# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Daw-M-S-Lawson-J-W-Bauschlicher-C-W--Hf-B # implementation = 2011--Daw-M-S--Hf-B--LAMMPS--ipr1 # composition = BHf3 # 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 1.081130018e+03 nan nan 0.92 9.896619373e+02 nan nan 0.94 9.066336299e+02 nan nan 0.96 8.312168714e+02 nan nan 0.98 7.626406849e+02 1.088242743e+03 nan 1.00 7.001248048e+02 1.003150926e+03 nan 1.02 6.430863822e+02 9.254034044e+02 1.039582471e+03 1.04 5.910476290e+02 8.543711358e+02 9.611134189e+02 1.06 5.435900773e+02 7.893024772e+02 8.891660024e+02 1.08 5.001661677e+02 7.295906784e+02 8.231121931e+02 1.10 4.603572418e+02 6.747206237e+02 7.623431356e+02 1.12 4.238492061e+02 6.242311884e+02 7.063913994e+02 1.14 3.903742975e+02 5.777457552e+02 6.548431028e+02 1.16 3.596803363e+02 5.349486008e+02 6.073320789e+02 1.18 3.315078913e+02 4.955565799e+02 5.635491323e+02 1.20 3.056028667e+02 4.592335576e+02 5.231441031e+02 1.22 2.817319581e+02 4.256801912e+02 4.857778838e+02 1.24 2.597063631e+02 3.946922095e+02 4.511545916e+02 1.26 2.393589147e+02 3.660353177e+02 4.190356004e+02 1.28 2.205933401e+02 3.395096365e+02 3.892198373e+02 1.30 2.033523455e+02 3.149220917e+02 3.615669132e+02 1.32 1.875446833e+02 2.921021983e+02 3.359853540e+02 1.34 1.729818544e+02 2.709202072e+02 3.123779467e+02 1.36 1.595312515e+02 2.512937956e+02 2.905192876e+02 1.38 1.471136636e+02 2.331623363e+02 2.702054270e+02 1.40 1.356466283e+02 2.164054155e+02 2.513109988e+02 1.42 1.250170480e+02 2.009010066e+02 2.337496686e+02 1.44 1.151281944e+02 1.865062690e+02 2.174023388e+02 1.46 1.059117633e+02 1.731274455e+02 2.021603213e+02 1.48 9.732951133e+01 1.606924846e+02 1.879590507e+02 1.50 8.935147372e+01 1.491285885e+02 1.747191633e+02 1.52 8.198837067e+01 1.383480343e+02 1.623672066e+02 1.54 7.525224294e+01 1.282811085e+02 1.508519081e+02 1.56 6.909528678e+01 1.189212523e+02 1.401439745e+02 1.58 6.340119651e+01 1.102249581e+02 1.302130290e+02 1.60 5.811983341e+01 1.021371862e+02 1.209928071e+02 1.62 5.320894211e+01 9.460303515e+01 1.124025734e+02 1.64 4.864594105e+01 8.758023876e+01 1.043915167e+02 1.66 4.442285274e+01 8.104158284e+01 9.691659480e+01 1.68 4.051304557e+01 7.494690244e+01 8.993967574e+01 1.70 3.690400958e+01 6.926069373e+01 8.343299809e+01 1.72 3.357541480e+01 6.393886236e+01 7.735794224e+01 1.74 3.049718905e+01 5.893790520e+01 7.167660993e+01 1.76 2.764117349e+01 5.422170916e+01 6.637021377e+01 1.78 2.498280432e+01 4.976982339e+01 6.142246358e+01 1.80 2.250418759e+01 4.558008654e+01 5.681782454e+01 1.82 2.018685530e+01 4.167945269e+01 5.252509765e+01 1.84 1.801777385e+01 3.812148792e+01 4.851279830e+01 1.86 1.599186166e+01 3.491858153e+01 4.475017596e+01 1.88 1.409672700e+01 3.195155057e+01 4.121151480e+01 1.90 1.232489274e+01 2.918807614e+01 3.788210890e+01 1.92 1.067768641e+01 2.660529389e+01 3.475905852e+01 1.94 9.165688090e+00 2.418391739e+01 3.181965059e+01 1.96 7.801649574e+00 2.191603728e+01 2.903894447e+01 1.98 6.570175849e+00 1.979257083e+01 2.639852951e+01 2.00 5.441776081e+00 1.780603962e+01 2.389774638e+01 2.02 4.407303972e+00 1.595999355e+01 2.156576149e+01 2.04 3.457508040e+00 1.424609026e+01 1.945277396e+01 2.06 2.583493603e+00 1.265427165e+01 1.753606539e+01 2.08 1.782741496e+00 1.117476617e+01 1.575669262e+01 2.10 1.050127444e+00 9.798333079e+00 1.410961116e+01 2.12 3.772061674e-01 8.516488080e+00 1.258346986e+01 2.14 -2.430940053e-01 7.321676090e+00 1.116654401e+01 2.16 -8.123405416e-01 6.207367042e+00 9.847321882e+00 2.18 -1.335786829e+00 5.169281939e+00 8.615095376e+00 2.20 -1.819153089e+00 4.205462456e+00 7.460476089e+00 2.22 -2.267070971e+00 3.311215406e+00 6.375767077e+00 2.24 -2.682840154e+00 2.482016053e+00 5.355360409e+00 2.26 -3.064209522e+00 1.713633290e+00 4.402317338e+00 2.28 -3.411358737e+00 1.002110036e+00 3.515927501e+00 2.30 -3.726710366e+00 3.437450086e-01 2.691992086e+00 2.32 -4.008843018e+00 -2.622536482e-01 1.932199577e+00 2.34 -4.256942116e+00 -8.169964098e-01 1.237347521e+00 2.36 -4.474528552e+00 -1.324637376e+00 6.016204557e-01 2.38 -4.665394566e+00 -1.789437788e+00 1.878179947e-02 2.40 -4.833396803e+00 -2.215621552e+00 -5.175140667e-01 2.42 -4.982241477e+00 -2.600869377e+00 -1.013391908e+00 2.44 -5.115283945e+00 -2.940446171e+00 -1.474441590e+00 2.46 -5.235325371e+00 -3.240468548e+00 -1.905452779e+00 2.48 -5.333267509e+00 -3.507571563e+00 -2.310226601e+00 2.50 -5.403642159e+00 -3.748387399e+00 -2.691483720e+00 2.52 -5.448454387e+00 -3.967100180e+00 -3.046675346e+00 2.54 -5.470703537e+00 -4.167511369e+00 -3.373251762e+00 2.56 -5.476827007e+00 -4.354779185e+00 -3.673030970e+00 2.58 -5.473339229e+00 -4.532964864e+00 -3.947719598e+00 2.60 -5.466356254e+00 -4.704827719e+00 -4.198919776e+00 2.62 -5.461137917e+00 -4.870525478e+00 -4.428135585e+00 2.64 -5.461697230e+00 -5.021348384e+00 -4.636779092e+00 2.66 -5.470527490e+00 -5.156401499e+00 -4.825820535e+00 2.68 -5.487387859e+00 -5.276739390e+00 -4.986096728e+00 2.70 -5.500416034e+00 -5.383350857e+00 -5.115510900e+00 2.72 -5.506862970e+00 -5.477163021e+00 -5.217963710e+00 2.74 -5.507240003e+00 -5.559045146e+00 -5.297967378e+00 2.76 -5.502024309e+00 -5.629687480e+00 -5.360390734e+00 2.78 -5.491661128e+00 -5.687168759e+00 -5.410176585e+00 2.80 -5.476565838e+00 -5.731364889e+00 -5.452047566e+00 2.82 -5.457125897e+00 -5.763278311e+00 -5.490221448e+00 2.84 -5.433702656e+00 -5.775898959e+00 -5.528160418e+00 2.86 -5.403228527e+00 -5.767120537e+00 -5.568379271e+00 2.88 -5.357472886e+00 -5.740550043e+00 -5.612333576e+00 2.90 -5.296915762e+00 -5.700346187e+00 -5.657713152e+00 2.92 -5.222606543e+00 -5.650972338e+00 -5.695758450e+00 2.94 -5.135698830e+00 -5.596906444e+00 -5.726295450e+00 2.96 -5.037440122e+00 -5.542323279e+00 -5.749836935e+00 2.98 -4.929157572e+00 -5.490782548e+00 -5.766864748e+00 3.00 -4.812240538e+00 -5.444977979e+00 -5.777831614e+00 3.02 -4.688120719e+00 -5.406613616e+00 -5.783162859e+00 3.04 -4.558250699e+00 -5.376452135e+00 -5.783258030e+00 3.06 -4.424073124e+00 -5.354514371e+00 -5.778492412e+00 3.08 -4.269816606e+00 -5.335879603e+00 -5.769218463e+00 3.10 -4.063586626e+00 -5.314119195e+00 -5.755767157e+00 3.12 -3.902093301e+00 -5.289431631e+00 -5.738449256e+00 3.14 -3.789390973e+00 -5.262048467e+00 -5.717556497e+00 3.16 -3.725739812e+00 -5.232186887e+00 -5.693362719e+00 3.18 -3.690985743e+00 -5.200050554e+00 -5.666124919e+00 3.20 -3.655815684e+00 -5.162013848e+00 -5.631620542e+00 3.22 -3.620004073e+00 -5.113696689e+00 -5.584711826e+00 3.24 -3.583631436e+00 -5.055686683e+00 -5.526055267e+00 3.26 -3.546772749e+00 -4.988641599e+00 -5.455936571e+00 3.28 -3.509497783e+00 -4.913270184e+00 -5.370304695e+00 3.30 -3.471871443e+00 -4.830326963e+00 -5.269281021e+00 3.32 -3.433954067e+00 -4.740605625e+00 -5.154711924e+00 3.34 -3.395801722e+00 -4.644931223e+00 -5.028702874e+00 3.36 -3.357466474e+00 -4.544151450e+00 -4.893551013e+00 3.38 -3.318996644e+00 -4.439125977e+00 -4.751669153e+00 3.40 -3.280437041e+00 -4.330508439e+00 -4.605503840e+00 3.42 -3.241829195e+00 -4.196183716e+00 -4.457445358e+00 3.44 -3.203211559e+00 -4.030854638e+00 -4.302534752e+00 3.46 -3.164619708e+00 -3.886625807e+00 -4.093501897e+00 3.48 -3.126086526e+00 -3.766792953e+00 -3.918661518e+00 3.50 -3.087642377e+00 -3.672768252e+00 -3.787584340e+00 3.52 -3.049315264e+00 -3.605090661e+00 -3.701344119e+00 3.54 -3.011130988e+00 -3.562805796e+00 -3.658360567e+00 3.56 -2.973113285e+00 -3.528004510e+00 -3.628087746e+00 3.58 -2.935283961e+00 -3.492905220e+00 -3.597240901e+00 3.60 -2.897663017e+00 -3.457555845e+00 -3.565880976e+00 3.62 -2.860268768e+00 -3.422001155e+00 -3.534065173e+00 3.64 -2.823117953e+00 -3.386282960e+00 -3.501847169e+00 3.66 -2.786225836e+00 -3.350440283e+00 -3.469277308e+00 3.68 -2.749606304e+00 -3.314509523e+00 -3.436402795e+00 3.70 -2.713271959e+00 -3.278524610e+00 -3.403267870e+00 3.72 -2.677234202e+00 -3.242517152e+00 -3.369913980e+00 3.74 -2.641503311e+00 -3.206516574e+00 -3.336379931e+00 3.76 -2.605777063e+00 -3.170550243e+00 -3.302702047e+00 3.78 -2.560506870e+00 -3.134643593e+00 -3.268914303e+00 3.80 -2.501934031e+00 -3.098820243e+00 -3.235048463e+00 3.82 -2.431315611e+00 -3.063102098e+00 -3.201134206e+00 3.84 -2.350202299e+00 -3.027509458e+00 -3.167199244e+00 3.86 -2.260429983e+00 -2.992061113e+00 -3.133269436e+00 3.88 -2.164112398e+00 -2.956774430e+00 -3.099368892e+00 3.90 -2.063629687e+00 -2.921665444e+00 -3.065520078e+00 3.92 -1.961604493e+00 -2.886748934e+00 -3.031743904e+00 3.94 -1.860853035e+00 -2.852038500e+00 -2.998059821e+00 3.96 -1.764295323e+00 -2.817546638e+00 -2.964485900e+00 3.98 -1.674810160e+00 -2.783284804e+00 -2.931038916e+00 4.00 -1.595033587e+00 -2.747197166e+00 -2.897734419e+00 4.02 -1.527128715e+00 -2.705447324e+00 -2.864586810e+00 4.04 -1.472592421e+00 -2.658422406e+00 -2.831609403e+00 4.06 -1.432178196e+00 -2.606756574e+00 -2.798814495e+00 4.08 -1.405965631e+00 -2.551209176e+00 -2.766213419e+00 4.10 -1.388409918e+00 -2.492650756e+00 -2.733816606e+00 4.12 -1.371134572e+00 -2.432046166e+00 -2.701633637e+00 4.14 -1.354035720e+00 -2.370433225e+00 -2.669673291e+00 4.16 -1.337113787e+00 -2.308895347e+00 -2.637943595e+00 4.18 -1.320369041e+00 -2.248526963e+00 -2.606451869e+00 4.20 -1.303801604e+00 -2.190391665e+00 -2.575204768e+00 4.22 -1.287411465e+00 -2.135475004e+00 -2.544208321e+00 4.24 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-2.033121846e+00 4.60 -1.008934201e+00 -1.618337621e+00 -2.007430427e+00 4.62 -9.913473015e-01 -1.591863934e+00 -1.975202942e+00 4.64 -9.650028540e-01 -1.554210296e+00 -1.929984513e+00 4.66 -9.303702529e-01 -1.505891827e+00 -1.872361659e+00 4.68 -8.879914245e-01 -1.447466408e+00 -1.802966101e+00 4.70 -8.384828566e-01 -1.379532788e+00 -1.722470257e+00 4.72 -7.825407686e-01 -1.302729773e+00 -1.631582434e+00 4.74 -7.209497573e-01 -1.217737407e+00 -1.531042168e+00 4.76 -6.545952540e-01 -1.125281645e+00 -1.421616617e+00 4.78 -5.844799255e-01 -1.026144987e+00 -1.304099681e+00 4.80 -5.117436125e-01 -9.211871189e-01 -1.179317200e+00 4.82 -4.376853150e-01 -8.113821607e-01 -1.048144856e+00 4.84 -3.637838746e-01 -6.978830065e-01 -9.115519621e-01 4.86 -2.917112153e-01 -5.821289133e-01 -7.706974064e-01 4.88 -2.233284455e-01 -4.660193419e-01 -6.271286230e-01 4.90 -1.606516990e-01 -3.521816061e-01 -4.831759685e-01 4.92 -1.057733332e-01 -2.443491212e-01 -3.426823303e-01 4.94 -6.072820382e-02 -1.478022806e-01 -2.121723968e-01 4.96 -2.730722668e-02 -6.961564163e-02 -1.021415244e-01 4.98 -6.841173583e-03 -1.802453085e-02 -2.687506467e-02 5.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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 5.32 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