# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2014--Lee-B-M-Lee-B-J--Zr-H # implementation = 2014--Lee-B-M--Zr-H--LAMMPS--ipr1 # NOTE: These values only provide a look at the purely pair interaction # of the potential and therefore exclude multi-body interactions. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r H H H Zr Zr Zr 0.02 1.579263821e+02 1.623406688e+02 2.818972950e+02 0.04 1.388369602e+02 1.537370620e+02 2.716522177e+02 0.06 1.217911012e+02 1.455474012e+02 2.617570217e+02 0.08 1.065840083e+02 1.377528475e+02 2.522002374e+02 0.10 9.303057418e+01 1.303352337e+02 2.429707603e+02 0.12 8.096353945e+01 1.232769751e+02 2.340578401e+02 0.14 7.023182321e+01 1.165609780e+02 2.254510696e+02 0.16 6.069900480e+01 1.101705510e+02 2.171403734e+02 0.18 5.224194385e+01 1.040893275e+02 2.091159984e+02 0.20 4.474953030e+01 9.830120858e+01 2.013685029e+02 0.22 3.812154652e+01 9.279033935e+01 1.938887475e+02 0.24 3.226763549e+01 8.754113201e+01 1.866678853e+02 0.26 2.710636562e+01 8.253835055e+01 1.796973527e+02 0.28 2.256437977e+01 7.776726989e+01 1.729688607e+02 0.30 1.857562500e+01 7.321391993e+01 1.664743863e+02 0.32 1.508065376e+01 6.886541801e+01 1.602061640e+02 0.34 1.202598896e+01 6.471038381e+01 1.541566777e+02 0.36 9.363549788e+00 6.073941603e+01 1.483186531e+02 0.38 7.050130497e+00 5.694559079e+01 1.426850499e+02 0.40 5.046927669e+00 5.332491716e+01 1.372490546e+02 0.42 3.319112966e+00 4.987665907e+01 1.320040730e+02 0.44 1.835445090e+00 4.660340828e+01 1.269437239e+02 0.46 5.679187054e-01 4.351078237e+01 1.220618318e+02 0.48 -5.085529988e-01 4.060663602e+01 1.173524208e+02 0.50 -1.416426423e+00 3.789972879e+01 1.128097082e+02 0.52 -2.175787716e+00 3.539789741e+01 1.084280983e+02 0.54 -2.804588163e+00 3.310592563e+01 1.042021766e+02 0.56 -3.318857476e+00 3.102345684e+01 1.001267041e+02 0.58 -3.732896149e+00 2.914339643e+01 9.619661167e+01 0.60 -4.059449578e+00 2.745123610e+01 9.240699473e+01 0.62 -4.309865475e+00 2.592556926e+01 8.875310805e+01 0.64 -4.494235749e+00 2.453978311e+01 8.523036065e+01 0.66 -4.621524920e+00 2.326460299e+01 8.183431097e+01 0.68 -4.699685924e+00 2.207094875e+01 7.856066209e+01 0.70 -4.735764488e+00 2.093252268e+01 7.540525718e+01 0.72 -4.735993498e+00 1.982768560e+01 7.236407500e+01 0.74 -4.705877910e+00 1.874041786e+01 6.943322566e+01 0.76 -4.650271297e+00 1.766040478e+01 6.660894637e+01 0.78 -4.573444913e+00 1.658245324e+01 6.388759746e+01 0.80 -4.479149738e+00 1.550551290e+01 6.126565842e+01 0.82 -4.370672399e+00 1.443155691e+01 5.873972413e+01 0.84 -4.250885493e+00 1.336451156e+01 5.630650115e+01 0.86 -4.122292748e+00 1.230934646e+01 5.396280419e+01 0.88 -3.987069688e+00 1.127137061e+01 5.170555263e+01 0.90 -3.847100125e+00 1.025573348e+01 4.953176720e+01 0.92 -3.704008879e+00 9.267104304e+00 4.743856673e+01 0.94 -3.559191194e+00 8.309492593e+00 4.542316498e+01 0.96 -3.413839055e+00 7.386172424e+00 4.348286767e+01 0.98 -3.268964771e+00 6.499677728e+00 4.161506945e+01 1.00 -3.125422118e+00 5.651842500e+00 3.981725111e+01 1.02 -2.983925203e+00 4.843866587e+00 3.808697679e+01 1.04 -2.845065356e+00 4.076393389e+00 3.642189129e+01 1.06 -2.709326209e+00 3.349590457e+00 3.481971752e+01 1.08 -2.577097131e+00 2.663227381e+00 3.327825392e+01 1.10 -2.448685224e+00 2.016747739e+00 3.179537209e+01 1.12 -2.324325991e+00 1.409333540e+00 3.036901439e+01 1.14 -2.204192824e+00 8.399616803e-01 2.899719168e+01 1.16 -2.088405438e+00 3.074525206e-01 2.767798108e+01 1.18 -1.977037348e+00 -1.894888813e-01 2.640952387e+01 1.20 -1.870122493e+00 -6.522381808e-01 2.519002337e+01 1.22 -1.767661101e+00 -1.082223058e+00 2.401774295e+01 1.24 -1.669624863e+00 -1.480899634e+00 2.289100409e+01 1.26 -1.575961498e+00 -1.849733295e+00 2.180818448e+01 1.28 -1.486598770e+00 -2.190183272e+00 2.076771618e+01 1.30 -1.401448014e+00 -2.503690369e+00 1.976808389e+01 1.32 -1.320407230e+00 -2.791667359e+00 1.880782321e+01 1.34 -1.243363780e+00 -3.055491597e+00 1.788551895e+01 1.36 -1.170196745e+00 -3.296499452e+00 1.699980360e+01 1.38 -1.100778972e+00 -3.515982279e+00 1.614935568e+01 1.40 -1.034978842e+00 -3.715183621e+00 1.533289831e+01 1.42 -9.726618028e-01 -3.895297426e+00 1.454919771e+01 1.44 -9.136916748e-01 -4.057467100e+00 1.379706176e+01 1.46 -8.579317776e-01 -4.202785207e+00 1.307533868e+01 1.48 -8.052458799e-01 -4.332293711e+00 1.238291568e+01 1.50 -7.554990011e-01 -4.446984629e+00 1.171871765e+01 1.52 -7.085580851e-01 -4.547801010e+00 1.108170598e+01 1.54 -6.642925553e-01 -4.635638166e+00 1.047087724e+01 1.56 -6.225747685e-01 -4.711345085e+00 9.885262142e+00 1.58 -5.832803834e-01 -4.775725980e+00 9.323924297e+00 1.60 -5.462886471e-01 -4.829541931e+00 8.785959179e+00 1.62 -5.114826174e-01 -4.873512582e+00 8.270493042e+00 1.64 -4.787493272e-01 -4.908317871e+00 7.776681888e+00 1.66 -4.479798946e-01 -4.934599769e+00 7.303710471e+00 1.68 -4.190695937e-01 -4.952964000e+00 6.850791329e+00 1.70 -3.919178869e-01 -4.963981751e+00 6.417163843e+00 1.72 -3.664284231e-01 -4.968191336e+00 6.002093331e+00 1.74 -3.425090133e-01 -4.966099820e+00 5.604870167e+00 1.76 -3.200715806e-01 -4.958184599e+00 5.224808922e+00 1.78 -2.990320913e-01 -4.944894919e+00 4.861247540e+00 1.80 -2.793104735e-01 -4.926653342e+00 4.513546535e+00 1.82 -2.608305194e-01 -4.903857154e+00 4.181088211e+00 1.84 -2.435197802e-01 -4.876879716e+00 3.863275904e+00 1.86 -2.273094528e-01 -4.846071747e+00 3.559533257e+00 1.88 -2.121342592e-01 -4.811762561e+00 3.269303500e+00 1.90 -1.979323232e-01 -4.774261236e+00 2.992048770e+00 1.92 -1.846450448e-01 -4.733857727e+00 2.727249435e+00 1.94 -1.722169700e-01 -4.690823932e+00 2.474403448e+00 1.96 -1.605956647e-01 -4.645414694e+00 2.233025716e+00 1.98 -1.497315850e-01 -4.597868758e+00 2.002647490e+00 2.00 -1.395779505e-01 -4.548409677e+00 1.782815767e+00 2.02 -1.300906199e-01 -4.497246670e+00 1.573092717e+00 2.04 -1.212279675e-01 -4.444575434e+00 1.373055124e+00 2.06 -1.129507631e-01 -4.390578914e+00 1.182293835e+00 2.08 -1.052220560e-01 -4.335428029e+00 1.000413243e+00 2.10 -9.800706036e-02 -4.279282362e+00 8.270307605e-01 2.12 -9.127304573e-02 -4.222290808e+00 6.617763329e-01 2.14 -8.498923105e-02 -4.164592193e+00 5.042919485e-01 2.16 -7.912668163e-02 -4.106315851e+00 3.542311694e-01 2.18 -7.365821134e-02 -4.047582176e+00 2.112586777e-01 2.20 -6.855828770e-02 -3.988503138e+00 7.504983236e-02 2.22 -6.380294113e-02 -3.929182776e+00 -5.470975929e-02 2.24 -5.936967881e-02 -3.869717657e+00 -1.783246542e-01 2.26 -5.523740129e-02 -3.810197317e+00 -2.960899754e-01 2.28 -5.138632367e-02 -3.750704669e+00 -4.082917976e-01 2.30 -4.779790055e-02 -3.691316398e+00 -5.152075181e-01 2.32 -4.445475392e-02 -3.632103323e+00 -6.171062140e-01 2.34 -4.134060533e-02 -3.573130749e+00 -7.142489816e-01 2.36 -3.844021122e-02 -3.514458791e+00 -8.068892595e-01 2.38 -3.573930124e-02 -3.456142687e+00 -8.952731351e-01 2.40 -3.322452043e-02 -3.398233087e+00 -9.796396283e-01 2.42 -3.088337390e-02 -3.340776333e+00 -1.060220957e+00 2.44 -2.870417460e-02 -3.283814712e+00 -1.137242777e+00 2.46 -2.667599435e-02 -3.227386709e+00 -1.210924397e+00 2.48 -2.478861687e-02 -3.171527237e+00 -1.281478966e+00 2.50 -2.303249400e-02 -3.116267854e+00 -1.349113624e+00 2.52 -2.139870423e-02 -3.061636969e+00 -1.414029624e+00 2.54 -1.987891335e-02 -3.007660041e+00 -1.476422409e+00 2.56 -1.846533777e-02 -2.954359761e+00 -1.536481645e+00 2.58 -1.715070969e-02 -2.901756223e+00 -1.594391204e+00 2.60 -1.592824432e-02 -2.849867094e+00 -1.650329098e+00 2.62 -1.479160923e-02 -2.798707761e+00 -1.704467337e+00 2.64 -1.373489535e-02 -2.748291484e+00 -1.756971736e+00 2.66 -1.275258967e-02 -2.698629529e+00 -1.808001634e+00 2.68 -1.183954988e-02 -2.649731302e+00 -1.857709540e+00 2.70 -1.099098013e-02 -2.601604466e+00 -1.906240685e+00 2.72 -1.020240866e-02 -2.554255061e+00 -1.953732487e+00 2.74 -9.469666584e-03 -2.507687613e+00 -2.000313909e+00 2.76 -8.788868022e-03 -2.461905234e+00 -2.046104726e+00 2.78 -8.156391548e-03 -2.416909721e+00 -2.091214683e+00 2.80 -7.568862737e-03 -2.372701647e+00 -2.135742550e+00 2.82 -7.023137779e-03 -2.329280448e+00 -2.179775094e+00 2.84 -6.516288241e-03 -2.286644503e+00 -2.223385959e+00 2.86 -6.045586688e-03 -2.244791210e+00 -2.266634487e+00 2.88 -5.608493253e-03 -2.203717059e+00 -2.309564503e+00 2.90 -5.202643132e-03 -2.163417702e+00 -2.352203089e+00 2.92 -4.825834779e-03 -2.123888014e+00 -2.394559406e+00 2.94 -4.476018938e-03 -2.085122155e+00 -2.436623608e+00 2.96 -4.151288382e-03 -2.047113625e+00 -2.478365906e+00 2.98 -3.849868273e-03 -2.009855320e+00 -2.519735875e+00 3.00 -3.570107210e-03 -1.973339582e+00 -2.560662058e+00 3.02 -3.310468832e-03 -1.937558245e+00 -2.601051970e+00 3.04 -3.069523969e-03 -1.902502679e+00 -2.640792576e+00 3.06 -2.845943342e-03 -1.868163835e+00 -2.679751312e+00 3.08 -2.638490718e-03 -1.834532283e+00 -2.717777719e+00 3.10 -2.446016523e-03 -1.801598249e+00 -2.754705723e+00 3.12 -2.267451906e-03 -1.769351649e+00 -2.790356561e+00 3.14 -2.101803163e-03 -1.737782127e+00 -2.824542338e+00 3.16 -1.948146565e-03 -1.706879077e+00 -2.857070120e+00 3.18 -1.805623518e-03 -1.676631682e+00 -2.887746459e+00 3.20 -1.673436053e-03 -1.647028935e+00 -2.916382193e+00 3.22 -1.550842623e-03 -1.618059666e+00 -2.942797314e+00 3.24 -1.437154177e-03 -1.589712570e+00 -2.966825702e+00 3.26 -1.331730516e-03 -1.561976225e+00 -2.988319500e+00 3.28 -1.233976877e-03 -1.534839115e+00 -3.007152928e+00 3.30 -1.143340765e-03 -1.508289654e+00 -3.023225352e+00 3.32 -1.059309001e-03 -1.482316200e+00 -3.036463488e+00 3.34 -9.814049553e-04 -1.456907076e+00 -3.046822667e+00 3.36 -9.091859954e-04 -1.432050586e+00 -3.054287135e+00 3.38 -8.422410947e-04 -1.407735032e+00 -3.058869452e+00 3.40 -7.801885999e-04 -1.383948729e+00 -3.060609078e+00 3.42 -7.226741749e-04 -1.360680018e+00 -3.059570269e+00 3.44 -6.693688641e-04 -1.337917280e+00 -3.055839454e+00 3.46 -6.199672968e-04 -1.315648952e+00 -3.049522240e+00 3.48 -5.741860319e-04 -1.293863533e+00 -3.040740218e+00 3.50 -5.317619877e-04 -1.272549602e+00 -3.029627692e+00 3.52 -4.924510065e-04 -1.251695824e+00 -3.016328482e+00 3.54 -4.560265165e-04 -1.231290962e+00 -3.000992865e+00 3.56 -4.222782639e-04 -1.211323890e+00 -2.983774762e+00 3.58 -3.910111681e-04 -1.191783595e+00 -2.964829193e+00 3.60 -3.620442354e-04 -1.172659192e+00 -2.944310045e+00 3.62 -3.352095434e-04 -1.153939932e+00 -2.922368168e+00 3.64 -3.103513253e-04 -1.135615206e+00 -2.899149791e+00 3.66 -2.873250871e-04 -1.117674557e+00 -2.874795249e+00 3.68 -2.659968001e-04 -1.100107684e+00 -2.849438006e+00 3.70 -2.462421650e-04 -1.082904449e+00 -2.823203944e+00 3.72 -2.279458954e-04 -1.066054887e+00 -2.796210899e+00 3.74 -2.110010803e-04 -1.049549208e+00 -2.768568397e+00 3.76 -1.953085883e-04 -1.033377804e+00 -2.740377582e+00 3.78 -1.807764890e-04 -1.017531255e+00 -2.711731290e+00 3.80 -1.673195527e-04 -1.002000335e+00 -2.682714247e+00 3.82 -1.548587618e-04 -9.867760132e-01 -2.653403365e+00 3.84 -1.433208518e-04 -9.718494621e-01 -2.623868110e+00 3.86 -1.326379144e-04 -9.572120596e-01 -2.594170928e+00 3.88 -1.227469968e-04 -9.428553933e-01 -2.564367701e+00 3.90 -1.135897423e-04 -9.287712636e-01 -2.534508220e+00 3.92 -1.051120719e-04 -9.149516868e-01 -2.504636676e+00 3.94 -9.726385538e-05 -9.013888974e-01 -2.474792130e+00 3.96 -8.999863568e-05 -8.880753509e-01 -2.445008990e+00 3.98 -8.327336670e-05 -8.750037250e-01 -2.415317451e+00 4.00 -7.704814885e-05 -8.621669213e-01 -2.385743926e+00 4.02 -7.128601682e-05 -8.495580664e-01 -2.356311443e+00 4.04 -6.595272111e-05 -8.371705124e-01 -2.327040015e+00 4.06 -6.101652064e-05 -8.249978369e-01 -2.297946981e+00 4.08 -5.644801665e-05 -8.130338431e-01 -2.269047322e+00 4.10 -5.221996940e-05 -8.012725589e-01 -2.240353938e+00 4.12 -4.830714069e-05 -7.897082356e-01 -2.211877904e+00 4.14 -4.468615959e-05 -7.783353468e-01 -2.183628704e+00 4.16 -4.133536996e-05 -7.671485860e-01 -2.155614422e+00 4.18 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