# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Dickel-D-E-Baskes-M-I-Aslam-I-Barrett-C-D--Mg-Al-Zn # implementation = 2018--Dickel-D-E--Mg-Al-Zn--LAMMPS--ipr1 # composition = Al3Mg # 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 2.146415197e+02 nan nan 1.06 2.019521459e+02 nan nan 1.08 1.900705626e+02 nan nan 1.10 1.788798647e+02 nan nan 1.12 1.682733175e+02 2.086494918e+02 nan 1.14 1.579484018e+02 1.976209524e+02 nan 1.16 1.478937519e+02 1.871838954e+02 2.102499979e+02 1.18 1.381769580e+02 1.772600108e+02 2.000282709e+02 1.20 1.288465939e+02 1.677913526e+02 1.903315795e+02 1.22 1.199357184e+02 1.587355085e+02 1.810727002e+02 1.24 1.114647659e+02 1.500616861e+02 1.721891364e+02 1.26 1.034439915e+02 1.416895717e+02 1.635500904e+02 1.28 9.587553059e+01 1.335012366e+02 1.549732062e+02 1.30 8.875513445e+01 1.255373873e+02 1.465179960e+02 1.32 8.207361837e+01 1.178340360e+02 1.382400463e+02 1.34 7.581806770e+01 1.104177991e+02 1.301832899e+02 1.36 6.997283461e+01 1.033073976e+02 1.223816919e+02 1.38 6.452035612e+01 9.651495479e+01 1.148607240e+02 1.40 5.944182003e+01 9.004711442e+01 1.076386510e+02 1.42 5.471770181e+01 8.390600431e+01 1.007276530e+02 1.44 5.032819297e+01 7.809006425e+01 9.413480377e+01 1.46 4.625353786e+01 7.259475618e+01 8.786292119e+01 1.48 4.247429471e+01 6.741317145e+01 8.191130670e+01 1.50 3.897153333e+01 6.253654840e+01 7.627638490e+01 1.52 3.572698094e+01 5.795471179e+01 7.095225629e+01 1.54 3.272312567e+01 5.365644419e+01 6.593117286e+01 1.56 2.994328542e+01 4.962979836e+01 6.120394588e+01 1.58 2.737164937e+01 4.586235826e+01 5.676029415e+01 1.60 2.499329735e+01 4.234145589e+01 5.258913999e+01 1.62 2.279420209e+01 3.905434976e+01 4.867885922e+01 1.64 2.076121835e+01 3.598837059e+01 4.501749072e+01 1.66 1.888206171e+01 3.313103868e+01 4.159291162e+01 1.68 1.714527951e+01 3.047015728e+01 3.839298292e+01 1.70 1.554021702e+01 2.799388526e+01 3.540566874e+01 1.72 1.405698155e+01 2.569079260e+01 3.261913323e+01 1.74 1.268640322e+01 2.354990093e+01 3.002181794e+01 1.76 1.141999443e+01 2.156071189e+01 2.760250248e+01 1.78 1.024990933e+01 1.971322473e+01 2.535035113e+01 1.80 9.168903477e+00 1.799794561e+01 2.325494715e+01 1.82 8.170294540e+00 1.640589076e+01 2.130631700e+01 1.84 7.247923935e+00 1.492858327e+01 1.949494583e+01 1.86 6.396118353e+00 1.355804505e+01 1.781178584e+01 1.88 5.609635942e+00 1.228678527e+01 1.624825861e+01 1.90 4.883617024e+00 1.110778589e+01 1.479625236e+01 1.92 4.213555827e+00 1.001448501e+01 1.344811534e+01 1.94 3.595276115e+00 9.000758637e+00 1.219664601e+01 1.96 3.024908687e+00 8.060901343e+00 1.103508070e+01 1.98 2.498870561e+00 7.189603666e+00 9.957079279e+00 2.00 2.013845679e+00 6.381923157e+00 8.956709370e+00 2.02 1.566766934e+00 5.633261748e+00 8.028429518e+00 2.04 1.154799448e+00 4.939346935e+00 7.167071635e+00 2.06 7.753247990e-01 4.296212862e+00 6.367823051e+00 2.08 4.259265361e-01 3.700183008e+00 5.626208382e+00 2.10 1.043766141e-01 3.147853267e+00 4.938071444e+00 2.12 -1.913774456e-01 2.636075239e+00 4.299557379e+00 2.14 -4.632246040e-01 2.161940117e+00 3.707095123e+00 2.16 -7.129016199e-01 1.722763191e+00 3.157380305e+00 2.18 -9.420036945e-01 1.316066755e+00 2.647358676e+00 2.20 -1.151994476e+00 9.395613370e-01 2.174210122e+00 2.22 -1.344215486e+00 5.911318949e-01 1.735333306e+00 2.24 -1.519896108e+00 2.688258920e-01 1.328330970e+00 2.26 -1.680170297e+00 -2.915802053e-02 9.509959049e-01 2.28 -1.826090448e+00 -3.044823831e-01 6.012950840e-01 2.30 -1.958636318e+00 -5.586882075e-01 2.773462465e-01 2.32 -2.078721472e+00 -7.932070924e-01 -2.259797784e-02 2.34 -2.187197985e+00 -1.009369083e+00 -3.001597271e-01 2.36 -2.284847731e+00 -1.208409812e+00 -5.568446644e-01 2.38 -2.372363433e+00 -1.391477102e+00 -7.940500599e-01 2.40 -2.450390799e+00 -1.559637055e+00 -1.013072261e+00 2.42 -2.519539186e+00 -1.713879696e+00 -1.215113612e+00 2.44 -2.580383587e+00 -1.855124206e+00 -1.401288870e+00 2.46 -2.633466503e+00 -1.984223775e+00 -1.572631170e+00 2.48 -2.679299715e+00 -2.101970117e+00 -1.730097575e+00 2.50 -2.718365954e+00 -2.209094214e+00 -1.874574775e+00 2.52 -2.751120484e+00 -2.306263285e+00 -2.006888917e+00 2.54 -2.777992591e+00 -2.394100894e+00 -2.127814186e+00 2.56 -2.799386997e+00 -2.473193869e+00 -2.238076508e+00 2.58 -2.815685191e+00 -2.544094504e+00 -2.338356642e+00 2.60 -2.827246694e+00 -2.607322617e+00 -2.429293062e+00 2.62 -2.834410247e+00 -2.663367492e+00 -2.511484655e+00 2.64 -2.837494940e+00 -2.712689682e+00 -2.585493237e+00 2.66 -2.836801280e+00 -2.755722721e+00 -2.651845908e+00 2.68 -2.832612200e+00 -2.792874715e+00 -2.711037244e+00 2.70 -2.825194009e+00 -2.824529846e+00 -2.763531361e+00 2.72 -2.814797302e+00 -2.851049775e+00 -2.809763826e+00 2.74 -2.801657807e+00 -2.872774963e+00 -2.850143461e+00 2.76 -2.785997199e+00 -2.890025919e+00 -2.885054018e+00 2.78 -2.768023861e+00 -2.903104359e+00 -2.914855752e+00 2.80 -2.747933613e+00 -2.912294304e+00 -2.939886888e+00 2.82 -2.725910391e+00 -2.917863108e+00 -2.960464994e+00 2.84 -2.702126902e+00 -2.920062429e+00 -2.976888273e+00 2.86 -2.676745236e+00 -2.919129139e+00 -2.989436763e+00 2.88 -2.649916679e+00 -2.915284128e+00 -2.998370397e+00 2.90 -2.621777930e+00 -2.908721558e+00 -3.003912717e+00 2.92 -2.592455456e+00 -2.899619828e+00 -3.006267186e+00 2.94 -2.562068409e+00 -2.888148765e+00 -3.005627824e+00 2.96 -2.530728986e+00 -2.874470002e+00 -3.002179641e+00 2.98 -2.498542763e+00 -2.858737315e+00 -2.996099004e+00 3.00 -2.465609016e+00 -2.841096955e+00 -2.987554004e+00 3.02 -2.432021024e+00 -2.821687961e+00 -2.976704802e+00 3.04 -2.397866360e+00 -2.800642461e+00 -2.963703961e+00 3.06 -2.363227176e+00 -2.778085968e+00 -2.948696763e+00 3.08 -2.328180466e+00 -2.754137660e+00 -2.931821522e+00 3.10 -2.292798322e+00 -2.728910647e+00 -2.913209875e+00 3.12 -2.257148180e+00 -2.702512234e+00 -2.892987064e+00 3.14 -2.221293052e+00 -2.675044167e+00 -2.871272211e+00 3.16 -2.185291750e+00 -2.646602878e+00 -2.848178575e+00 3.18 -2.149199099e+00 -2.617279710e+00 -2.823813806e+00 3.20 -2.113066140e+00 -2.587161141e+00 -2.798280186e+00 3.22 -2.076940325e+00 -2.556328998e+00 -2.771674854e+00 3.24 -2.040865702e+00 -2.524860660e+00 -2.744090033e+00 3.26 -2.004883093e+00 -2.492829255e+00 -2.715613243e+00 3.28 -1.969030269e+00 -2.460303846e+00 -2.686327501e+00 3.30 -1.933343377e+00 -2.427349618e+00 -2.656311519e+00 3.32 -1.897859448e+00 -2.394028045e+00 -2.625639893e+00 3.34 -1.862596724e+00 -2.360397062e+00 -2.594383282e+00 3.36 -1.827584858e+00 -2.326511224e+00 -2.562608583e+00 3.38 -1.792851131e+00 -2.292421857e+00 -2.530379092e+00 3.40 -1.758418104e+00 -2.258177210e+00 -2.497754671e+00 3.42 -1.724306341e+00 -2.223822593e+00 -2.464791894e+00 3.44 -1.690536746e+00 -2.189400514e+00 -2.431544198e+00 3.46 -1.657129464e+00 -2.154950810e+00 -2.398062023e+00 3.48 -1.624085687e+00 -2.120510771e+00 -2.364392944e+00 3.50 -1.591425785e+00 -2.086115261e+00 -2.330581803e+00 3.52 -1.559162281e+00 -2.051796828e+00 -2.296670833e+00 3.54 -1.527305471e+00 -2.017585823e+00 -2.262699778e+00 3.56 -1.495864281e+00 -1.983510496e+00 -2.228706003e+00 3.58 -1.464846349e+00 -1.949597103e+00 -2.194724608e+00 3.60 -1.434258102e+00 -1.915870002e+00 -2.160788530e+00 3.62 -1.404104832e+00 -1.882351744e+00 -2.126928646e+00 3.64 -1.374390763e+00 -1.849063162e+00 -2.093173865e+00 3.66 -1.345119121e+00 -1.816023459e+00 -2.059551225e+00 3.68 -1.316292196e+00 -1.783250285e+00 -2.026085981e+00 3.70 -1.287911403e+00 -1.750759815e+00 -1.992801684e+00 3.72 -1.259977341e+00 -1.718566832e+00 -1.959720272e+00 3.74 -1.232489841e+00 -1.686684789e+00 -1.926862138e+00 3.76 -1.205448028e+00 -1.655125879e+00 -1.894246211e+00 3.78 -1.178850359e+00 -1.623901106e+00 -1.861890025e+00 3.80 -1.152694678e+00 -1.593020341e+00 -1.829809788e+00 3.82 -1.126978255e+00 -1.562492384e+00 -1.798020446e+00 3.84 -1.101697827e+00 -1.532325021e+00 -1.766535749e+00 3.86 -1.076849644e+00 -1.502525082e+00 -1.735368305e+00 3.88 -1.052429498e+00 -1.473098488e+00 -1.704529644e+00 3.90 -1.028432764e+00 -1.444050303e+00 -1.674030269e+00 3.92 -1.004854430e+00 -1.415384782e+00 -1.643879710e+00 3.94 -9.816891305e-01 -1.387105418e+00 -1.614086574e+00 3.96 -9.589311767e-01 -1.359214982e+00 -1.584658591e+00 3.98 -9.365745827e-01 -1.331715566e+00 -1.555602665e+00 4.00 -9.146130931e-01 -1.304608625e+00 -1.526924912e+00 4.02 -8.930402082e-01 -1.277895009e+00 -1.498630706e+00 4.04 -8.718492073e-01 -1.251575006e+00 -1.470724718e+00 4.06 -8.510331711e-01 -1.225648371e+00 -1.443210956e+00 4.08 -8.305850025e-01 -1.200114362e+00 -1.416092797e+00 4.10 -8.104974466e-01 -1.174971767e+00 -1.389373029e+00 4.12 -7.907631091e-01 -1.150218941e+00 -1.363053876e+00 4.14 -7.713744738e-01 -1.125853825e+00 -1.337137039e+00 4.16 -7.523239193e-01 -1.101873981e+00 -1.311623720e+00 4.18 -7.336037339e-01 -1.078276613e+00 -1.286515705e+00 4.20 -7.152061309e-01 -1.055058594e+00 -1.261959064e+00 4.22 -6.971232617e-01 -1.032216487e+00 -1.238645826e+00 4.24 -6.793472290e-01 -1.009746568e+00 -1.216473345e+00 4.26 -6.618700988e-01 -9.876448484e-01 -1.192981525e+00 4.28 -6.446839120e-01 -9.659070925e-01 -1.169834276e+00 4.30 -6.277806949e-01 -9.445288382e-01 -1.147088199e+00 4.32 -6.111524698e-01 -9.235054141e-01 -1.124741461e+00 4.34 -5.947912643e-01 -9.028319573e-01 -1.102791950e+00 4.36 -5.786891205e-01 -8.825034289e-01 -1.081237293e+00 4.38 -5.628381040e-01 -8.625146303e-01 -1.060074878e+00 4.40 -5.472303120e-01 -8.428602169e-01 -1.039301867e+00 4.42 -5.318578812e-01 -8.235347126e-01 -1.018915213e+00 4.44 -5.167129958e-01 -8.045325230e-01 -9.989116792e-01 4.46 -5.017878948e-01 -7.858479473e-01 -9.792878495e-01 4.48 -4.870748795e-01 -7.674751909e-01 -9.600401443e-01 4.50 -4.725663203e-01 -7.494083765e-01 -9.411648340e-01 4.52 -4.582546644e-01 -7.316415543e-01 -9.226580514e-01 4.54 -4.441324422e-01 -7.141687130e-01 -9.045158035e-01 4.56 -4.301922752e-01 -6.969837889e-01 -8.867339833e-01 4.58 -4.164268828e-01 -6.800806754e-01 -8.693083805e-01 4.60 -4.028290898e-01 -6.634532316e-01 -8.522346915e-01 4.62 -3.893918343e-01 -6.470952909e-01 -8.355085296e-01 4.64 -3.761081753e-01 -6.310006692e-01 -8.191254338e-01 4.66 -3.629713015e-01 -6.151631721e-01 -8.030808777e-01 4.68 -3.499745393e-01 -5.995766028e-01 -7.873702776e-01 4.70 -3.371113627e-01 -5.842347691e-01 -7.719890005e-01 4.72 -3.243754027e-01 -5.691314904e-01 -7.569323713e-01 4.74 -3.117604576e-01 -5.542606042e-01 -7.421956800e-01 4.76 -2.992605040e-01 -5.396159728e-01 -7.277741877e-01 4.78 -2.868697088e-01 -5.251914900e-01 -7.136631333e-01 4.80 -2.745824413e-01 -5.109810870e-01 -6.998577394e-01 4.82 -2.623931110e-01 -4.969787389e-01 -6.863532172e-01 4.84 -2.493100968e-01 -4.831784710e-01 -6.731447721e-01 4.86 -2.230666137e-01 -4.695743649e-01 -6.602276085e-01 4.88 -1.229279250e-01 -4.561605649e-01 -6.475969344e-01 4.90 3.150496826e-02 -4.429312844e-01 -6.352479653e-01 4.92 4.320030933e-02 -4.298808122e-01 -6.231759286e-01 4.94 5.455210573e-02 -4.170035195e-01 -6.113760672e-01 4.96 6.555931444e-02 -4.042938663e-01 -5.998436428e-01 4.98 7.622116806e-02 -3.917464085e-01 -5.885739396e-01 5.00 8.653719735e-02 -3.793558056e-01 -5.775622669e-01 5.02 9.650725241e-02 -3.671168275e-01 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