# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--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 C C C Pd Pd Pd 0.02 8.896287171e+02 1.143643242e+03 7.208659278e+03 0.04 8.240681220e+02 1.258168726e+03 6.755899016e+03 0.06 7.628903736e+02 1.347033110e+03 6.330843052e+03 0.08 7.058142735e+02 1.413577986e+03 5.931830668e+03 0.10 6.525767129e+02 1.460774244e+03 5.557298970e+03 0.12 6.029315028e+02 1.491260362e+03 5.205777221e+03 0.14 5.566482770e+02 1.507376930e+03 4.875881490e+03 0.16 5.135114625e+02 1.511197763e+03 4.566309609e+03 0.18 4.733193147e+02 1.504557931e+03 4.275836417e+03 0.20 4.358830130e+02 1.489078966e+03 4.003309283e+03 0.22 4.010258138e+02 1.466191544e+03 3.747643878e+03 0.24 3.685822577e+02 1.437155862e+03 3.507820191e+03 0.26 3.383974277e+02 1.403079929e+03 3.282878781e+03 0.28 3.103262561e+02 1.364935990e+03 3.071917236e+03 0.30 2.842328768e+02 1.323575248e+03 2.874086837e+03 0.32 2.599900199e+02 1.279741058e+03 2.688589419e+03 0.34 2.374784482e+02 1.234080746e+03 2.514674408e+03 0.36 2.165864299e+02 1.187156194e+03 2.351636033e+03 0.38 1.972092492e+02 1.139453310e+03 2.198810691e+03 0.40 1.792487489e+02 1.091390503e+03 2.055574478e+03 0.42 1.626129054e+02 1.043326266e+03 1.921340847e+03 0.44 1.472154335e+02 9.955659602e+02 1.795558415e+03 0.46 1.329754183e+02 9.483678745e+02 1.677708886e+03 0.48 1.198169735e+02 9.019486570e+02 1.567305106e+03 0.50 1.076689242e+02 8.564881657e+02 1.463889217e+03 0.52 9.646451185e+01 8.121338098e+02 1.367030933e+03 0.54 8.614112019e+01 7.690044332e+02 1.276325904e+03 0.56 7.664002148e+01 7.271937875e+02 1.191394184e+03 0.58 6.790614022e+01 6.867736395e+02 1.111878779e+03 0.60 5.988783408e+01 6.477965496e+02 1.037444293e+03 0.62 5.253669032e+01 6.102983555e+02 9.677756385e+02 0.64 4.580733658e+01 5.743003928e+02 9.025768314e+02 0.66 3.965726490e+01 5.398114771e+02 8.415698547e+02 0.68 3.404666786e+01 5.068296734e+02 7.844935872e+02 0.70 2.893828566e+01 4.753438735e+02 7.311027958e+02 0.72 2.429726324e+01 4.453352003e+02 6.811671871e+02 0.74 2.009101633e+01 4.167782561e+02 6.344705142e+02 0.76 1.628910531e+01 3.896422310e+02 5.908097362e+02 0.78 1.286311596e+01 3.638918835e+02 5.499942276e+02 0.80 9.786545914e+00 3.394884081e+02 5.118450333e+02 0.82 7.034695672e+00 3.163901985e+02 4.761941683e+02 0.84 4.584562976e+00 2.945535186e+02 4.428839586e+02 0.86 2.414739166e+00 2.739330899e+02 4.117664205e+02 0.88 5.053060939e-01 2.544826026e+02 3.827026774e+02 0.90 -1.162267974e+00 2.361551600e+02 3.555624102e+02 0.92 -2.605235178e+00 2.189036614e+02 3.302233414e+02 0.94 -3.839679392e+00 2.026811309e+02 3.065707487e+02 0.96 -4.880633905e+00 1.874409971e+02 2.844970079e+02 0.98 -5.742207240e+00 1.731373295e+02 2.639011635e+02 1.00 -6.437718678e+00 1.597250359e+02 2.446885238e+02 1.02 -6.979844617e+00 1.471600257e+02 2.267702810e+02 1.04 -7.380776107e+00 1.353993425e+02 2.100631535e+02 1.06 -7.652386706e+00 1.244012697e+02 1.944890497e+02 1.08 -7.806408058e+00 1.141254128e+02 1.799747520e+02 1.10 -7.854608268e+00 1.045327603e+02 1.664516193e+02 1.12 -7.808965229e+00 9.558572692e+01 1.538553078e+02 1.14 -7.681823621e+00 8.724818134e+01 1.421255082e+02 1.16 -7.486020755e+00 7.948545963e+01 1.312056988e+02 1.18 -7.234963131e+00 7.226436755e+01 1.210429136e+02 1.20 -6.942633516e+00 6.555317270e+01 1.115875240e+02 1.22 -6.623508357e+00 5.932158829e+01 1.027930337e+02 1.24 -6.292368649e+00 5.354074981e+01 9.461588647e+01 1.26 -5.963994893e+00 4.818318595e+01 8.701528464e+01 1.28 -5.652748793e+00 4.322278474e+01 7.995301946e+01 1.30 -5.372060365e+00 3.863475580e+01 7.339331108e+01 1.32 -5.133857132e+00 3.439558980e+01 6.730265852e+01 1.34 -4.947988893e+00 3.048301556e+01 6.164969862e+01 1.36 -4.821713076e+00 2.687595562e+01 5.640507361e+01 1.38 -4.759308008e+00 2.355448085e+01 5.154130669e+01 1.40 -4.761872110e+00 2.049976437e+01 4.703268521e+01 1.42 -4.827346120e+00 1.769403554e+01 4.285515089e+01 1.44 -4.950766219e+00 1.512053399e+01 3.898619684e+01 1.46 -5.124723988e+00 1.276346430e+01 3.540477080e+01 1.48 -5.339981210e+00 1.060795136e+01 3.209118427e+01 1.50 -5.586169281e+00 8.639996712e+00 2.902702725e+01 1.52 -5.852497610e+00 6.846435983e+00 2.619508818e+01 1.54 -6.128402570e+00 5.214897578e+00 2.357927881e+01 1.56 -6.404085343e+00 3.733762647e+00 2.116456361e+01 1.58 -6.670908649e+00 2.392126451e+00 1.893689365e+01 1.60 -6.921644038e+00 1.179761136e+00 1.688314439e+01 1.62 -7.150579549e+00 8.707993374e-02 1.499105744e+01 1.64 -7.353509901e+00 -8.948971967e-01 1.324918583e+01 1.66 -7.527637734e+00 -1.774576509e+00 1.164684269e+01 1.68 -7.671415522e+00 -2.559822004e+00 1.017405313e+01 1.70 -7.784355082e+00 -3.257985581e+00 8.821508989e+00 1.72 -7.866826761e+00 -3.875935853e+00 7.580526563e+00 1.74 -7.919864694e+00 -4.420085637e+00 6.443006791e+00 1.76 -7.944989065e+00 -4.896418180e+00 5.401398008e+00 1.78 -7.944051516e+00 -5.310512146e+00 4.448660982e+00 1.80 -7.919106218e+00 -5.667565393e+00 3.578236133e+00 1.82 -7.872306404e+00 -5.972417607e+00 2.784012785e+00 1.84 -7.805824485e+00 -6.229571792e+00 2.060300341e+00 1.86 -7.721792872e+00 -6.443214690e+00 1.401801252e+00 1.88 -7.622262251e+00 -6.617236144e+00 8.035856630e-01 1.90 -7.509174010e+00 -6.755247448e+00 2.610676519e-01 1.92 -7.384343777e+00 -6.860598726e+00 -2.300170662e-01 1.94 -7.249453352e+00 -6.936395372e+00 -6.736320395e-01 1.96 -7.106048787e+00 -6.985513584e+00 -1.073459686e+00 1.98 -6.955542729e+00 -7.010615045e+00 -1.432919681e+00 2.00 -6.799219608e+00 -7.014160768e+00 -1.755186214e+00 2.02 -6.638242535e+00 -6.998424152e+00 -2.043204174e+00 2.04 -6.473661124e+00 -6.965503293e+00 -2.299704350e+00 2.06 -6.306419659e+00 -6.917332565e+00 -2.527217691e+00 2.08 -6.137365227e+00 -6.855693524e+00 -2.728088712e+00 2.10 -5.967255573e+00 -6.782225163e+00 -2.904488072e+00 2.12 -5.796766554e+00 -6.698433553e+00 -3.058424411e+00 2.14 -5.626499104e+00 -6.605704784e+00 -3.191755469e+00 2.16 -5.456985708e+00 -6.505392949e+00 -3.306198539e+00 2.18 -5.288696380e+00 -6.398803254e+00 -3.403340310e+00 2.20 -5.122044178e+00 -6.287107717e+00 -3.484646123e+00 2.22 -4.957390270e+00 -6.171353665e+00 -3.551468670e+00 2.24 -4.795048605e+00 -6.052475267e+00 -3.605056196e+00 2.26 -4.635290202e+00 -5.931304036e+00 -3.646560195e+00 2.28 -4.478347096e+00 -5.808578395e+00 -3.677042650e+00 2.30 -4.324415967e+00 -5.684952388e+00 -3.697482833e+00 2.32 -4.173661475e+00 -5.561003606e+00 -3.708783674e+00 2.34 -4.026219325e+00 -5.437240394e+00 -3.711777728e+00 2.36 -3.882199084e+00 -5.314108409e+00 -3.707232747e+00 2.38 -3.741686762e+00 -5.191996571e+00 -3.695856870e+00 2.40 -3.604747186e+00 -5.071242471e+00 -3.678303444e+00 2.42 -3.471426171e+00 -4.952137275e+00 -3.655175482e+00 2.44 -3.341752517e+00 -4.834930176e+00 -3.627029778e+00 2.46 -3.215739827e+00 -4.719832423e+00 -3.594380682e+00 2.48 -3.093388178e+00 -4.607020968e+00 -3.557703546e+00 2.50 -2.974685646e+00 -4.496641773e+00 -3.517437865e+00 2.52 -2.859609698e+00 -4.388812790e+00 -3.473990115e+00 2.54 -2.748128460e+00 -4.283626654e+00 -3.427736314e+00 2.56 -2.640201878e+00 -4.181153119e+00 -3.379024326e+00 2.58 -2.535782772e+00 -4.081441246e+00 -3.328175919e+00 2.60 -2.434817792e+00 -3.984521380e+00 -3.275488612e+00 2.62 -2.337248292e+00 -3.890406921e+00 -3.221237325e+00 2.64 -2.243011117e+00 -3.799095932e+00 -3.165675859e+00 2.66 -2.152039321e+00 -3.710572569e+00 -3.109038228e+00 2.68 -2.064262813e+00 -3.624808385e+00 -3.051539873e+00 2.70 -1.979608943e+00 -3.541763492e+00 -2.993378765e+00 2.72 -1.898003027e+00 -3.461387618e+00 -2.934736435e+00 2.74 -1.819368822e+00 -3.383621068e+00 -2.875778929e+00 2.76 -1.743628952e+00 -3.308395596e+00 -2.816657718e+00 2.78 -1.670705291e+00 -3.235635208e+00 -2.757510567e+00 2.80 -1.600519300e+00 -3.165256911e+00 -2.698462367e+00 2.82 -1.532992335e+00 -3.097171413e+00 -2.639625950e+00 2.84 -1.468045911e+00 -3.031283797e+00 -2.581102876e+00 2.86 -1.405601950e+00 -2.967494172e+00 -2.522984195e+00 2.88 -1.345582979e+00 -2.905698319e+00 -2.465351195e+00 2.90 -1.287912327e+00 -2.845788341e+00 -2.408276118e+00 2.92 -1.232514278e+00 -2.787653331e+00 -2.351822855e+00 2.94 -1.179314213e+00 -2.731180061e+00 -2.296047602e+00 2.96 -1.128238732e+00 -2.676253715e+00 -2.240999494e+00 2.98 -1.079215756e+00 -2.622758647e+00 -2.186721196e+00 3.00 -1.032174613e+00 -2.570579208e+00 -2.133249462e+00 3.02 -9.870461111e-01 -2.519600600e+00 -2.080615650e+00 3.04 -9.437625987e-01 -2.469709793e+00 -2.028846209e+00 3.06 -9.022580110e-01 -2.420796481e+00 -1.977963118e+00 3.08 -8.624679078e-01 -2.372754066e+00 -1.927984302e+00 3.10 -8.243295009e-01 -2.325480674e+00 -1.878924001e+00 3.12 -7.877816733e-01 -2.278880168e+00 -1.830793116e+00 3.14 -7.527649905e-01 -2.232863148e+00 -1.783599525e+00 3.16 -7.192217054e-01 -2.187347900e+00 -1.737348371e+00 3.18 -6.870957564e-01 -2.142261282e+00 -1.692042324e+00 3.20 -6.563327613e-01 -2.097539504e+00 -1.647681821e+00 3.22 -6.268800053e-01 -2.053128771e+00 -1.604265293e+00 3.24 -5.986864256e-01 -2.008985770e+00 -1.561789361e+00 3.26 -5.717025922e-01 -1.965077971e+00 -1.520249027e+00 3.28 -5.458806851e-01 -1.921383710e+00 -1.479637844e+00 3.30 -5.211744695e-01 -1.877892061e+00 -1.439948070e+00 3.32 -4.975392681e-01 -1.834602472e+00 -1.401170818e+00 3.34 -4.749319317e-01 -1.791524187e+00 -1.363296182e+00 3.36 -4.533108079e-01 -1.748675447e+00 -1.326313362e+00 3.38 -4.326357085e-01 -1.706082511e+00 -1.290210775e+00 3.40 -4.128678762e-01 -1.663778518e+00 -1.254976158e+00 3.42 -3.939699498e-01 -1.621802226e+00 -1.220596658e+00 3.44 -3.759059288e-01 -1.580196677e+00 -1.187058920e+00 3.46 -3.586411382e-01 -1.539007828e+00 -1.154349166e+00 3.48 -3.421421920e-01 -1.498283191e+00 -1.122453264e+00 3.50 -3.263769577e-01 -1.458070534e+00 -1.091356793e+00 3.52 -3.113145194e-01 -1.418416664e+00 -1.061045103e+00 3.54 -2.969251424e-01 -1.379366349e+00 -1.031503371e+00 3.56 -2.831802368e-01 -1.340961378e+00 -1.002716645e+00 3.58 -2.700523226e-01 -1.303239802e+00 -9.746698900e-01 3.60 -2.575149937e-01 -1.266235345e+00 -9.473480309e-01 3.62 -2.455428842e-01 -1.229976995e+00 -9.207359846e-01 3.64 -2.341116332e-01 -1.194488781e+00 -8.948186945e-01 3.66 -2.231978519e-01 -1.159789698e+00 -8.695811591e-01 3.68 -2.127790904e-01 -1.125893787e+00 -8.450084584e-01 3.70 -2.028338053e-01 -1.092810342e+00 -8.210857768e-01 3.72 -1.933413280e-01 -1.060544208e+00 -7.977984245e-01 3.74 -1.842818337e-01 -1.029096166e+00 -7.751318553e-01 3.76 -1.756363116e-01 -9.984633657e-01 -7.530716833e-01 3.78 -1.673865347e-01 -9.686397845e-01 -7.316036968e-01 3.80 -1.595150320e-01 -9.396167000e-01 -7.107138712e-01 3.82 -1.520050596e-01 -9.113831466e-01 -6.903883793e-01 3.84 -1.448405743e-01 -8.839263492e-01 -6.706136009e-01 3.86 -1.380062068e-01 -8.572321200e-01 -6.513761306e-01 3.88 -1.314872362e-01 -8.312852119e-01 -6.326627844e-01 3.90 -1.252695651e-01 -8.060696252e-01 -6.144606054e-01 3.92 -1.193396956e-01 -7.815688650e-01 -5.967568679e-01 3.94 -1.136847059e-01 -7.577661536e-01 -5.795390810e-01 3.96 -1.082922275e-01 -7.346445999e-01 -5.627949915e-01 3.98 -1.031504239e-01 -7.121873305e-01 -5.465125853e-01 4.00 -9.824796900e-02 -6.903775890e-01 -5.306800888e-01 4.02 -9.357402673e-02 -6.691988091e-01 -5.152859694e-01 4.04 -8.911823155e-02 -6.486346653e-01 -5.003189354e-01 4.06 -8.487066926e-02 -6.286691080e-01 -4.857679352e-01 4.08 -8.082185867e-02 -6.092863865e-01 -4.716221568e-01 4.10 -7.696273390e-02 -5.904710622e-01 -4.578710257e-01 4.12 -7.328462730e-02 -5.722080163e-01 -4.445042036e-01 4.14 -6.977925299e-02 -5.544824526e-01 -4.315115859e-01 4.16 -6.643869103e-02 -5.372798985e-01 -4.188832994e-01 4.18 -6.325537215e-02 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