# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # composition = HZr3 # 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 2024-11-27 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 2.027173996e+02 nan nan 0.92 1.921187018e+02 nan nan 0.94 1.820086738e+02 nan nan 0.96 1.723683642e+02 nan nan 0.98 1.631791575e+02 1.808923460e+02 nan 1.00 1.544228198e+02 1.724777131e+02 nan 1.02 1.460815376e+02 1.644029939e+02 1.766398768e+02 1.04 1.381379508e+02 1.566568085e+02 1.683032923e+02 1.06 1.305751795e+02 1.492279431e+02 1.603288743e+02 1.08 1.233768445e+02 1.421053695e+02 1.527018640e+02 1.10 1.165270832e+02 1.352782636e+02 1.454079890e+02 1.12 1.100105594e+02 1.287360210e+02 1.384334605e+02 1.14 1.038124697e+02 1.224682709e+02 1.317649699e+02 1.16 9.791854504e+01 1.164648883e+02 1.253896840e+02 1.18 9.231504944e+01 1.107160029e+02 1.192952390e+02 1.20 8.698877512e+01 1.052120072e+02 1.134697338e+02 1.22 8.192703558e+01 9.994356178e+01 1.079017216e+02 1.24 7.711765630e+01 9.490159948e+01 1.025802009e+02 1.26 7.254896383e+01 9.007732745e+01 9.749460547e+01 1.28 6.820977341e+01 8.546222791e+01 9.263479364e+01 1.30 6.408937558e+01 8.104805760e+01 8.799103681e+01 1.32 6.017752198e+01 7.682684599e+01 8.355400746e+01 1.34 5.646441055e+01 7.279089254e+01 7.931476674e+01 1.36 5.294067036e+01 6.893276304e+01 7.526475181e+01 1.38 4.959734627e+01 6.524528523e+01 7.139576299e+01 1.40 4.642588352e+01 6.172154377e+01 6.769995073e+01 1.42 4.341811232e+01 5.835487476e+01 6.416980272e+01 1.44 4.056623274e+01 5.513885975e+01 6.079813099e+01 1.46 3.786279967e+01 5.206731957e+01 5.757805917e+01 1.48 3.530070823e+01 4.913430778e+01 5.450300998e+01 1.50 3.287317941e+01 4.633410400e+01 5.156669295e+01 1.52 3.057374622e+01 4.366120722e+01 4.876309243e+01 1.54 2.839624015e+01 4.111032889e+01 4.608645597e+01 1.56 2.633477813e+01 3.867638613e+01 4.353128295e+01 1.58 2.438374995e+01 3.635449491e+01 4.109231371e+01 1.60 2.253780605e+01 3.413996328e+01 3.876451890e+01 1.62 2.079184592e+01 3.202828472e+01 3.654308937e+01 1.64 1.914100678e+01 3.001513159e+01 3.442342632e+01 1.66 1.758065286e+01 2.809634868e+01 3.240113192e+01 1.68 1.610636505e+01 2.626794693e+01 3.047200028e+01 1.70 1.471393099e+01 2.452609728e+01 2.863200883e+01 1.72 1.339933559e+01 2.286712471e+01 2.687730998e+01 1.74 1.215875198e+01 2.128750239e+01 2.520422332e+01 1.76 1.098853284e+01 1.978384610e+01 2.360922795e+01 1.78 9.885202092e+00 1.835290869e+01 2.208895535e+01 1.80 8.845447035e+00 1.699157486e+01 2.064018245e+01 1.82 7.866110744e+00 1.569685597e+01 1.925982510e+01 1.84 6.944184879e+00 1.446588515e+01 1.794493179e+01 1.86 6.076802803e+00 1.329591250e+01 1.669267766e+01 1.88 5.261233007e+00 1.218430048e+01 1.550035889e+01 1.90 4.494872849e+00 1.112851950e+01 1.436538718e+01 1.92 3.775242577e+00 1.012614360e+01 1.328528470e+01 1.94 3.099979626e+00 9.174846357e+00 1.225767909e+01 1.96 2.466833182e+00 8.272396935e+00 1.128029880e+01 1.98 1.873659000e+00 7.416656239e+00 1.035096868e+01 2.00 1.318414456e+00 6.605573257e+00 9.467605659e+00 2.02 7.991538366e-01 5.837181542e+00 8.628214734e+00 2.04 3.140238409e-01 5.109595807e+00 7.830885117e+00 2.06 -1.387407049e-01 4.421008672e+00 7.073786551e+00 2.08 -5.608209340e-01 3.769687533e+00 6.355165812e+00 2.10 -9.538178377e-01 3.153971548e+00 5.673343368e+00 2.12 -1.319255980e+00 2.572268749e+00 5.026710198e+00 2.14 -1.658587043e+00 2.023053264e+00 4.413724760e+00 2.16 -1.973193204e+00 1.504862653e+00 3.832910092e+00 2.18 -2.264390361e+00 1.016295346e+00 3.282851054e+00 2.20 -2.533431202e+00 5.560081830e-01 2.762191696e+00 2.22 -2.781508140e+00 1.227140543e-01 2.269632739e+00 2.24 -3.009756104e+00 -2.848203631e-01 1.803929180e+00 2.26 -3.219255207e+00 -6.677767854e-01 1.363887998e+00 2.28 -3.411033291e+00 -1.027287409e+00 9.483659635e-01 2.30 -3.586068347e+00 -1.364436914e+00 5.562675573e-01 2.32 -3.745290833e+00 -1.680264391e+00 1.865429628e-01 2.34 -3.889585878e+00 -1.975765190e+00 -1.618138358e-01 2.36 -4.019795389e+00 -2.251892688e+00 -4.897668786e-01 2.38 -4.136720058e+00 -2.509559999e+00 -7.982399774e-01 2.40 -4.241121277e+00 -2.749641602e+00 -1.088118379e+00 2.42 -4.333722968e+00 -2.972974912e+00 -1.360250361e+00 2.44 -4.415213326e+00 -3.180361784e+00 -1.615448765e+00 2.46 -4.486246481e+00 -3.372569961e+00 -1.854492445e+00 2.48 -4.547444087e+00 -3.550334458e+00 -2.078127674e+00 2.50 -4.599396837e+00 -3.714358894e+00 -2.287069479e+00 2.52 -4.642665907e+00 -3.865316771e+00 -2.482002922e+00 2.54 -4.677784337e+00 -4.003852699e+00 -2.663584327e+00 2.56 -4.705258343e+00 -4.130583576e+00 -2.832442452e+00 2.58 -4.725568576e+00 -4.246099713e+00 -2.989179620e+00 2.60 -4.739171319e+00 -4.350965927e+00 -3.134372791e+00 2.62 -4.746499631e+00 -4.445722574e+00 -3.268574600e+00 2.64 -4.747964438e+00 -4.530886552e+00 -3.392314344e+00 2.66 -4.743955572e+00 -4.606952265e+00 -3.506098932e+00 2.68 -4.734842768e+00 -4.674392533e+00 -3.610413796e+00 2.70 -4.720976610e+00 -4.733659488e+00 -3.705723763e+00 2.72 -4.702689436e+00 -4.785185414e+00 -3.792473888e+00 2.74 -4.680296201e+00 -4.829383566e+00 -3.871090262e+00 2.76 -4.654095303e+00 -4.866648951e+00 -3.941980777e+00 2.78 -4.624369368e+00 -4.897359077e+00 -4.005535867e+00 2.80 -4.591386000e+00 -4.921874676e+00 -4.062129211e+00 2.82 -4.555398497e+00 -4.940540393e+00 -4.112118421e+00 2.84 -4.516646535e+00 -4.953685452e+00 -4.155845684e+00 2.86 -4.475356820e+00 -4.961624293e+00 -4.193638394e+00 2.88 -4.431743709e+00 -4.964657181e+00 -4.225809750e+00 2.90 -4.386009806e+00 -4.963070798e+00 -4.252659334e+00 2.92 -4.338346524e+00 -4.957138801e+00 -4.274473659e+00 2.94 -4.288934631e+00 -4.947122367e+00 -4.291526706e+00 2.96 -4.237944762e+00 -4.933270713e+00 -4.304080429e+00 2.98 -4.185537912e+00 -4.915821588e+00 -4.312385246e+00 3.00 -4.131865904e+00 -4.895001762e+00 -4.316680508e+00 3.02 -4.077071842e+00 -4.871027472e+00 -4.317194949e+00 3.04 -4.021290529e+00 -4.844104877e+00 -4.314147123e+00 3.06 -3.964648885e+00 -4.814430468e+00 -4.307745814e+00 3.08 -3.907266326e+00 -4.782191484e+00 -4.298190436e+00 3.10 -3.849255142e+00 -4.747566295e+00 -4.285671422e+00 3.12 -3.790720848e+00 -4.710724780e+00 -4.270370584e+00 3.14 -3.731762520e+00 -4.671828684e+00 -4.252461472e+00 3.16 -3.672473118e+00 -4.631031962e+00 -4.232109711e+00 3.18 -3.612939795e+00 -4.588481113e+00 -4.209473327e+00 3.20 -3.553244183e+00 -4.544315492e+00 -4.184703060e+00 3.22 -3.493462680e+00 -4.498667620e+00 -4.157942667e+00 3.24 -3.433666710e+00 -4.451663470e+00 -4.129329206e+00 3.26 -3.373922978e+00 -4.403422754e+00 -4.098993316e+00 3.28 -3.314293715e+00 -4.354059187e+00 -4.067059485e+00 3.30 -3.254836902e+00 -4.303680747e+00 -4.033646301e+00 3.32 -3.195606495e+00 -4.252389921e+00 -3.998866701e+00 3.34 -3.136652634e+00 -4.200283947e+00 -3.962828208e+00 3.36 -3.078021837e+00 -4.147455036e+00 -3.925633151e+00 3.38 -3.019757198e+00 -4.093990594e+00 -3.887378892e+00 3.40 -2.961898560e+00 -4.039973432e+00 -3.848158025e+00 3.42 -2.904482695e+00 -3.985481967e+00 -3.808058584e+00 3.44 -2.847543463e+00 -3.930590413e+00 -3.767164233e+00 3.46 -2.791111970e+00 -3.875368968e+00 -3.725554447e+00 3.48 -2.735216718e+00 -3.819883992e+00 -3.683304699e+00 3.50 -2.679883746e+00 -3.764198176e+00 -3.640486620e+00 3.52 -2.625136766e+00 -3.708370706e+00 -3.597168169e+00 3.54 -2.570997289e+00 -3.652457418e+00 -3.553413790e+00 3.56 -2.517484753e+00 -3.596510951e+00 -3.509284559e+00 3.58 -2.464616632e+00 -3.540580891e+00 -3.464838334e+00 3.60 -2.412408555e+00 -3.484713903e+00 -3.420129889e+00 3.62 -2.360874405e+00 -3.428953873e+00 -3.375211053e+00 3.64 -2.310026422e+00 -3.373342027e+00 -3.330130834e+00 3.66 -2.259875300e+00 -3.317917057e+00 -3.284935540e+00 3.68 -2.210430275e+00 -3.262715234e+00 -3.239668907e+00 3.70 -2.161699213e+00 -3.207770524e+00 -3.194372199e+00 3.72 -2.113688692e+00 -3.153114692e+00 -3.149084328e+00 3.74 -2.066404079e+00 -3.098777405e+00 -3.103841952e+00 3.76 -2.019849605e+00 -3.044786333e+00 -3.058679577e+00 3.78 -1.974028437e+00 -2.991167239e+00 -3.013629654e+00 3.80 -1.928942742e+00 -2.937944073e+00 -2.968722671e+00 3.82 -1.884593752e+00 -2.885139054e+00 -2.923987238e+00 3.84 -1.840981824e+00 -2.832772759e+00 -2.879450178e+00 3.86 -1.798106498e+00 -2.780864198e+00 -2.835136603e+00 3.88 -1.755966552e+00 -2.729430890e+00 -2.791069997e+00 3.90 -1.714560051e+00 -2.678488938e+00 -2.747272285e+00 3.92 -1.673884399e+00 -2.628053096e+00 -2.703763910e+00 3.94 -1.633936382e+00 -2.578136839e+00 -2.660563900e+00 3.96 -1.594712215e+00 -2.528752424e+00 -2.617689934e+00 3.98 -1.556207584e+00 -2.479910950e+00 -2.575158406e+00 4.00 -1.518417683e+00 -2.431622423e+00 -2.532984483e+00 4.02 -1.478698680e+00 -2.383895804e+00 -2.491182169e+00 4.04 -1.400347286e+00 -2.336739067e+00 -2.449764355e+00 4.06 -1.173730400e+00 -2.290159249e+00 -2.408742874e+00 4.08 -5.931075811e-01 -2.244162500e+00 -2.368128555e+00 4.10 -5.536735192e-01 -2.198754129e+00 -2.327931270e+00 4.12 -5.418253863e-01 -2.153938648e+00 -2.288159979e+00 4.14 -5.302327717e-01 -2.109719816e+00 -2.248822780e+00 4.16 -5.188909670e-01 -2.066100681e+00 -2.209926948e+00 4.18 -5.077953031e-01 -2.023083617e+00 -2.171478978e+00 4.20 -4.969411524e-01 -1.980670361e+00 -2.133484625e+00 4.22 -4.863239320e-01 -1.938862053e+00 -2.095948941e+00 4.24 -4.759391056e-01 -1.897659264e+00 -2.058876313e+00 4.26 -4.657821858e-01 -1.856091721e+00 -2.022270493e+00 4.28 -4.558487357e-01 -1.793729663e+00 -1.986134640e+00 4.30 -4.461343706e-01 -1.636516091e+00 -1.950471341e+00 4.32 -4.366347599e-01 -1.271483518e+00 -1.915282652e+00 4.34 -4.273456275e-01 -1.130433247e+00 -1.880570119e+00 4.36 -4.182627538e-01 -1.103081005e+00 -1.846334811e+00 4.38 -4.093819763e-01 -1.076225580e+00 -1.812577343e+00 4.40 -4.016653300e-01 -1.049862670e+00 -1.779297905e+00 4.42 -4.120974728e-01 -1.023987789e+00 -1.746496284e+00 4.44 -4.752515231e-01 -9.985962805e-01 -1.714171887e+00 4.46 -5.315872475e-01 -9.736833378e-01 -1.682323767e+00 4.48 -4.703445213e-01 -9.492440109e-01 -1.650950637e+00 4.50 -4.621049644e-01 -9.252732220e-01 -1.620050900e+00 4.52 -4.539870885e-01 -9.017657765e-01 -1.589622658e+00 4.54 -4.459902651e-01 -8.787163746e-01 -1.559663741e+00 4.56 -4.381138070e-01 -8.561196221e-01 -1.530171716e+00 4.58 -4.303569727e-01 -8.339700402e-01 -1.501143908e+00 4.60 -4.227189691e-01 -8.122620755e-01 -1.472577415e+00 4.62 -4.151989556e-01 -7.909901090e-01 -1.444469126e+00 4.64 -4.077960475e-01 -7.701484645e-01 -1.416815731e+00 4.66 -4.005093183e-01 -7.497314175e-01 -1.389613739e+00 4.68 -3.933378037e-01 -7.297332019e-01 -1.362859490e+00 4.70 -3.862805038e-01 -7.101480185e-01 -1.336549165e+00 4.72 -3.793363862e-01 -6.909700408e-01 -1.310678803e+00 4.74 -3.725043884e-01 -6.721934226e-01 -1.285244310e+00 4.76 -3.657834204e-01 -6.538123032e-01 -1.260241469e+00 4.78 -3.591723670e-01 -6.358208139e-01 -1.235665952e+00 4.80 -3.526700902e-01 -6.182130834e-01 -1.211513330e+00 4.82 -3.462754312e-01 -6.009832427e-01 -1.187779080e+00 4.84 -3.399872126e-01 -5.841254300e-01 -1.164458597e+00 4.86 -3.338042402e-01 -5.676337956e-01 -1.141547203e+00 4.88 -3.277253050e-01 -5.515025058e-01 -1.119040150e+00 4.90 -3.217491848e-01 -5.357257475e-01 -1.096932633e+00 4.92 -3.150782763e-01 -5.198132200e-01 -1.074392500e+00 4.94 -2.976927342e-01 -4.975744955e-01 -1.040282712e+00 4.96 -2.444564225e-01 -4.467861824e-01 -9.493241422e-01 4.98 -1.281027550e-01 -2.952125278e-01 -6.397175642e-01 5.00 -2.843444620e-22 -8.600592108e-22 -9.218801969e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 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