# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--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 2022-12-14 r 19 3 17 19 19 19 17 3 17 17 3 3 0.02 -4.175428616e+00 1.946541188e+01 1.242359229e+00 9.666631983e+01 2.543774593e+00 -2.550566330e+00 0.04 -4.069308749e+00 2.003279626e+01 1.578993684e+00 9.545843810e+01 2.853070557e+00 -2.483913798e+00 0.06 -3.963325541e+00 2.058761781e+01 1.912447168e+00 9.418361946e+01 3.160430198e+00 -2.413681824e+00 0.08 -3.857645200e+00 2.112881527e+01 2.242193591e+00 9.284414613e+01 3.465436851e+00 -2.339926052e+00 0.10 -3.752437315e+00 2.165533007e+01 2.567699970e+00 9.144243254e+01 3.767667742e+00 -2.262712422e+00 0.12 -3.647874430e+00 2.216610938e+01 2.888427646e+00 8.998101812e+01 4.066694856e+00 -2.182117215e+00 0.14 -3.544131600e+00 2.266010907e+01 3.203833551e+00 8.846255955e+01 4.362085859e+00 -2.098227049e+00 0.16 -3.441385922e+00 2.313629684e+01 3.513371534e+00 8.688982271e+01 4.653405050e+00 -2.011138838e+00 0.18 -3.339816052e+00 2.359365527e+01 3.816493736e+00 8.526567405e+01 4.940214355e+00 -1.920959708e+00 0.20 -3.239601693e+00 2.403118502e+01 4.112652018e+00 8.359307186e+01 5.222074359e+00 -1.827806873e+00 0.22 -3.140923083e+00 2.444790798e+01 4.401299423e+00 8.187505712e+01 5.498545363e+00 -1.731807465e+00 0.24 -3.043960453e+00 2.484287039e+01 4.681891683e+00 8.011474419e+01 5.769188476e+00 -1.633098323e+00 0.26 -2.948893487e+00 2.521514600e+01 4.953888760e+00 7.831531148e+01 6.033566729e+00 -1.531825738e+00 0.28 -2.855900761e+00 2.556383926e+01 5.216756413e+00 7.647999192e+01 6.291246208e+00 -1.428145155e+00 0.30 -2.765159184e+00 2.588808831e+01 5.469967782e+00 7.461206357e+01 6.541797208e+00 -1.322220831e+00 0.32 -2.676843429e+00 2.618706814e+01 5.713004997e+00 7.271484029e+01 6.784795392e+00 -1.214225454e+00 0.34 -2.591125366e+00 2.645999350e+01 5.945360788e+00 7.079166253e+01 7.019822966e+00 -1.104339725e+00 0.36 -2.508173490e+00 2.670612190e+01 6.166540098e+00 6.884588837e+01 7.246469845e+00 -9.927518932e-01 0.38 -2.428152363e+00 2.692475642e+01 6.376061694e+00 6.688088469e+01 7.464334822e+00 -8.796572632e-01 0.40 -2.351222043e+00 2.711524852e+01 6.573459761e+00 6.490001865e+01 7.673026724e+00 -7.652576657e-01 0.42 -2.277537546e+00 2.727700072e+01 6.758285478e+00 6.290664928e+01 7.872165551e+00 -6.497608975e-01 0.44 -2.207248292e+00 2.740946917e+01 6.930108563e+00 6.090411919e+01 8.061383601e+00 -5.333801334e-01 0.46 -2.140497584e+00 2.751216611e+01 7.088518785e+00 5.889574635e+01 8.240326556e+00 -4.163333148e-01 0.48 -2.077422091e+00 2.758466224e+01 7.233127436e+00 5.688481576e+01 8.408654548e+00 -2.988425152e-01 0.50 -2.018151345e+00 2.762658885e+01 7.363568747e+00 5.487457096e+01 8.566043183e+00 -1.811332887e-01 0.52 -1.962807263e+00 2.763763993e+01 7.479501257e+00 5.286820530e+01 8.712184525e+00 -6.343400214e-02 0.54 -1.911503687e+00 2.761757393e+01 7.580609114e+00 5.086885272e+01 8.846788036e+00 5.402484522e-02 0.56 -1.864345937e+00 2.756621549e+01 7.666603318e+00 4.887957835e+01 8.969581472e+00 1.710113122e-01 0.58 -1.821430405e+00 2.748345680e+01 7.737222884e+00 4.690336856e+01 9.080311727e+00 2.872927153e-01 0.60 -1.782844158e+00 2.736925883e+01 7.792235941e+00 4.494312091e+01 9.178745630e+00 4.026363350e-01 0.62 -1.748664582e+00 2.722365221e+01 7.831440749e+00 4.300163389e+01 9.264670691e+00 5.168101280e-01 0.64 -1.718959055e+00 2.704673793e+01 7.854666632e+00 4.108159689e+01 9.337895796e+00 6.295834443e-01 0.66 -1.693784656e+00 2.683868763e+01 7.861774834e+00 3.918558042e+01 9.398251852e+00 7.407277494e-01 0.68 -1.673187910e+00 2.659974374e+01 7.852659284e+00 3.731602713e+01 9.445592378e+00 8.500173486e-01 0.70 -1.657204574e+00 2.633021922e+01 7.827247275e+00 3.547524362e+01 9.479794049e+00 9.572301157e-01 0.72 -1.645859473e+00 2.603049706e+01 7.785500048e+00 3.366539344e+01 9.500757183e+00 1.062148221e+00 0.74 -1.639166369e+00 2.570102947e+01 7.727413278e+00 3.188849138e+01 9.508406174e+00 1.164558861e+00 0.76 -1.637127885e+00 2.534233681e+01 7.653017465e+00 3.014639911e+01 9.502689873e+00 1.264254983e+00 0.78 -1.639735474e+00 2.495500627e+01 7.562378215e+00 2.844082235e+01 9.483581900e+00 1.361036004e+00 0.80 -1.646969436e+00 2.453969025e+01 7.455596419e+00 2.677330928e+01 9.451080907e+00 1.454708520e+00 0.82 -1.658798978e+00 2.409710452e+01 7.332808312e+00 2.514525033e+01 9.405210757e+00 1.545087002e+00 0.84 -1.675182326e+00 2.362802617e+01 7.194185416e+00 2.355787911e+01 9.346020646e+00 1.631994466e+00 0.86 -1.696066882e+00 2.313329128e+01 7.039934370e+00 2.201227432e+01 9.273585144e+00 1.715263128e+00 0.88 -1.721389425e+00 2.261379240e+01 6.870296625e+00 2.050936250e+01 9.188004152e+00 1.794735018e+00 0.90 -1.751076353e+00 2.207047583e+01 6.685548018e+00 1.904992144e+01 9.089402788e+00 1.870262563e+00 0.92 -1.785043978e+00 2.150433868e+01 6.485998221e+00 1.763458418e+01 8.977931179e+00 1.941709133e+00 0.94 -1.823198849e+00 2.091642575e+01 6.271990053e+00 1.626384340e+01 8.853764165e+00 2.008949528e+00 0.96 -1.865438125e+00 2.030782620e+01 6.043898668e+00 1.493805612e+01 8.717100926e+00 2.071870430e+00 0.98 -1.911649976e+00 1.967967009e+01 5.802130620e+00 1.365744869e+01 8.568164506e+00 2.130370793e+00 1.00 -1.961714033e+00 1.903312475e+01 5.547122796e+00 1.242212194e+01 8.407201264e+00 2.184362176e+00 1.02 -2.015501853e+00 1.836939096e+01 5.279341231e+00 1.123205649e+01 8.234480231e+00 2.233769020e+00 1.04 -2.072877432e+00 1.768969909e+01 4.999279805e+00 1.008711821e+01 8.050292386e+00 2.278528873e+00 1.06 -2.133697733e+00 1.699530505e+01 4.707458828e+00 8.987063720e+00 7.854949858e+00 2.318592539e+00 1.08 -2.197813243e+00 1.628748619e+01 4.404423514e+00 7.931546065e+00 7.648785044e+00 2.353924184e+00 1.10 -2.265068554e+00 1.556753718e+01 4.090742357e+00 6.920120358e+00 7.432149662e+00 2.384501378e+00 1.12 -2.335302953e+00 1.483676573e+01 3.767005408e+00 5.952249529e+00 7.205413738e+00 2.410315078e+00 1.14 -2.408351029e+00 1.409648844e+01 3.433822467e+00 5.027310080e+00 6.968964527e+00 2.431369566e+00 1.16 -2.484043296e+00 1.334802654e+01 3.091821188e+00 4.144597863e+00 6.723205388e+00 2.447682324e+00 1.18 -2.562206805e+00 1.259270176e+01 2.741645116e+00 3.303333839e+00 6.468554594e+00 2.459283873e+00 1.20 -2.642665773e+00 1.183183222e+01 2.383951649e+00 2.502669828e+00 6.205444119e+00 2.466217563e+00 1.22 -2.725242194e+00 1.106672838e+01 2.019409950e+00 1.741694214e+00 5.934318369e+00 2.468539323e+00 1.24 -2.809756458e+00 1.029868920e+01 1.648698808e+00 1.019437611e+00 5.655632893e+00 2.466317370e+00 1.26 -2.896027943e+00 9.528998350e+00 1.272504450e+00 3.348784850e-01 5.369853065e+00 2.459631895e+00 1.28 -2.983875604e+00 8.758920627e+00 8.915183330e-01 -3.130512819e-01 5.077452752e+00 2.448574710e+00 1.30 -3.073118548e+00 7.989698516e+00 5.064349124e-01 -9.254608547e-01 4.778912965e+00 2.433248871e+00 1.32 -3.163576578e+00 7.222548956e+00 1.179493954e-01 -1.503494945e+00 4.474720510e+00 2.413768274e+00 1.34 -3.255070735e+00 6.458660286e+00 -2.732444983e-01 -2.048328323e+00 4.165366638e+00 2.390257236e+00 1.36 -3.347423809e+00 5.699189385e+00 -6.664567651e-01 -2.561160334e+00 3.851345703e+00 2.362850039e+00 1.38 -3.440460838e+00 4.945259004e+00 -1.061003321e+00 -3.043209406e+00 3.533153836e+00 2.331690465e+00 1.40 -3.534009584e+00 4.197955282e+00 -1.456208167e+00 -3.495707546e+00 3.211287634e+00 2.296931297e+00 1.42 -3.627901000e+00 3.458325441e+00 -1.851405506e+00 -3.919894827e+00 2.886242877e+00 2.258733805e+00 1.44 -3.721969669e+00 2.727375651e+00 -2.245941795e+00 -4.317013878e+00 2.558513275e+00 2.217267198e+00 1.46 -3.816054241e+00 2.006069052e+00 -2.639177729e+00 -4.688304416e+00 2.228589246e+00 2.172708049e+00 1.48 -3.909997845e+00 1.295323933e+00 -3.030490131e+00 -5.034997843e+00 1.896956738e+00 2.125239691e+00 1.50 -4.003648490e+00 5.960120571e-01 -3.419273758e+00 -5.358311961e+00 1.564096085e+00 2.075051577e+00 1.52 -4.096859451e+00 -9.104287126e-02 -3.804942994e+00 -5.659445882e+00 1.230480911e+00 2.022338608e+00 1.54 -4.189489629e+00 -7.650665887e-01 -4.186933431e+00 -5.939575167e+00 8.965770838e-01 1.967300421e+00 1.56 -4.281403908e+00 -1.425335510e+00 -4.564703338e+00 -6.199847289e+00 5.628417075e-01 1.910140646e+00 1.58 -4.372473468e+00 -2.071177810e+00 -4.937734999e+00 -6.441377464e+00 2.297221712e-01 1.851066125e+00 1.60 -4.462576092e+00 -2.701974344e+00 -5.305535920e+00 -6.665244920e+00 -1.023447582e-01 1.790286092e+00 1.62 -4.551596431e+00 -3.317159403e+00 -5.667639915e+00 -6.872489649e+00 -4.329337949e-01 1.728011328e+00 1.64 -4.639426249e+00 -3.916221289e+00 -6.023608048e+00 -7.064109684e+00 -7.616319472e-01 1.664453279e+00 1.66 -4.725964623e+00 -4.498702714e+00 -6.373029448e+00 -7.241058915e+00 -1.088039286e+00 1.599823155e+00 1.68 -4.811118116e+00 -5.064201014e+00 -6.715521990e+00 -7.404245477e+00 -1.411769670e+00 1.534330997e+00 1.70 -4.894800912e+00 -5.612368179e+00 -7.050732843e+00 -7.554530693e+00 -1.732451435e+00 1.468184737e+00 1.72 -4.976934910e+00 -6.142910690e+00 -7.378338888e+00 -7.692728558e+00 -2.049728039e+00 1.401589236e+00 1.74 -5.057449778e+00 -6.655589183e+00 -7.698047013e+00 -7.819605754e+00 -2.363258678e+00 1.334745329e+00 1.76 -5.136282979e+00 -7.150217922e+00 -8.009594276e+00 -7.935882143e+00 -2.672718862e+00 1.267848856e+00 1.78 -5.213379745e+00 -7.626664097e+00 -8.312747952e+00 -8.042231717e+00 -2.977800959e+00 1.201089719e+00 1.80 -5.288693025e+00 -8.084846951e+00 -8.607305460e+00 -8.139283928e+00 -3.278214701e+00 1.134650949e+00 1.82 -5.362183393e+00 -8.524736723e+00 -8.893094178e+00 -8.227625374e+00 -3.573687654e+00 1.068707815e+00 1.84 -5.433818919e+00 -8.946353425e+00 -9.169971147e+00 -8.307801750e+00 -3.863965645e+00 1.003426965e+00 1.86 -5.503575014e+00 -9.349765449e+00 -9.437822666e+00 -8.380320033e+00 -4.148813140e+00 9.389656311e-01 1.88 -5.571434237e+00 -9.735087992e+00 -9.696563793e+00 -8.445650816e+00 -4.428013567e+00 8.754709085e-01 1.90 -5.637386073e+00 -1.010248132e+01 -9.946137740e+00 -8.504230740e+00 -4.701369583e+00 8.130791087e-01 1.92 -5.701426687e+00 -1.045214883e+01 -1.018651518e+01 -8.556464970e+00 -4.968703262e+00 7.519152167e-01 1.94 -5.763558651e+00 -1.078433500e+01 -1.041769348e+01 -8.602729648e+00 -5.229856215e+00 6.920924518e-01 1.96 -5.823790642e+00 -1.109932311e+01 -1.063969580e+01 -8.643374286e+00 -5.484689612e+00 6.337119459e-01 1.98 -5.882137129e+00 -1.139743280e+01 -1.085257019e+01 -8.678724054e+00 -5.733084128e+00 5.768625438e-01 2.00 -5.938618035e+00 -1.167901758e+01 -1.105638857e+01 -8.709081932e+00 -5.974939779e+00 5.216207285e-01 2.02 -5.993258389e+00 -1.194446205e+01 -1.125124560e+01 -8.734730694e+00 -6.210175669e+00 4.680506708e-01 2.04 -6.046087965e+00 -1.219417915e+01 -1.143725759e+01 -8.755934731e+00 -6.438729634e+00 4.162043999e-01 2.06 -6.097140914e+00 -1.242860724e+01 -1.161456124e+01 -8.772941680e+00 -6.660557795e+00 3.661220858e-01 2.08 -6.146455395e+00 -1.264820712e+01 -1.178331244e+01 -8.785983889e+00 -6.875634022e+00 3.178324234e-01 2.10 -6.194073205e+00 -1.285345910e+01 -1.194368489e+01 -8.795279711e+00 -7.083949312e+00 2.713531050e-01 2.12 -6.240039413e+00 -1.304485992e+01 -1.209586882e+01 -8.801034656e+00 -7.285511106e+00 2.266913660e-01 2.14 -6.284402002e+00 -1.322291989e+01 -1.224006960e+01 -8.803442422e+00 -7.480342534e+00 1.838445870e-01 2.16 -6.327211527e+00 -1.338815992e+01 -1.237650631e+01 -8.802685825e+00 -7.668481632e+00 1.428009356e-01 2.18 -6.368520777e+00 -1.354110878e+01 -1.250541036e+01 -8.798937657e+00 -7.849980506e+00 1.035400318e-01 2.20 -6.408384461e+00 -1.368230040e+01 -1.262702408e+01 -8.792361509e+00 -8.024904493e+00 6.603362182e-02 2.22 -6.446858911e+00 -1.381227138e+01 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