# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Oh-S-H-Seol-D-Lee-B-J--Co-V # implementation = 2020--Oh-S-H--Co-V--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 2024-11-27 r Co V V V Co Co 0.02 1.410235222e+02 1.510171673e+02 4.395216799e+02 0.04 1.341602367e+02 1.431919595e+02 4.168436784e+02 0.06 1.275752574e+02 1.357122021e+02 3.952557510e+02 0.08 1.212592223e+02 1.285658731e+02 3.747081272e+02 0.10 1.152029896e+02 1.217408531e+02 3.551532128e+02 0.12 1.093976390e+02 1.152250565e+02 3.365454980e+02 0.14 1.038344716e+02 1.090065299e+02 3.188414699e+02 0.16 9.850500983e+01 1.030735260e+02 3.019995285e+02 0.18 9.340099690e+01 9.741455764e+01 2.859799056e+02 0.20 8.851439551e+01 9.201843563e+01 2.707445875e+02 0.22 8.383738645e+01 8.687429550e+01 2.562572406e+02 0.24 7.936236673e+01 8.197161421e+01 2.424831403e+02 0.26 7.508194741e+01 7.730021991e+01 2.293891023e+02 0.28 7.098895115e+01 7.285029603e+01 2.169434171e+02 0.30 6.707640949e+01 6.861238123e+01 2.051157871e+02 0.32 6.333755996e+01 6.457736621e+01 1.938772663e+02 0.34 5.976584290e+01 6.073648807e+01 1.832002023e+02 0.36 5.635489820e+01 5.708132306e+01 1.730581810e+02 0.38 5.309856181e+01 5.360377810e+01 1.634259733e+02 0.40 4.999086221e+01 5.029608142e+01 1.542794840e+02 0.42 4.702601664e+01 4.715077277e+01 1.455957031e+02 0.44 4.419842741e+01 4.416069316e+01 1.373526587e+02 0.46 4.150267796e+01 4.131897467e+01 1.295293724e+02 0.48 3.893352896e+01 3.861903011e+01 1.221058157e+02 0.50 3.648591435e+01 3.605454279e+01 1.150628693e+02 0.52 3.415493736e+01 3.361945653e+01 1.083822833e+02 0.54 3.193586644e+01 3.130796578e+01 1.020466393e+02 0.56 2.982413125e+01 2.911450607e+01 9.603931393e+01 0.58 2.781531862e+01 2.703374468e+01 9.034444437e+01 0.60 2.590516854e+01 2.506057161e+01 8.494689482e+01 0.62 2.408957011e+01 2.319009087e+01 7.983222462e+01 0.64 2.236455759e+01 2.141761202e+01 7.498665764e+01 0.66 2.072630642e+01 1.973864204e+01 7.039705298e+01 0.68 1.917112931e+01 1.814887751e+01 6.605087695e+01 0.70 1.769547234e+01 1.664419699e+01 6.193617616e+01 0.72 1.629591116e+01 1.522065381e+01 5.804155182e+01 0.74 1.496914718e+01 1.387446902e+01 5.435613508e+01 0.76 1.371200386e+01 1.260202469e+01 5.086956343e+01 0.78 1.252142303e+01 1.139985737e+01 4.757195817e+01 0.80 1.139446128e+01 1.026465193e+01 4.445390272e+01 0.82 1.032828644e+01 9.193235523e+00 4.150642200e+01 0.84 9.320174051e+00 8.182571815e+00 3.872096257e+01 0.86 8.367504022e+00 7.229755476e+00 3.608937367e+01 0.88 7.467757231e+00 6.332006838e+00 3.360388915e+01 0.90 6.618512284e+00 5.486666779e+00 3.125711005e+01 0.92 5.817442308e+00 4.691191808e+00 2.904198801e+01 0.94 5.062311824e+00 3.943149334e+00 2.695180938e+01 0.96 4.350973692e+00 3.240213128e+00 2.498018004e+01 0.98 3.681366134e+00 2.580158955e+00 2.312101085e+01 1.00 3.051509826e+00 1.960860382e+00 2.136850375e+01 1.02 2.459505059e+00 1.380284749e+00 1.971713846e+01 1.04 1.903528984e+00 8.364892966e-01 1.816165976e+01 1.06 1.381832924e+00 3.276174507e-01 1.669706536e+01 1.08 8.927397550e-01 -1.481047516e-01 1.531859425e+01 1.10 4.346413673e-01 -5.923720908e-01 1.402171560e+01 1.12 5.996191862e-03 -1.006803459e+00 1.280211815e+01 1.14 -3.946731995e-01 -1.392945025e+00 1.165570005e+01 1.16 -7.687824241e-01 -1.752273266e+00 1.057855920e+01 1.18 -1.117687549e+00 -2.086197892e+00 9.566983932e+00 1.20 -1.442687283e+00 -2.396064637e+00 8.617444214e+00 1.22 -1.745025102e+00 -2.683157949e+00 7.726583172e+00 1.24 -2.025891306e+00 -2.948703568e+00 6.891209035e+00 1.26 -2.286425009e+00 -3.193871000e+00 6.108287433e+00 1.28 -2.527716068e+00 -3.419775886e+00 5.374934053e+00 1.30 -2.750806938e+00 -3.627482287e+00 4.688407618e+00 1.32 -2.956694479e+00 -3.818004858e+00 4.046103208e+00 1.34 -3.146331684e+00 -3.992310948e+00 3.445545881e+00 1.36 -3.320629352e+00 -4.151322603e+00 2.884384603e+00 1.38 -3.480457701e+00 -4.295918490e+00 2.360386456e+00 1.40 -3.626647918e+00 -4.426935742e+00 1.871431125e+00 1.42 -3.759993646e+00 -4.545171717e+00 1.415505660e+00 1.44 -3.881252412e+00 -4.651385693e+00 9.906994854e-01 1.46 -3.991146999e+00 -4.746300485e+00 5.951996684e-01 1.48 -4.090366752e+00 -4.830603989e+00 2.272864133e-01 1.50 -4.179568824e+00 -4.904950662e+00 -1.146712040e-01 1.52 -4.259379371e+00 -4.969962939e+00 -4.322192803e-01 1.54 -4.330394670e+00 -5.026232581e+00 -7.268229124e-01 1.56 -4.393182197e+00 -5.074321964e+00 -9.998698185e-01 1.58 -4.448281620e+00 -5.114765309e+00 -1.252673759e+00 1.60 -4.496205751e+00 -5.148069851e+00 -1.486477762e+00 1.62 -4.537441426e+00 -5.174716958e+00 -1.702457165e+00 1.64 -4.572450314e+00 -5.195163188e+00 -1.901722469e+00 1.66 -4.601669679e+00 -5.209841297e+00 -2.085322038e+00 1.68 -4.625513066e+00 -5.219161191e+00 -2.254244621e+00 1.70 -4.644370925e+00 -5.223510834e+00 -2.409421736e+00 1.72 -4.658611173e+00 -5.223257100e+00 -2.551729897e+00 1.74 -4.668579696e+00 -5.218746579e+00 -2.681992723e+00 1.76 -4.674600785e+00 -5.210306334e+00 -2.800982924e+00 1.78 -4.676977522e+00 -5.198244616e+00 -2.909424191e+00 1.80 -4.675992118e+00 -5.182851529e+00 -3.007992984e+00 1.82 -4.671906195e+00 -5.164399653e+00 -3.097320268e+00 1.84 -4.664961053e+00 -5.143144626e+00 -3.177993175e+00 1.86 -4.655377907e+00 -5.119325684e+00 -3.250556649e+00 1.88 -4.643358115e+00 -5.093166158e+00 -3.315515062e+00 1.90 -4.629083439e+00 -5.064873939e+00 -3.373333834e+00 1.92 -4.612716321e+00 -5.034641907e+00 -3.424441070e+00 1.94 -4.594400238e+00 -5.002648325e+00 -3.469229239e+00 1.96 -4.574260135e+00 -4.969057210e+00 -3.508056896e+00 1.98 -4.552402974e+00 -4.934018672e+00 -3.541250488e+00 2.00 -4.528918420e+00 -4.897669243e+00 -3.569106235e+00 2.02 -4.503879691e+00 -4.860132188e+00 -3.591892140e+00 2.04 -4.477344568e+00 -4.821517812e+00 -3.609850124e+00 2.06 -4.449356596e+00 -4.781923770e+00 -3.623198336e+00 2.08 -4.419946445e+00 -4.741435391e+00 -3.632133665e+00 2.10 -4.389133435e+00 -4.700126026e+00 -3.636834470e+00 2.12 -4.356927189e+00 -4.658057430e+00 -3.637463570e+00 2.14 -4.323329395e+00 -4.615280199e+00 -3.634171473e+00 2.16 -4.288335634e+00 -4.571834264e+00 -3.627099829e+00 2.18 -4.251937273e+00 -4.527749469e+00 -3.616385035e+00 2.20 -4.214123391e+00 -4.483046237e+00 -3.602161869e+00 2.22 -4.174882755e+00 -4.437736345e+00 -3.584566997e+00 2.24 -4.134205853e+00 -4.391823809e+00 -3.563742164e+00 2.26 -4.092086983e+00 -4.345305894e+00 -3.539836844e+00 2.28 -4.048526398e+00 -4.298174244e+00 -3.513010150e+00 2.30 -4.003532459e+00 -4.250416142e+00 -3.483431849e+00 2.32 -3.957123706e+00 -4.202015867e+00 -3.451282389e+00 2.34 -3.909330727e+00 -4.152956150e+00 -3.416751919e+00 2.36 -3.860197640e+00 -4.103219689e+00 -3.380038403e+00 2.38 -3.809783043e+00 -4.052790696e+00 -3.341344992e+00 2.40 -3.758160259e+00 -4.001656419e+00 -3.300876893e+00 2.42 -3.705416803e+00 -3.949808614e+00 -3.258838000e+00 2.44 -3.651653052e+00 -3.897244876e+00 -3.215427577e+00 2.46 -3.596980195e+00 -3.843969823e+00 -3.170837224e+00 2.48 -3.541517608e+00 -3.789996034e+00 -3.125248329e+00 2.50 -3.485389880e+00 -3.735344738e+00 -3.078830142e+00 2.52 -3.428723706e+00 -3.680046185e+00 -3.031738519e+00 2.54 -3.371644895e+00 -3.624139710e+00 -2.984115342e+00 2.56 -3.314275675e+00 -3.567673460e+00 -2.936088536e+00 2.58 -3.256732456e+00 -3.510703809e+00 -2.887772591e+00 2.60 -3.199124118e+00 -3.453294491e+00 -2.839269455e+00 2.62 -3.141550865e+00 -3.395515480e+00 -2.790669669e+00 2.64 -3.084103615e+00 -3.337441697e+00 -2.742053617e+00 2.66 -3.026863857e+00 -3.279151577e+00 -2.693492779e+00 2.68 -2.969903883e+00 -3.220725599e+00 -2.645050923e+00 2.70 -2.913287308e+00 -3.162244811e+00 -2.596785168e+00 2.72 -2.857069762e+00 -3.103789448e+00 -2.548746897e+00 2.74 -2.801299672e+00 -3.045437664e+00 -2.500982514e+00 2.76 -2.746019071e+00 -2.987264448e+00 -2.453534062e+00 2.78 -2.691264357e+00 -2.929340738e+00 -2.406439709e+00 2.80 -2.637067003e+00 -2.871732753e+00 -2.359734137e+00 2.82 -2.583454168e+00 -2.814501540e+00 -2.313448849e+00 2.84 -2.530449220e+00 -2.757702738e+00 -2.267612429e+00 2.86 -2.478072180e+00 -2.701386521e+00 -2.222250748e+00 2.88 -2.426340088e+00 -2.645597709e+00 -2.177387151e+00 2.90 -2.375267298e+00 -2.590375994e+00 -2.133042623e+00 2.92 -2.324865735e+00 -2.535756267e+00 -2.089235937e+00 2.94 -2.275145099e+00 -2.481769004e+00 -2.045983795e+00 2.96 -2.226113044e+00 -2.428440671e+00 -2.003300959e+00 2.98 -2.177775329e+00 -2.375794139e+00 -1.961200376e+00 3.00 -2.130135956e+00 -2.323849079e+00 -1.919693289e+00 3.02 -2.083197284e+00 -2.272622327e+00 -1.878789351e+00 3.04 -2.036960142e+00 -2.222128209e+00 -1.838496730e+00 3.06 -1.991423930e+00 -2.172378821e+00 -1.798822205e+00 3.08 -1.946586710e+00 -2.123384274e+00 -1.759771257e+00 3.10 -1.902445299e+00 -2.075152896e+00 -1.721348162e+00 3.12 -1.858995360e+00 -2.027691406e+00 -1.683556071e+00 3.14 -1.816231478e+00 -1.981005051e+00 -1.646397086e+00 3.16 -1.774147253e+00 -1.935097735e+00 -1.609872340e+00 3.18 -1.732735382e+00 -1.889972123e+00 -1.573982061e+00 3.20 -1.691987738e+00 -1.845629732e+00 -1.538725643e+00 3.22 -1.651895461e+00 -1.802071014e+00 -1.504101701e+00 3.24 -1.612449043e+00 -1.759295435e+00 -1.470108140e+00 3.26 -1.573638417e+00 -1.717301541e+00 -1.436742199e+00 3.28 -1.535453049e+00 -1.676087028e+00 -1.404000513e+00 3.30 -1.497882038e+00 -1.635648799e+00 -1.371879155e+00 3.32 -1.460914214e+00 -1.595983026e+00 -1.340373687e+00 3.34 -1.424538250e+00 -1.557085201e+00 -1.309479199e+00 3.36 -1.388742772e+00 -1.518950191e+00 -1.279190354e+00 3.38 -1.353516483e+00 -1.481572287e+00 -1.249501424e+00 3.40 -1.318848296e+00 -1.444945245e+00 -1.220406328e+00 3.42 -1.284727464e+00 -1.409062338e+00 -1.191898664e+00 3.44 -1.251143738e+00 -1.373916392e+00 -1.163971742e+00 3.46 -1.218087513e+00 -1.339499826e+00 -1.136618613e+00 3.48 -1.185549998e+00 -1.305804691e+00 -1.109832099e+00 3.50 -1.153523378e+00 -1.272822701e+00 -1.083604818e+00 3.52 -1.122000997e+00 -1.240545270e+00 -1.057929209e+00 3.54 -1.090977520e+00 -1.208963542e+00 -1.032797553e+00 3.56 -1.060449113e+00 -1.178068419e+00 -1.008201998e+00 3.58 -1.030413597e+00 -1.147850587e+00 -9.841345781e-01 3.60 -1.000870596e+00 -1.118300548e+00 -9.605872299e-01 3.62 -9.718216569e-01 -1.089408638e+00 -9.375518131e-01 3.64 -9.432703416e-01 -1.061165052e+00 -9.150201255e-01 3.66 -9.152222762e-01 -1.033559868e+00 -8.929839186e-01 3.68 -8.876851539e-01 -1.006583063e+00 -8.714349114e-01 3.70 -8.606686805e-01 -9.802245357e-01 -8.503648039e-01 3.72 -8.341844556e-01 -9.544741218e-01 -8.297652893e-01 3.74 -8.082457816e-01 -9.293216114e-01 -8.096280654e-01 3.76 -7.828673922e-01 -9.047567648e-01 -7.899448446e-01 3.78 -7.580650933e-01 -8.807693266e-01 -7.707073646e-01 3.80 -7.338553077e-01 -8.573490395e-01 -7.519073962e-01 3.82 -7.102545171e-01 -8.344856567e-01 -7.335367525e-01 3.84 -6.872786023e-01 -8.121689538e-01 -7.155872959e-01 3.86 -6.649420891e-01 -7.903887397e-01 -6.980509454e-01 3.88 -6.432573266e-01 -7.691348665e-01 -6.809196827e-01 3.90 -6.222336449e-01 -7.483972393e-01 -6.641855582e-01 3.92 -6.018765581e-01 -7.281658243e-01 -6.478406964e-01 3.94 -5.821871000e-01 -7.084306576e-01 -6.318773004e-01 3.96 -5.631613760e-01 -6.891818518e-01 -6.162876564e-01 3.98 -5.447904103e-01 -6.704096031e-01 -6.010641377e-01 4.00 -5.270603295e-01 -6.521041976e-01 -5.861992082e-01 4.02 -5.099528841e-01 -6.342560170e-01 -5.716854255e-01 4.04 -4.934462603e-01 -6.168555435e-01 -5.575154435e-01 4.06 -4.775160947e-01 -5.998933648e-01 -5.436820151e-01 4.08 -4.621365754e-01 -5.833601782e-01 -5.301779944e-01 4.10 -4.472815149e-01 -5.672467944e-01 -5.169963383e-01 4.12 -4.329252871e-01 -5.515441410e-01 -5.041301080e-01 4.14 -4.190435584e-01 -5.362432658e-01 -4.915724707e-01 4.16 -4.056137734e-01 -5.213353388e-01 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