# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Al-H # implementation = 2011--Ko-W-S--Al-H--LAMMPS--ipr1 # composition = Al3H # 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 1.830515931e+02 nan nan 0.88 1.711064439e+02 nan nan 0.90 1.599064692e+02 nan nan 0.92 1.494056197e+02 nan nan 0.94 1.395606786e+02 1.695149119e+02 nan 0.96 1.303310975e+02 1.592258579e+02 1.768919585e+02 0.98 1.216788400e+02 1.495300825e+02 1.669069252e+02 1.00 1.135682305e+02 1.403941965e+02 1.574290884e+02 1.02 1.059658109e+02 1.317866224e+02 1.484352300e+02 1.04 9.884020485e+01 1.236775074e+02 1.399030489e+02 1.06 9.216198843e+01 1.160386402e+02 1.318111337e+02 1.08 8.590356826e+01 1.088433680e+02 1.241389346e+02 1.10 8.003906673e+01 1.020665183e+02 1.168667364e+02 1.12 7.454421376e+01 9.568432092e+01 1.099756320e+02 1.14 6.939624518e+01 8.967433518e+01 1.034474957e+02 1.16 6.457380729e+01 8.401537844e+01 9.726495748e+01 1.18 6.005686752e+01 7.868745853e+01 9.141137757e+01 1.20 5.582663056e+01 7.367170886e+01 8.587082198e+01 1.22 5.186545997e+01 6.895032671e+01 8.062803805e+01 1.24 4.815680485e+01 6.450651445e+01 7.566843087e+01 1.26 4.468513120e+01 6.032442372e+01 7.097804014e+01 1.28 4.143585782e+01 5.638910242e+01 6.654351760e+01 1.30 3.839529633e+01 5.268644452e+01 6.235210503e+01 1.32 3.555059522e+01 4.920314252e+01 5.839161273e+01 1.34 3.288968746e+01 4.592664242e+01 5.465039854e+01 1.36 3.040124161e+01 4.284510121e+01 5.111734746e+01 1.38 2.807461607e+01 3.994734669e+01 4.778185170e+01 1.40 2.589981638e+01 3.722283946e+01 4.463379126e+01 1.42 2.386745527e+01 3.466163714e+01 4.166351510e+01 1.44 2.196871523e+01 3.225436047e+01 3.886182271e+01 1.46 2.019531361e+01 2.999216147e+01 3.621994626e+01 1.48 1.853946990e+01 2.786669326e+01 3.372953322e+01 1.50 1.699387508e+01 2.587008168e+01 3.138262948e+01 1.52 1.555166297e+01 2.399489855e+01 2.917166297e+01 1.54 1.420638336e+01 2.223413633e+01 2.708942776e+01 1.56 1.295197686e+01 2.058118439e+01 2.512906867e+01 1.58 1.178275129e+01 1.902980649e+01 2.328406629e+01 1.60 1.069335955e+01 1.757411962e+01 2.154822260e+01 1.62 9.678778871e+00 1.620857406e+01 1.991564693e+01 1.64 8.734291365e+00 1.492793451e+01 1.838074246e+01 1.66 7.855465719e+00 1.372726239e+01 1.693819320e+01 1.68 7.038140041e+00 1.260189904e+01 1.558295134e+01 1.70 6.278405739e+00 1.154744999e+01 1.431022516e+01 1.72 5.572592387e+00 1.055977005e+01 1.311546727e+01 1.74 4.917253483e+00 9.634949255e+00 1.199436335e+01 1.76 4.309153080e+00 8.769299658e+00 1.094282133e+01 1.78 3.745253212e+00 7.959342804e+00 9.956960913e+00 1.80 3.222702071e+00 7.201797968e+00 9.033103583e+00 1.82 2.738822888e+00 6.493571030e+00 8.167762972e+00 1.84 2.291103475e+00 5.831743997e+00 7.357635625e+00 1.86 1.877186388e+00 5.213565098e+00 6.599592149e+00 1.88 1.494859672e+00 4.636439457e+00 5.890668723e+00 1.90 1.142048152e+00 4.097920277e+00 5.228058980e+00 1.92 8.168052373e-01 3.595700528e+00 4.609106221e+00 1.94 5.173052129e-01 3.127605098e+00 4.031295989e+00 1.96 2.418359826e-01 2.691583391e+00 3.492248948e+00 1.98 -1.120776147e-02 2.285702330e+00 2.989714099e+00 2.00 -2.433309648e-01 1.908139765e+00 2.521562289e+00 2.02 -4.559442582e-01 1.557178237e+00 2.085780020e+00 2.04 -6.503696512e-01 1.231199104e+00 1.680463548e+00 2.06 -8.278458885e-01 9.286769826e-01 1.303813246e+00 2.08 -9.895334914e-01 6.481745095e-01 9.541282410e-01 2.10 -1.136519501e+00 3.883373911e-01 6.298012993e-01 2.12 -1.269821941e+00 1.478897293e-01 3.293139600e-01 2.14 -1.390394022e+00 -7.437038923e-02 5.123189975e-02 2.16 -1.499128088e+00 -2.795750619e-01 -2.057994768e-01 2.18 -1.596859338e+00 -4.687905031e-01 -4.430592312e-01 2.20 -1.684369320e+00 -6.430207615e-01 -6.617548795e-01 2.22 -1.762389226e+00 -8.032112273e-01 -8.630261837e-01 2.24 -1.831602981e+00 -9.502519468e-01 -1.047948754e+00 2.26 -1.892650157e+00 -1.084980751e+00 -1.217537469e+00 2.28 -1.946128707e+00 -1.208186209e+00 -1.372749729e+00 2.30 -1.992597544e+00 -1.320610422e+00 -1.514488540e+00 2.32 -2.032578951e+00 -1.422951653e+00 -1.643605439e+00 2.34 -2.066560866e+00 -1.515866820e+00 -1.760903278e+00 2.36 -2.094999013e+00 -1.599973843e+00 -1.867138859e+00 2.38 -2.118318917e+00 -1.675853864e+00 -1.963025433e+00 2.40 -2.136917787e+00 -1.744053342e+00 -2.049235072e+00 2.42 -2.151166298e+00 -1.805086032e+00 -2.126400921e+00 2.44 -2.161410252e+00 -1.859434852e+00 -2.195119322e+00 2.46 -2.167972149e+00 -1.907553648e+00 -2.255951840e+00 2.48 -2.171152660e+00 -1.949868857e+00 -2.309427173e+00 2.50 -2.171232002e+00 -1.986781084e+00 -2.356042965e+00 2.52 -2.168471247e+00 -2.018666584e+00 -2.396267526e+00 2.54 -2.163113532e+00 -2.045878662e+00 -2.430541455e+00 2.56 -2.155385209e+00 -2.068748999e+00 -2.459279182e+00 2.58 -2.145496916e+00 -2.087588899e+00 -2.482870424e+00 2.60 -2.133644589e+00 -2.102690471e+00 -2.501681565e+00 2.62 -2.120010407e+00 -2.114327736e+00 -2.516056966e+00 2.64 -2.104763680e+00 -2.122757685e+00 -2.526320193e+00 2.66 -2.088061685e+00 -2.128221263e+00 -2.532775196e+00 2.68 -2.070050502e+00 -2.130944311e+00 -2.535707408e+00 2.70 -2.050865951e+00 -2.131138443e+00 -2.535384796e+00 2.72 -2.030633161e+00 -2.129001885e+00 -2.532058847e+00 2.74 -2.009468422e+00 -2.124720256e+00 -2.525965509e+00 2.76 -1.987480014e+00 -2.118467312e+00 -2.517326071e+00 2.78 -1.964767824e+00 -2.110405647e+00 -2.506348007e+00 2.80 -1.941424258e+00 -2.100687351e+00 -2.493225758e+00 2.82 -1.917534739e+00 -2.089454632e+00 -2.478141490e+00 2.84 -1.893178171e+00 -2.076840431e+00 -2.461265792e+00 2.86 -1.868427377e+00 -2.062969091e+00 -2.442758351e+00 2.88 -1.843349511e+00 -2.047956416e+00 -2.422768579e+00 2.90 -1.818006439e+00 -2.031910294e+00 -2.401436214e+00 2.92 -1.792455101e+00 -2.014932017e+00 -2.378891879e+00 2.94 -1.766747842e+00 -1.997115735e+00 -2.355257615e+00 2.96 -1.740932734e+00 -1.978549192e+00 -2.330647388e+00 2.98 -1.715053866e+00 -1.959314109e+00 -2.305167560e+00 3.00 -1.689151621e+00 -1.939486555e+00 -2.278917339e+00 3.02 -1.663262934e+00 -1.919137289e+00 -2.251989202e+00 3.04 -1.637421533e+00 -1.898332090e+00 -2.224469296e+00 3.06 -1.611658163e+00 -1.877132061e+00 -2.196437813e+00 3.08 -1.586000803e+00 -1.855593918e+00 -2.167969349e+00 3.10 -1.560474855e+00 -1.833770262e+00 -2.139133239e+00 3.12 -1.535103333e+00 -1.811709839e+00 -2.109993875e+00 3.14 -1.509907037e+00 -1.789457775e+00 -2.080611002e+00 3.16 -1.484904707e+00 -1.767055811e+00 -2.051040008e+00 3.18 -1.460113182e+00 -1.744542511e+00 -2.021332182e+00 3.20 -1.435547532e+00 -1.721953466e+00 -1.991534971e+00 3.22 -1.411221193e+00 -1.699321485e+00 -1.961692213e+00 3.24 -1.387146092e+00 -1.676676768e+00 -1.931844365e+00 3.26 -1.363332755e+00 -1.654047083e+00 -1.902028975e+00 3.28 -1.339790415e+00 -1.631457915e+00 -1.872329102e+00 3.30 -1.316527114e+00 -1.608932620e+00 -1.843020114e+00 3.32 -1.293549794e+00 -1.586492563e+00 -1.814117526e+00 3.34 -1.270864380e+00 -1.564157249e+00 -1.784744545e+00 3.36 -1.248475864e+00 -1.541944447e+00 -1.755517063e+00 3.38 -1.226388380e+00 -1.519870307e+00 -1.726490482e+00 3.40 -1.204605269e+00 -1.497949466e+00 -1.697684791e+00 3.42 -1.183129147e+00 -1.476195155e+00 -1.669118108e+00 3.44 -1.161961967e+00 -1.454619291e+00 -1.640806806e+00 3.46 -1.141105069e+00 -1.433232569e+00 -1.612765629e+00 3.48 -1.120559237e+00 -1.412044549e+00 -1.585007798e+00 3.50 -1.100324748e+00 -1.391063732e+00 -1.557545119e+00 3.52 -1.080401411e+00 -1.370297636e+00 -1.530388072e+00 3.54 -1.060788614e+00 -1.349752868e+00 -1.503545908e+00 3.56 -1.041485360e+00 -1.329435187e+00 -1.477026729e+00 3.58 -1.022490306e+00 -1.309349566e+00 -1.450837574e+00 3.60 -1.003801792e+00 -1.289500252e+00 -1.424984489e+00 3.62 -9.854178723e-01 -1.269890818e+00 -1.399472598e+00 3.64 -9.673363479e-01 -1.250524215e+00 -1.374306174e+00 3.66 -9.495547887e-01 -1.231402819e+00 -1.349488696e+00 3.68 -9.320705596e-01 -1.212528475e+00 -1.325022912e+00 3.70 -9.148808429e-01 -1.193902537e+00 -1.300910890e+00 3.72 -8.979826587e-01 -1.175525912e+00 -1.277154070e+00 3.74 -8.813728845e-01 -1.157399091e+00 -1.253753317e+00 3.76 -8.650454916e-01 -1.139522187e+00 -1.230708959e+00 3.78 -8.457233588e-01 -1.121894964e+00 -1.208020836e+00 3.80 -7.950150295e-01 -1.104516868e+00 -1.185688336e+00 3.82 -6.381949901e-01 -1.087387053e+00 -1.163710432e+00 3.84 -4.753312235e-01 -1.070504411e+00 -1.142085719e+00 3.86 -4.653167648e-01 -1.053867591e+00 -1.120812445e+00 3.88 -4.555167122e-01 -1.037475025e+00 -1.099888542e+00 3.90 -4.459267726e-01 -1.021324947e+00 -1.079311654e+00 3.92 -4.365426968e-01 -1.005415413e+00 -1.059079165e+00 3.94 -4.273602826e-01 -9.897443219e-01 -1.039188222e+00 3.96 -4.183753784e-01 -9.743094266e-01 -1.019635759e+00 3.98 -4.095838853e-01 -9.591083546e-01 -1.000418518e+00 4.00 -4.009817603e-01 -9.443841250e-01 -9.815330714e-01 4.02 -3.925650176e-01 -9.352064313e-01 -9.629758374e-01 4.04 -3.843297308e-01 -9.440352128e-01 -9.447430999e-01 4.06 -3.762720342e-01 -9.615660942e-01 -9.268310236e-01 4.08 -3.683881242e-01 -9.488822883e-01 -9.092356697e-01 4.10 -3.606742603e-01 -9.333452482e-01 -8.919530095e-01 4.12 -3.531324757e-01 -9.180361674e-01 -8.749789378e-01 4.14 -3.481144477e-01 -9.029526210e-01 -8.583092845e-01 4.16 -3.600955334e-01 -8.880921447e-01 -8.419398262e-01 4.18 -3.971836688e-01 -8.734522411e-01 -8.258662961e-01 4.20 -3.815145777e-01 -8.590303854e-01 -8.100843941e-01 4.22 -3.641049346e-01 -8.448240308e-01 -7.945897949e-01 4.24 -3.567543598e-01 -8.308306136e-01 -7.793781570e-01 4.26 -3.495503273e-01 -8.170475574e-01 -7.644451294e-01 4.28 -3.424900145e-01 -8.034722776e-01 -7.497863589e-01 4.30 -3.355706422e-01 -7.901021850e-01 -7.353974962e-01 4.32 -3.287894747e-01 -7.769346896e-01 -7.212742020e-01 4.34 -3.221438203e-01 -7.639672033e-01 -7.074121519e-01 4.36 -3.156310314e-01 -7.511971435e-01 -6.938070414e-01 4.38 -3.092485042e-01 -7.386219351e-01 -6.804545906e-01 4.40 -3.029936795e-01 -7.262390134e-01 -6.673505475e-01 4.42 -2.968640416e-01 -7.140458261e-01 -6.544906922e-01 4.44 -2.908571190e-01 -7.020398353e-01 -6.418708402e-01 4.46 -2.849704838e-01 -6.902185191e-01 -6.294868447e-01 4.48 -2.792017515e-01 -6.785793737e-01 -6.173346001e-01 4.50 -2.735485807e-01 -6.671199141e-01 -6.054100436e-01 4.52 -2.680086728e-01 -6.558376761e-01 -5.937091578e-01 4.54 -2.625797717e-01 -6.447302169e-01 -5.822279721e-01 4.56 -2.572596632e-01 -6.337951164e-01 -5.709625650e-01 4.58 -2.520461748e-01 -6.230299778e-01 -5.599090646e-01 4.60 -2.469371751e-01 -6.124324287e-01 -5.490636506e-01 4.62 -2.413745255e-01 -6.012003294e-01 -5.379791447e-01 4.64 -2.283244302e-01 -5.788000198e-01 -5.205760163e-01 4.66 -1.896232589e-01 -5.115662685e-01 -4.727559429e-01 4.68 -1.026932177e-01 -3.204732030e-01 -3.144996447e-01 4.70 -1.332923711e-22 -3.402407663e-22 -3.373358626e-22 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 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