# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Zr-B # implementation = 2011--Daw-M-S--Zr-B--LAMMPS--ipr1 # composition = B3Zr # 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 2022-06-09 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 3.116655241e+02 nan nan 0.92 2.816128209e+02 nan nan 0.94 2.545956496e+02 nan nan 0.96 2.301961640e+02 nan nan 0.98 2.081306661e+02 3.136187190e+02 nan 1.00 1.881281285e+02 2.855119503e+02 nan 1.02 1.699378284e+02 2.600196286e+02 2.991846992e+02 1.04 1.534275701e+02 2.369009208e+02 2.732172209e+02 1.06 1.385330668e+02 2.159122044e+02 2.495105919e+02 1.08 1.251298833e+02 1.968560192e+02 2.279031445e+02 1.10 1.130245234e+02 1.795443598e+02 2.082451924e+02 1.12 1.020813489e+02 1.637447429e+02 1.903728170e+02 1.14 9.213451437e+01 1.492831222e+02 1.740158350e+02 1.16 8.307085496e+01 1.360192321e+02 1.589856097e+02 1.18 7.482778313e+01 1.238139376e+02 1.451961794e+02 1.20 6.729744485e+01 1.125917705e+02 1.325685152e+02 1.22 6.040103119e+01 1.022787001e+02 1.210272603e+02 1.24 5.405733922e+01 9.282575177e+01 1.105095905e+02 1.26 4.818439169e+01 8.419960549e+01 1.009396540e+02 1.28 4.268801832e+01 7.633955096e+01 9.215542604e+01 1.30 3.759688157e+01 6.922540357e+01 8.401259216e+01 1.32 3.307653353e+01 6.279985745e+01 7.644601206e+01 1.34 2.920995488e+01 5.690372737e+01 6.942950549e+01 1.36 2.579257179e+01 5.147913391e+01 6.293108482e+01 1.38 2.268735526e+01 4.645252287e+01 5.691054771e+01 1.40 1.986656059e+01 4.178563498e+01 5.136078477e+01 1.42 1.730616289e+01 3.745428713e+01 4.630562623e+01 1.44 1.497440209e+01 3.342555951e+01 4.177864233e+01 1.46 1.284093606e+01 2.967902428e+01 3.771753986e+01 1.48 1.088169738e+01 2.621262673e+01 3.398577693e+01 1.50 9.080798109e+00 2.305094126e+01 3.055373604e+01 1.52 7.438537657e+00 2.023820481e+01 2.739344104e+01 1.54 5.969237493e+00 1.778768377e+01 2.448268634e+01 1.56 4.659217089e+00 1.556698744e+01 2.180569847e+01 1.58 3.474686555e+00 1.353473735e+01 1.933432691e+01 1.60 2.404544101e+00 1.167552990e+01 1.704549852e+01 1.62 1.439023116e+00 9.973181132e+00 1.491898340e+01 1.64 5.711209455e-01 8.417146317e+00 1.294311622e+01 1.66 -2.022891255e-01 7.002957499e+00 1.110937394e+01 1.68 -8.908625658e-01 5.720386856e+00 9.409912564e+00 1.70 -1.504788391e+00 4.559473082e+00 7.841438733e+00 1.72 -2.053727318e+00 3.504505760e+00 6.406276665e+00 1.74 -2.546205542e+00 2.542043161e+00 5.110980050e+00 1.76 -2.989154819e+00 1.661458248e+00 3.961789984e+00 1.78 -3.381811666e+00 8.531362232e-01 2.948922677e+00 1.80 -3.713953066e+00 1.067725889e-01 2.028056165e+00 1.82 -3.987752109e+00 -5.800801370e-01 1.188547244e+00 1.84 -4.211028303e+00 -1.203450698e+00 4.243123599e-01 1.86 -4.397660116e+00 -1.762024355e+00 -2.630161618e-01 1.88 -4.564842074e+00 -2.265788639e+00 -8.764905938e-01 1.90 -4.731682084e+00 -2.719530875e+00 -1.422355582e+00 1.92 -4.916247725e+00 -3.127986023e+00 -1.909366464e+00 1.94 -5.130105056e+00 -3.496587797e+00 -2.348820420e+00 1.96 -5.370371668e+00 -3.828960848e+00 -2.751226644e+00 1.98 -5.628400648e+00 -4.129262582e+00 -3.124352915e+00 2.00 -5.896775942e+00 -4.401831327e+00 -3.471352475e+00 2.02 -6.089935959e+00 -4.648939453e+00 -3.790327063e+00 2.04 -6.130295553e+00 -4.875216407e+00 -4.076760020e+00 2.06 -6.146405881e+00 -5.085193997e+00 -4.330351470e+00 2.08 -6.151024759e+00 -5.281361862e+00 -4.555405376e+00 2.10 -6.145228194e+00 -5.462690643e+00 -4.754141764e+00 2.12 -6.130019107e+00 -5.623565904e+00 -4.928611671e+00 2.14 -6.106319645e+00 -5.754443055e+00 -5.080717850e+00 2.16 -6.074977469e+00 -5.845531771e+00 -5.212225383e+00 2.18 -6.036771553e+00 -5.900733020e+00 -5.324771517e+00 2.20 -5.992417531e+00 -5.941430273e+00 -5.419874792e+00 2.22 -5.931257203e+00 -5.965549691e+00 -5.494506893e+00 2.24 -5.843648796e+00 -5.969968374e+00 -5.545419638e+00 2.26 -5.732577576e+00 -5.956045943e+00 -5.574355642e+00 2.28 -5.602704293e+00 -5.925490854e+00 -5.583899926e+00 2.30 -5.460164350e+00 -5.880244745e+00 -5.577421192e+00 2.32 -5.309143486e+00 -5.822280277e+00 -5.555375413e+00 2.34 -5.153913954e+00 -5.753226129e+00 -5.519250552e+00 2.36 -5.000768319e+00 -5.672262067e+00 -5.474515296e+00 2.38 -4.855023883e+00 -5.558453579e+00 -5.425678350e+00 2.40 -4.720622780e+00 -5.418275196e+00 -5.374452921e+00 2.42 -4.599877492e+00 -5.291297193e+00 -5.303357009e+00 2.44 -4.493468523e+00 -5.171162966e+00 -5.154337572e+00 2.46 -4.400748098e+00 -5.064381498e+00 -5.064962234e+00 2.48 -4.320307868e+00 -4.987263101e+00 -5.021170141e+00 2.50 -4.250648366e+00 -4.931125816e+00 -4.991443180e+00 2.52 -4.185736569e+00 -4.882174283e+00 -4.960080417e+00 2.54 -4.120448913e+00 -4.830947180e+00 -4.925258109e+00 2.56 -4.054920671e+00 -4.777712436e+00 -4.887308792e+00 2.58 -3.989274864e+00 -4.722717155e+00 -4.846540922e+00 2.60 -3.923623221e+00 -4.666189125e+00 -4.803240522e+00 2.62 -3.858067064e+00 -4.608338213e+00 -4.757672716e+00 2.64 -3.792698124e+00 -4.549357669e+00 -4.710083171e+00 2.66 -3.727431100e+00 -4.489425327e+00 -4.660699424e+00 2.68 -3.657412254e+00 -4.428704725e+00 -4.609732132e+00 2.70 -3.581113387e+00 -4.367346146e+00 -4.557376231e+00 2.72 -3.499806823e+00 -4.305487581e+00 -4.503812020e+00 2.74 -3.415060941e+00 -4.243255625e+00 -4.449206168e+00 2.76 -3.328673567e+00 -4.180445111e+00 -4.393712658e+00 2.78 -3.242585474e+00 -4.110236870e+00 -4.337473661e+00 2.80 -3.158767542e+00 -4.030345322e+00 -4.280620355e+00 2.82 -3.079079917e+00 -3.941411261e+00 -4.223273685e+00 2.84 -3.005111021e+00 -3.838705812e+00 -4.165545079e+00 2.86 -2.930570499e+00 -3.720574395e+00 -4.107537102e+00 2.88 -2.837401231e+00 -3.589044182e+00 -4.049344083e+00 2.90 -2.724758095e+00 -3.446504494e+00 -3.991052684e+00 2.92 -2.589447958e+00 -3.294757338e+00 -3.932742437e+00 2.94 -2.432643314e+00 -3.106576844e+00 -3.874486249e+00 2.96 -2.251322485e+00 -2.899673063e+00 -3.816350862e+00 2.98 -2.005099554e+00 -2.713481864e+00 -3.758397295e+00 3.00 -1.685925578e+00 -2.554334729e+00 -3.700681240e+00 3.02 -1.364417855e+00 -2.426866756e+00 -3.643253448e+00 3.04 -1.059492257e+00 -2.334091070e+00 -3.586160077e+00 3.06 -7.803911388e-01 -2.277071324e+00 -3.529443019e+00 3.08 -5.347335070e-01 -2.240958427e+00 -3.473140209e+00 3.10 -3.284679361e-01 -2.205285400e+00 -3.417285908e+00 3.12 -1.659346185e-01 -2.169921343e+00 -3.361910967e+00 3.14 -5.175545676e-02 -2.134882900e+00 -3.307043078e+00 3.16 -5.833271961e-04 -2.100184960e+00 -3.252707001e+00 3.18 0.000000000e+00 -2.065840784e+00 -3.198924783e+00 3.20 0.000000000e+00 -2.025010358e+00 -3.136528569e+00 3.22 0.000000000e+00 -1.969552982e+00 -3.054605850e+00 3.24 0.000000000e+00 -1.900258317e+00 -2.954252392e+00 3.26 0.000000000e+00 -1.818011362e+00 -2.836411921e+00 3.28 0.000000000e+00 -1.723668522e+00 -2.698790087e+00 3.30 0.000000000e+00 -1.617203798e+00 -2.540411257e+00 3.32 0.000000000e+00 -1.489509470e+00 -2.347712884e+00 3.34 0.000000000e+00 -1.312908919e+00 -2.079328086e+00 3.36 0.000000000e+00 -1.113603214e+00 -1.774749018e+00 3.38 0.000000000e+00 -9.173896479e-01 -1.472897350e+00 3.40 0.000000000e+00 -7.306553608e-01 -1.183605501e+00 3.42 0.000000000e+00 -5.577318177e-01 -9.136344144e-01 3.44 0.000000000e+00 -4.023015816e-01 -6.687566538e-01 3.46 0.000000000e+00 -2.673819789e-01 -4.536668246e-01 3.48 0.000000000e+00 -1.554476083e-01 -2.719976312e-01 3.50 0.000000000e+00 -6.920420242e-02 -1.272000622e-01 3.52 0.000000000e+00 -1.423998387e-02 -2.804531763e-02 3.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 0.000000000e+00 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