3.099611111e+00 -3.402262795e+00 -3.319216660e+00 3.86 -3.077195351e+00 -3.391213759e+00 -3.310249392e+00 3.88 -3.054621765e+00 -3.379111771e+00 -3.301788403e+00 3.90 -3.031896772e+00 -3.365842933e+00 -3.293868168e+00 3.92 -3.008943165e+00 -3.351315348e+00 -3.286453986e+00 3.94 -2.985632094e+00 -3.335471882e+00 -3.279459674e+00 3.96 -2.961816394e+00 -3.318304008e+00 -3.272772076e+00 3.98 -2.937360486e+00 -3.299869431e+00 -3.266273614e+00 4.00 -2.912158004e+00 -3.280303734e+00 -3.259856764e+00 4.02 -2.886138757e+00 -3.259820261e+00 -3.253428877e+00 4.04 -2.859263240e+00 -3.238697495e+00 -3.246916050e+00 4.06 -2.831522393e+00 -3.217243226e+00 -3.240256417e+00 4.08 -2.802922719e+00 -3.195743204e+00 -3.233396077e+00 4.10 -2.773475074e+00 -3.174410482e+00 -3.226281747e+00 4.12 -2.743190547e+00 -3.153352217e+00 -3.218862790e+00 4.14 -2.712084192e+00 -3.132561750e+00 -3.211088025e+00 4.16 -2.680174769e+00 -3.111938937e+00 -3.202907778e+00 4.18 -2.647479557e+00 -3.091329010e+00 -3.194274164e+00 4.20 -2.614014898e+00 -3.070559412e+00 -3.185139329e+00 4.22 -2.579797769e+00 -3.049470650e+00 -3.175456156e+00 4.24 -2.544852624e+00 -3.027935208e+00 -3.165178836e+00 4.26 -2.509210790e+00 -3.005864869e+00 -3.154261789e+00 4.28 -2.472912368e+00 -2.983210244e+00 -3.142660152e+00 4.30 -2.436003144e+00 -2.959955462e+00 -3.130329212e+00 4.32 -2.398532236e+00 -2.936106565e+00 -3.117224458e+00 4.34 -2.360544163e+00 -2.911673524e+00 -3.103302667e+00 4.36 -2.322041952e+00 -2.886668131e+00 -3.088521932e+00 4.38 -2.283023821e+00 -2.861100960e+00 -3.072839287e+00 4.40 -2.243501781e+00 -2.834984254e+00 -3.056213899e+00 4.42 -2.203488001e+00 -2.808331264e+00 -3.038605283e+00 4.44 -2.163076444e+00 -2.781155724e+00 -3.019974559e+00 4.46 -2.122405629e+00 -2.753471829e+00 -3.000284756e+00 4.48 -2.081629916e+00 -2.725294582e+00 -2.979502439e+00 4.50 -2.040909099e+00 -2.696639518e+00 -2.957598911e+00 4.52 -2.000383335e+00 -2.667522532e+00 -2.934553032e+00 4.54 -1.960034288e+00 -2.637960941e+00 -2.910355731e+00 4.56 -1.919766724e+00 -2.607970207e+00 -2.885010821e+00 4.58 -1.879339307e+00 -2.577565708e+00 -2.858542865e+00 4.60 -1.838605925e+00 -2.546761210e+00 -2.830998898e+00 4.62 -1.797431753e+00 -2.515572722e+00 -2.802454431e+00 4.64 -1.755857765e+00 -2.484018086e+00 -2.773011864e+00 4.66 -1.713880227e+00 -2.452115725e+00 -2.742794564e+00 4.68 -1.671843099e+00 -2.419888372e+00 -2.711939344e+00 4.70 -1.630361005e+00 -2.387360073e+00 -2.680579432e+00 4.72 -1.589830536e+00 -2.354556204e+00 -2.648832537e+00 4.74 -1.550628150e+00 -2.321501452e+00 -2.616787661e+00 4.76 -1.512976735e+00 -2.288199974e+00 -2.584493344e+00 4.78 -1.476991544e+00 -2.254649888e+00 -2.551961756e+00 4.80 -1.443043366e+00 -2.220851865e+00 -2.519170875e+00 4.82 -1.411242663e+00 -2.186808541e+00 -2.486082589e+00 4.84 -1.381074498e+00 -2.152536217e+00 -2.452654356e+00 4.86 -1.352065894e+00 -2.118091009e+00 -2.418846580e+00 4.88 -1.323897282e+00 -2.083541915e+00 -2.384633882e+00 4.90 -1.296360354e+00 -2.048960937e+00 -2.350003284e+00 4.92 -1.269124785e+00 -2.014443964e+00 -2.314959987e+00 4.94 -1.242003528e+00 -1.980029752e+00 -2.279515988e+00 4.96 -1.214868078e+00 -1.945688104e+00 -2.243666095e+00 4.98 -1.187719626e+00 -1.911323635e+00 -2.207397502e+00 5.00 -1.160491969e+00 -1.876771116e+00 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