# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2011--Ko-W-S-Shim-J-H-Lee-B-J--Ni-H # implementation = 2011--Ko-W-S--Ni-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 Ni Ni Ni 0.02 1.587728082e+02 -2.207494364e+02 1.192811354e+03 0.04 1.403528594e+02 -2.025357400e+02 1.123164104e+03 0.06 1.238255355e+02 -1.858028430e+02 1.057435221e+03 0.08 1.090087893e+02 -1.704306907e+02 9.954101045e+02 0.10 9.573737275e+01 -1.563093015e+02 9.368856465e+02 0.12 8.386132877e+01 -1.433378537e+02 8.816696230e+02 0.14 7.324461823e+01 -1.314238595e+02 8.295801248e+02 0.16 6.376386650e+01 -1.204824246e+02 7.804450146e+02 0.18 5.530722026e+01 -1.104355818e+02 7.341014131e+02 0.20 4.777330645e+01 -1.012116870e+02 6.903952111e+02 0.22 4.107028109e+01 -9.274487802e+01 6.491806072e+02 0.24 3.511496500e+01 -8.497458009e+01 6.103196690e+02 0.26 2.983205320e+01 -7.784506302e+01 5.736819180e+02 0.28 2.515339746e+01 -7.130503411e+01 5.391439342e+02 0.30 2.101735007e+01 -6.530727337e+01 5.065889834e+02 0.32 1.736816823e+01 -5.980829745e+01 4.759066620e+02 0.34 1.415547015e+01 -5.476805657e+01 4.469925618e+02 0.36 1.133374068e+01 -5.014965620e+01 4.197479509e+02 0.38 8.861880971e+00 -4.591910368e+01 3.940794720e+02 0.40 6.702798449e+00 -4.204507679e+01 3.698988564e+02 0.42 4.823034209e+00 -3.849871096e+01 3.471226525e+02 0.44 3.192423260e+00 -3.525340599e+01 3.256719694e+02 0.46 1.783786441e+00 -3.228464690e+01 3.054722323e+02 0.48 5.726492402e-01 -2.956984174e+01 2.864529525e+02 0.50 -4.630128436e-01 -2.708817082e+01 2.685475082e+02 0.52 -1.343006647e+00 -2.482045022e+01 2.516929376e+02 0.54 -2.085131745e+00 -2.274900517e+01 2.358297419e+02 0.56 -2.705372130e+00 -2.085755534e+01 2.209016998e+02 0.58 -3.218069981e+00 -1.913110918e+01 2.068556909e+02 0.60 -3.636083570e+00 -1.755586793e+01 1.936415290e+02 0.62 -3.970930642e+00 -1.611913823e+01 1.812118035e+02 0.64 -4.232918356e+00 -1.480925229e+01 1.695217297e+02 0.66 -4.431261435e+00 -1.361549581e+01 1.585290070e+02 0.68 -4.574188989e+00 -1.252804140e+01 1.481936844e+02 0.70 -4.669041722e+00 -1.153788812e+01 1.384780332e+02 0.72 -4.722359683e+00 -1.063680438e+01 1.293464264e+02 0.74 -4.739962079e+00 -9.817274735e+00 1.207652244e+02 0.76 -4.727019307e+00 -9.072448090e+00 1.127026672e+02 0.78 -4.688118356e+00 -8.396087519e+00 1.051287719e+02 0.80 -4.627321878e+00 -7.782520298e+00 9.801523577e+01 0.82 -4.548221671e+00 -7.226588145e+00 9.133534456e+01 0.84 -4.453987054e+00 -6.723597544e+00 8.506388561e+01 0.86 -4.347408532e+00 -6.269270284e+00 7.917706567e+01 0.88 -4.230937334e+00 -5.859695163e+00 7.365243312e+01 0.90 -4.106721008e+00 -5.491281185e+00 6.846880429e+01 0.92 -3.976635660e+00 -5.160713798e+00 6.360619379e+01 0.94 -3.842314924e+00 -4.864914574e+00 5.904574855e+01 0.96 -3.705176183e+00 -4.601005826e+00 5.476968541e+01 0.98 -3.566444113e+00 -4.366280435e+00 5.076123207e+01 1.00 -3.427171941e+00 -4.158177771e+00 4.700457120e+01 1.02 -3.288260542e+00 -3.974265629e+00 4.348478764e+01 1.04 -3.150475630e+00 -3.812228169e+00 4.018781832e+01 1.06 -3.014463207e+00 -3.669859345e+00 3.710040503e+01 1.08 -2.880763421e+00 -3.545060948e+00 3.421004960e+01 1.10 -2.749823028e+00 -3.435844406e+00 3.150497168e+01 1.12 -2.622006535e+00 -3.340334964e+00 2.897406866e+01 1.14 -2.497606211e+00 -3.256777279e+00 2.660687783e+01 1.16 -2.376851015e+00 -3.183541076e+00 2.439354062e+01 1.18 -2.259914613e+00 -3.119126076e+00 2.232476875e+01 1.20 -2.146922504e+00 -3.062165273e+00 2.039181223e+01 1.22 -2.037958404e+00 -3.011426186e+00 1.858642913e+01 1.24 -1.933069916e+00 -2.965809750e+00 1.690085701e+01 1.26 -1.832273585e+00 -2.924346897e+00 1.532778587e+01 1.28 -1.735559386e+00 -2.886193010e+00 1.386033262e+01 1.30 -1.642894708e+00 -2.850620569e+00 1.249201693e+01 1.32 -1.554227879e+00 -2.817010463e+00 1.121673847e+01 1.34 -1.469491288e+00 -2.784842361e+00 1.002875528e+01 1.36 -1.388604138e+00 -2.753684658e+00 8.922663466e+00 1.38 -1.311474864e+00 -2.723184316e+00 7.893377945e+00 1.40 -1.238003272e+00 -2.693057005e+00 6.936114258e+00 1.42 -1.168082395e+00 -2.663077730e+00 6.046371406e+00 1.44 -1.101600130e+00 -2.633072169e+00 5.219915642e+00 1.46 -1.038440654e+00 -2.602908805e+00 4.452765146e+00 1.48 -9.784856584e-01 -2.572491907e+00 3.741175567e+00 1.50 -9.216154116e-01 -2.541755367e+00 3.081626365e+00 1.52 -8.677096763e-01 -2.510657349e+00 2.470807912e+00 1.54 -8.166484935e-01 -2.479175710e+00 1.905609328e+00 1.56 -7.683128469e-01 -2.447304109e+00 1.383106972e+00 1.58 -7.225852275e-01 -2.415048740e+00 9.005536106e-01 1.60 -6.793501018e-01 -2.382425601e+00 4.553681651e-01 1.62 -6.384943028e-01 -2.349458238e+00 4.512606003e-02 1.64 -5.999073469e-01 -2.316175875e+00 -3.324499033e-01 1.66 -5.634816893e-01 -2.282611901e+00 -6.794981410e-01 1.68 -5.291129240e-01 -2.248802615e+00 -9.980264030e-01 1.70 -4.966999359e-01 -2.214786226e+00 -1.289919423e+00 1.72 -4.661450111e-01 -2.180602038e+00 -1.556946126e+00 1.74 -4.373539102e-01 -2.146289792e+00 -1.800766434e+00 1.76 -4.102359116e-01 -2.111889149e+00 -2.022937664e+00 1.78 -3.847038264e-01 -2.077439271e+00 -2.224920573e+00 1.80 -3.606739909e-01 -2.042978497e+00 -2.408085044e+00 1.82 -3.380662391e-01 -2.008544084e+00 -2.573715456e+00 1.84 -3.168038593e-01 -1.974172015e+00 -2.723015743e+00 1.86 -2.968135356e-01 -1.939896845e+00 -2.857114175e+00 1.88 -2.780252794e-01 -1.905751598e+00 -2.977067876e+00 1.90 -2.603723502e-01 -1.871767684e+00 -3.083867089e+00 1.92 -2.437911694e-01 -1.837974851e+00 -3.178439218e+00 1.94 -2.282212287e-01 -1.804401156e+00 -3.261652648e+00 1.96 -2.136049930e-01 -1.771072953e+00 -3.334320363e+00 1.98 -1.998878007e-01 -1.738014891e+00 -3.397203358e+00 2.00 -1.870177617e-01 -1.705249939e+00 -3.451013876e+00 2.02 -1.749456538e-01 -1.672799400e+00 -3.496418443e+00 2.04 -1.636248194e-01 -1.640682948e+00 -3.534040739e+00 2.06 -1.530110614e-01 -1.608918670e+00 -3.564464279e+00 2.08 -1.430625407e-01 -1.577523104e+00 -3.588234936e+00 2.10 -1.337396745e-01 -1.546511289e+00 -3.605863293e+00 2.12 -1.250050366e-01 -1.515896820e+00 -3.617826839e+00 2.14 -1.168232595e-01 -1.485691896e+00 -3.624572014e+00 2.16 -1.091609392e-01 -1.455907380e+00 -3.626516112e+00 2.18 -1.019865415e-01 -1.426552854e+00 -3.624049053e+00 2.20 -9.527031255e-02 -1.397636674e+00 -3.617535035e+00 2.22 -8.898419102e-02 -1.369166032e+00 -3.607314070e+00 2.24 -8.310172357e-02 -1.341147011e+00 -3.593703427e+00 2.26 -7.759798346e-02 -1.313584644e+00 -3.576998975e+00 2.28 -7.244949203e-02 -1.286482967e+00 -3.557476451e+00 2.30 -6.763414332e-02 -1.259845077e+00 -3.535392655e+00 2.32 -6.313113163e-02 -1.233673190e+00 -3.510986574e+00 2.34 -5.892088225e-02 -1.207968687e+00 -3.484480453e+00 2.36 -5.498498504e-02 -1.182732172e+00 -3.456080804e+00 2.38 -5.130613099e-02 -1.157963520e+00 -3.425979376e+00 2.40 -4.786805169e-02 -1.133661927e+00 -3.394354066e+00 2.42 -4.465546157e-02 -1.109825956e+00 -3.361369793e+00 2.44 -4.165400287e-02 -1.086453585e+00 -3.327179329e+00 2.46 -3.885019330e-02 -1.063542247e+00 -3.291924086e+00 2.48 -3.623137622e-02 -1.041088878e+00 -3.255734867e+00 2.50 -3.378567335e-02 -1.019089950e+00 -3.218732572e+00 2.52 -3.150193987e-02 -9.975415162e-01 -3.181028875e+00 2.54 -2.936972180e-02 -9.764392453e-01 -3.142726854e+00 2.56 -2.737921561e-02 -9.557784554e-01 -3.103921590e+00 2.58 -2.552122998e-02 -9.355541488e-01 -3.064700727e+00 2.60 -2.378714959e-02 -9.157610433e-01 -3.025145004e+00 2.62 -2.216890084e-02 -8.963936023e-01 -2.985328742e+00 2.64 -2.065891946e-02 -8.774460626e-01 -2.945320305e+00 2.66 -1.925011988e-02 -8.589124618e-01 -2.905182537e+00 2.68 -1.793586634e-02 -8.407866629e-01 -2.864973151e+00 2.70 -1.670994557e-02 -8.230623785e-01 -2.824745112e+00 2.72 -1.556654104e-02 -8.057331923e-01 -2.784546970e+00 2.74 -1.450020864e-02 -7.887925808e-01 -2.744423194e+00 2.76 -1.350585385e-02 -7.722339318e-01 -2.704414454e+00 2.78 -1.257871005e-02 -7.560505634e-01 -2.664557908e+00 2.80 -1.171431830e-02 -7.402357402e-01 -2.624887451e+00 2.82 -1.090850812e-02 -7.247826895e-01 -2.585433947e+00 2.84 -1.015737953e-02 -7.096846156e-01 -2.546225457e+00 2.86 -9.457286059e-03 -6.949347131e-01 -2.507287430e+00 2.88 -8.804818847e-03 -6.805261799e-01 -2.468642899e+00 2.90 -8.196791616e-03 -6.664522279e-01 -2.430312649e+00 2.92 -7.630226616e-03 -6.527060940e-01 -2.392315380e+00 2.94 -7.102341368e-03 -6.392810497e-01 -2.354667857e+00 2.96 -6.610536247e-03 -6.261704094e-01 -2.317385049e+00 2.98 -6.152382795e-03 -6.133675391e-01 -2.280480256e+00 3.00 -5.725612768e-03 -6.008658627e-01 -2.243965232e+00 3.02 -5.328107851e-03 -5.886588694e-01 -2.207850297e+00 3.04 -4.957890001e-03 -5.767401189e-01 -2.172144438e+00 3.06 -4.613112402e-03 -5.651032470e-01 -2.136855410e+00 3.08 -4.292050967e-03 -5.537419701e-01 -2.101989829e+00 3.10 -3.993096388e-03 -5.426500890e-01 -2.067553249e+00 3.12 -3.714746667e-03 -5.318214932e-01 -2.033550250e+00 3.14 -3.455600128e-03 -5.212501630e-01 -1.999984509e+00 3.16 -3.214348866e-03 -5.109301731e-01 -1.966858869e+00 3.18 -2.989772612e-03 -5.008556942e-01 -1.934175403e+00 3.20 -2.780732982e-03 -4.910209951e-01 -1.901935479e+00 3.22 -2.586168101e-03 -4.814204440e-01 -1.870139813e+00 3.24 -2.405087564e-03 -4.720485099e-01 -1.838788523e+00 3.26 -2.236567717e-03 -4.628997635e-01 -1.807881180e+00 3.28 -2.079747253e-03 -4.539688773e-01 -1.777416854e+00 3.30 -1.933823077e-03 -4.452506265e-01 -1.747394157e+00 3.32 -1.798046448e-03 -4.367398887e-01 -1.717811281e+00 3.34 -1.671719364e-03 -4.284316439e-01 -1.688666043e+00 3.36 -1.554191187e-03 -4.203209742e-01 -1.659955911e+00 3.38 -1.444855483e-03 -4.124030632e-01 -1.631678045e+00 3.40 -1.343147072e-03 -4.046731955e-01 -1.603829321e+00 3.42 -1.248539264e-03 -3.971267555e-01 -1.576406364e+00 3.44 -1.160541285e-03 -3.897592270e-01 -1.549405571e+00 3.46 -1.078695863e-03 -3.825661917e-01 -1.522823139e+00 3.48 -1.002576981e-03 -3.755433283e-01 -1.496655083e+00 3.50 -9.317877664e-04 -3.686864108e-01 -1.470897262e+00 3.52 -8.659585343e-04 -3.619913079e-01 -1.445545393e+00 3.54 -8.047449479e-04 -3.554539809e-01 -1.420595075e+00 3.56 -7.478263062e-04 -3.490704827e-01 -1.396041800e+00 3.58 -6.949039454e-04 -3.428369557e-01 -1.371880972e+00 3.60 -6.456997444e-04 -3.367496310e-01 -1.348107916e+00 3.62 -5.999547317e-04 -3.308048262e-01 -1.324717899e+00 3.64 -5.574277838e-04 -3.249989439e-01 -1.301706133e+00 3.66 -5.178944116e-04 -3.193284702e-01 -1.279067792e+00 3.68 -4.811456274e-04 -3.137899729e-01 -1.256798020e+00 3.70 -4.469868876e-04 -3.083800997e-01 -1.234891938e+00 3.72 -4.152371073e-04 -3.030955769e-01 -1.213344655e+00 3.74 -3.857277397e-04 -2.979332073e-01 -1.192151275e+00 3.76 -3.583019191e-04 -2.928898687e-01 -1.171306900e+00 3.78 -3.328136599e-04 -2.879625121e-01 -1.150806645e+00 3.80 -3.091271116e-04 -2.831481602e-01 -1.130645633e+00 3.82 -2.871158622e-04 -2.784439057e-01 -1.110819007e+00 3.84 -2.666622901e-04 -2.738469095e-01 -1.091321933e+00 3.86 -2.476569595e-04 -2.693543991e-01 -1.072149604e+00 3.88 -2.299980566e-04 -2.649636674e-01 -1.053297242e+00 3.90 -2.135908646e-04 -2.606720705e-01 -1.034760103e+00 3.92 -1.978265338e-04 -2.559571695e-01 -1.014306381e+00 3.94 -1.764914969e-04 -2.441743538e-01 -9.636010333e-01 3.96 -1.359407178e-04 -2.072922245e-01 -8.078901080e-01 3.98 -6.562701891e-05 -1.180738939e-01 -4.466122297e-01 4.00 -5.622536212e-31 -1.834228496e-27 -6.197445043e-27 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 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