# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Nitol-M-S-Dickel-D-E-Barrett-C-D--Zr # implementation = 2022--Nitol-M-S--Zr--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 2023-09-07 r Zr Zr 0.02 nan 0.04 nan 0.06 nan 0.08 nan 0.10 nan 0.12 -8.163644772e+06 0.14 -7.197524528e+06 0.16 -6.406748028e+06 0.18 -5.724889968e+06 0.20 -5.097362064e+06 0.22 -4.536262648e+06 0.24 -4.037091668e+06 0.26 -3.592356697e+06 0.28 -3.195981918e+06 0.30 -2.842532043e+06 0.32 -2.527587328e+06 0.34 -2.246988191e+06 0.36 -1.996981780e+06 0.38 -1.774254195e+06 0.40 -1.575893047e+06 0.42 -1.399249602e+06 0.44 -1.241979511e+06 0.46 -1.101977941e+06 0.48 -9.773793076e+05 0.50 -8.665138658e+05 0.52 -7.678893760e+05 0.54 -6.801750145e+05 0.56 -6.021851516e+05 0.58 -5.328596862e+05 0.60 -4.712538142e+05 0.62 -4.165238645e+05 0.64 -3.679179610e+05 0.66 -3.247652296e+05 0.68 -2.864672064e+05 0.70 -2.524902519e+05 0.72 -2.223586835e+05 0.74 -1.956482620e+05 0.76 -1.719808967e+05 0.78 -1.510195391e+05 0.80 -1.324638880e+05 0.82 -1.160463578e+05 0.84 -1.015298735e+05 0.86 -8.876504013e+04 0.88 -7.751234551e+04 0.90 -6.757411870e+04 0.92 -5.880254872e+04 0.94 -5.106748513e+04 0.96 -4.427844831e+04 0.98 -3.838496628e+04 1.00 -3.322506629e+04 1.02 -2.868527599e+04 1.04 -2.469212983e+04 1.06 -2.118280610e+04 1.08 -1.810167277e+04 1.10 -1.539932338e+04 1.12 -1.303187060e+04 1.14 -1.096034228e+04 1.16 -9.150142113e+03 1.18 -7.570575467e+03 1.20 -6.194563400e+03 1.22 -4.999488729e+03 1.24 -3.968562731e+03 1.26 -3.082704834e+03 1.28 -2.330947374e+03 1.30 -1.705495249e+03 1.32 -1.171618871e+03 1.34 -7.125106814e+02 1.36 -3.864335991e+02 1.38 -1.601377038e+02 1.40 -1.106535145e+02 1.42 -1.208135562e+02 1.44 -1.336404963e+02 1.46 -1.583761263e+02 1.48 -1.806252907e+02 1.50 -1.933701591e+02 1.52 -1.976972502e+02 1.54 -1.958113143e+02 1.56 -1.895293098e+02 1.58 -1.799720530e+02 1.60 -1.683737445e+02 1.62 -1.552619177e+02 1.64 -1.410341916e+02 1.66 -1.266357375e+02 1.68 -1.132320687e+02 1.70 -1.014896903e+02 1.72 -9.126431496e+01 1.74 -8.200786641e+01 1.76 -7.337585997e+01 1.78 -6.542802529e+01 1.80 -5.839203835e+01 1.82 -5.234301428e+01 1.84 -4.713559260e+01 1.86 -4.255941811e+01 1.88 -3.847125417e+01 1.90 -3.481154862e+01 1.92 -3.156206437e+01 1.94 -2.870453466e+01 1.96 -2.620281709e+01 1.98 -2.400572941e+01 2.00 -2.205829314e+01 2.02 -2.031146011e+01 2.04 -1.872696708e+01 2.06 -1.727825547e+01 2.08 -1.594905453e+01 2.10 -1.473022117e+01 2.12 -1.361504335e+01 2.14 -1.259455901e+01 2.16 -1.165566137e+01 2.18 -1.078288360e+01 2.20 -9.961581048e+00 2.22 -9.179994080e+00 2.24 -8.429668271e+00 2.26 -7.704961955e+00 2.28 -7.002359903e+00 2.30 -6.319930683e+00 2.32 -5.657003929e+00 2.34 -5.014038152e+00 2.36 -4.392619384e+00 2.38 -3.795527342e+00 2.40 -3.226801256e+00 2.42 -2.691735755e+00 2.44 -2.196736513e+00 2.46 -1.748977691e+00 2.48 -1.355834455e+00 2.50 -1.024117481e+00 2.52 -7.592039317e-01 2.54 -5.642211536e-01 2.56 -4.394620466e-01 2.58 -3.821756098e-01 2.60 -3.867844056e-01 2.62 -4.454690833e-01 2.64 -5.489743801e-01 2.66 -6.874621882e-01 2.68 -8.512650629e-01 2.70 -1.031453360e+00 2.72 -1.220191550e+00 2.74 -1.410904559e+00 2.76 -1.598298033e+00 2.78 -1.778281077e+00 2.80 -1.947833782e+00 2.82 -2.104851403e+00 2.84 -2.247986475e+00 2.86 -2.376501440e+00 2.88 -2.490138106e+00 2.90 -2.589006091e+00 2.92 -2.673489991e+00 2.94 -2.744173665e+00 2.96 -2.801779501e+00 2.98 -2.847120362e+00 3.00 -2.881062093e+00 3.02 -2.904494618e+00 3.04 -2.918310004e+00 3.06 -2.923386080e+00 3.08 -2.920574475e+00 3.10 -2.910692134e+00 3.12 -2.894515548e+00 3.14 -2.872777119e+00 3.16 -2.846163137e+00 3.18 -2.815313021e+00 3.20 -2.780819488e+00 3.22 -2.743229433e+00 3.24 -2.703045312e+00 3.26 -2.660726895e+00 3.28 -2.616693234e+00 3.30 -2.571324811e+00 3.32 -2.524965759e+00 3.34 -2.477926131e+00 3.36 -2.430484144e+00 3.38 -2.382888396e+00 3.40 -2.335360010e+00 3.42 -2.288094707e+00 3.44 -2.241264784e+00 3.46 -2.195020992e+00 3.48 -2.149494320e+00 3.50 -2.104797668e+00 3.52 -2.061027421e+00 3.54 -2.018264921e+00 3.56 -1.976577837e+00 3.58 -1.936021445e+00 3.60 -1.896639810e+00 3.62 -1.858466885e+00 3.64 -1.821527525e+00 3.66 -1.785838424e+00 3.68 -1.751408974e+00 3.70 -1.718242060e+00 3.72 -1.686334791e+00 3.74 -1.655679161e+00 3.76 -1.626262663e+00 3.78 -1.598068847e+00 3.80 -1.571077830e+00 3.82 -1.545266761e+00 3.84 -1.520610241e+00 3.86 -1.497080709e+00 3.88 -1.474648789e+00 3.90 -1.453283608e+00 3.92 -1.432953077e+00 3.94 -1.413624153e+00 3.96 -1.395263068e+00 3.98 -1.377835538e+00 4.00 -1.361306948e+00 4.02 -1.345642522e+00 4.04 -1.330807473e+00 4.06 -1.316767128e+00 4.08 -1.303487055e+00 4.10 -1.290933160e+00 4.12 -1.279071781e+00 4.14 -1.267869764e+00 4.16 -1.257294538e+00 4.18 -1.247314168e+00 4.20 -1.237897412e+00 4.22 -1.229013759e+00 4.24 -1.220633468e+00 4.26 -1.212727596e+00 4.28 -1.205268023e+00 4.30 -1.198227470e+00 4.32 -1.191579513e+00 4.34 -1.185298591e+00 4.36 -1.179360014e+00 4.38 -1.173739964e+00 4.40 -1.168415494e+00 4.42 -1.163364525e+00 4.44 -1.158565839e+00 4.46 -1.153999072e+00 4.48 -1.149644705e+00 4.50 -1.145484049e+00 4.52 -1.141499234e+00 4.54 -1.137673195e+00 4.56 -1.133989656e+00 4.58 -1.130433111e+00 4.60 -1.126988811e+00 4.62 -1.123642743e+00 4.64 -1.120381614e+00 4.66 -1.117192828e+00 4.68 -1.114064471e+00 4.70 -1.110985289e+00 4.72 -1.107944669e+00 4.74 -1.104932619e+00 4.76 -1.101939750e+00 4.78 -1.098957252e+00 4.80 -1.095976877e+00 4.82 -1.092990921e+00 4.84 -1.089992200e+00 4.86 -1.086974035e+00 4.88 -1.083930230e+00 4.90 -1.080855055e+00 4.92 -1.077743225e+00 4.94 -1.074589884e+00 4.96 -1.071390589e+00 4.98 -1.068141285e+00 5.00 -1.064838296e+00 5.02 -1.061478304e+00 5.04 -1.058058331e+00 5.06 -1.054575727e+00 5.08 -1.051028152e+00 5.10 -1.047413559e+00 5.12 -1.043730181e+00 5.14 -1.039976516e+00 5.16 -1.036151315e+00 5.18 -1.032253562e+00 5.20 -1.028282468e+00 5.22 -1.024237453e+00 5.24 -1.020118135e+00 5.26 -1.015924316e+00 5.28 -1.011655976e+00 5.30 -1.007313252e+00 5.32 -1.002896438e+00 5.34 -9.984059640e-01 5.36 -9.938423926e-01 5.38 -9.892064063e-01 5.40 -9.844987986e-01 5.42 -9.797204646e-01 5.44 -9.748723924e-01 5.46 -9.699556545e-01 5.48 -9.649713998e-01 5.50 -9.599208456e-01 5.52 -9.548052705e-01 5.54 -9.496260073e-01 5.56 -9.443844361e-01 5.58 -9.390819779e-01 5.60 -9.337200887e-01 5.62 -9.283002537e-01 5.64 -9.228239818e-01 5.66 -9.172928004e-01 5.68 -9.117082507e-01 5.70 -9.060718831e-01 5.72 -9.003852533e-01 5.74 -8.946499177e-01 5.76 -8.888674305e-01 5.78 -8.830393397e-01 5.80 -8.771671847e-01 5.82 -8.712524928e-01 5.84 -8.652967771e-01 5.86 -8.593015342e-01 5.88 -8.532682418e-01 5.90 -8.471983575e-01 5.92 -8.410933170e-01 5.94 -8.349545327e-01 5.96 -8.287833931e-01 5.98 -8.225812614e-01 6.00 -8.163494756e-01 6.02 -8.100893476e-01 6.04 -8.038021635e-01 6.06 -7.974891834e-01 6.08 -7.911516418e-01 6.10 -7.847907483e-01 6.12 -7.784076879e-01 6.14 -7.720036222e-01 6.16 -7.655796906e-01 6.18 -7.591370109e-01 6.20 -7.526766816e-01 6.22 -7.461997829e-01 6.24 -7.397073785e-01 6.26 -7.332005179e-01 6.28 -7.266802379e-01 6.30 -7.201475651e-01 6.32 -7.136035185e-01 6.34 -7.070491110e-01 6.36 -7.004853532e-01 6.38 -6.939132549e-01 6.40 -6.873338286e-01 6.42 -6.807480923e-01 6.44 -6.741570718e-01 6.46 -6.675618046e-01 6.48 -6.609633423e-01 6.50 -6.543627539e-01 6.52 -6.477611291e-01 6.54 -6.411595814e-01 6.56 -6.345592512e-01 6.58 -6.279613092e-01 6.60 -6.213669598e-01 6.62 -6.147774438e-01 6.64 -6.081940421e-01 6.66 -6.016180789e-01 6.68 -5.950509245e-01 6.70 -5.884939986e-01 6.72 -5.819487736e-01 6.74 -5.754167770e-01 6.76 -5.688995950e-01 6.78 -5.623988745e-01 6.80 -5.559163265e-01 6.82 -5.494537284e-01 6.84 -5.430129261e-01 6.86 -5.365958369e-01 6.88 -5.302044513e-01 6.90 -5.238408350e-01 6.92 -5.175071307e-01 6.94 -5.112055598e-01 6.96 -5.049384237e-01 6.98 -4.987081048e-01 7.00 -4.925170681e-01 7.02 -4.863678611e-01 7.04 -4.802631147e-01 7.06 -4.742055434e-01 7.08 -4.681979452e-01 7.10 -4.622432009e-01 7.12 -4.563442738e-01 7.14 -4.505042085e-01 7.16 -4.447261298e-01 7.18 -4.390132405e-01 7.20 -4.333688200e-01 7.22 -4.277962214e-01 7.24 -4.222988690e-01 7.26 -4.168802550e-01 7.28 -4.115439359e-01 7.30 -4.062935285e-01 7.32 -4.011327056e-01 7.34 -3.960651909e-01 7.36 -3.910947538e-01 7.38 -3.862252035e-01 7.40 -3.814603825e-01 7.42 -3.768041602e-01 7.44 -3.722604254e-01 7.46 -3.678330781e-01 7.48 -3.635260217e-01 7.50 -3.593431533e-01 7.52 -3.552883550e-01 7.54 -3.513654829e-01 7.56 -3.475783569e-01 7.58 -3.439307493e-01 7.60 -3.404263725e-01 7.62 -3.370688665e-01 7.64 -3.338617854e-01 7.66 -3.308085837e-01 7.68 -3.279126010e-01 7.70 -3.251770469e-01 7.72 -3.226049845e-01 7.74 -3.201993135e-01 7.76 -3.179627521e-01 7.78 -3.158978186e-01 7.80 -3.140068115e-01 7.82 -3.122917896e-01 7.84 -3.107545501e-01 7.86 -3.093966069e-01 7.88 -3.082191669e-01 7.90 -3.072231063e-01 7.92 -3.064089452e-01 7.94 -3.057768212e-01 7.96 -3.053264627e-01 7.98 -3.050571599e-01 8.00 -3.049677358e-01 8.02 -3.049677358e-01 8.04 -3.049677358e-01 8.06 -3.049677358e-01 8.08 -3.049677358e-01 8.10 -3.049677358e-01 8.12 -3.049677358e-01 8.14 -3.049677358e-01 8.16 -3.049677358e-01 8.18 -3.049677358e-01 8.20 -3.049677358e-01 8.22 -3.049677358e-01 8.24 -3.049677358e-01 8.26 -3.049677358e-01 8.28 -3.049677358e-01 8.30 -3.049677358e-01 8.32 -3.049677358e-01 8.34 -3.049677358e-01 8.36 -3.049677358e-01 8.38 -3.049677358e-01 8.40 -3.049677358e-01 8.42 -3.049677358e-01 8.44 -3.049677358e-01 8.46 -3.049677358e-01 8.48 -3.049677358e-01 8.50 -3.049677358e-01 8.52 -3.049677358e-01 8.54 -3.049677358e-01 8.56 -3.049677358e-01 8.58 -3.049677358e-01 8.60 -3.049677358e-01 8.62 -3.049677358e-01 8.64 -3.049677358e-01 8.66 -3.049677358e-01 8.68 -3.049677358e-01 8.70 -3.049677358e-01 8.72 -3.049677358e-01 8.74 -3.049677358e-01 8.76 -3.049677358e-01 8.78 -3.049677358e-01 8.80 -3.049677358e-01 8.82 -3.049677358e-01 8.84 -3.049677358e-01 8.86 -3.049677358e-01 8.88 -3.049677358e-01 8.90 -3.049677358e-01 8.92 -3.049677358e-01 8.94 -3.049677358e-01 8.96 -3.049677358e-01 8.98 -3.049677358e-01 9.00 -3.049677358e-01 9.02 -3.049677358e-01 9.04 -3.049677358e-01 9.06 -3.049677358e-01 9.08 -3.049677358e-01 9.10 -3.049677358e-01 9.12 -3.049677358e-01 9.14 -3.049677358e-01 9.16 -3.049677358e-01 9.18 -3.049677358e-01 9.20 -3.049677358e-01 9.22 -3.049677358e-01 9.24 -3.049677358e-01 9.26 -3.049677358e-01 9.28 -3.049677358e-01 9.30 -3.049677358e-01 9.32 -3.049677358e-01 9.34 -3.049677358e-01 9.36 -3.049677358e-01 9.38 -3.049677358e-01 9.40 -3.049677358e-01 9.42 -3.049677358e-01 9.44 -3.049677358e-01 9.46 -3.049677358e-01 9.48 -3.049677358e-01 9.50 -3.049677358e-01 9.52 -3.049677358e-01 9.54 -3.049677358e-01 9.56 -3.049677358e-01 9.58 -3.049677358e-01 9.60 -3.049677358e-01 9.62 -3.049677358e-01 9.64 -3.049677358e-01 9.66 -3.049677358e-01 9.68 -3.049677358e-01 9.70 -3.049677358e-01 9.72 -3.049677358e-01 9.74 -3.049677358e-01 9.76 -3.049677358e-01 9.78 -3.049677358e-01 9.80 -3.049677358e-01 9.82 -3.049677358e-01 9.84 -3.049677358e-01 9.86 -3.049677358e-01 9.88 -3.049677358e-01 9.90 -3.049677358e-01 9.92 -3.049677358e-01 9.94 -3.049677358e-01 9.96 -3.049677358e-01 9.98 -3.049677358e-01 10.00 -3.049677358e-01