# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Choudhary-K-Liang-T-Chernatynskiy-A-et-al--Al-O # implementation = 2015--Choudhary-K--Al-O--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 Al Al Al O O O 0.02 2.202630374e+02 1.652471355e+03 3.813547213e+03 0.04 2.105584663e+02 1.518830032e+03 3.406226918e+03 0.06 2.012573872e+02 1.395925553e+03 3.041358310e+03 0.08 1.923436113e+02 1.282896891e+03 2.714579546e+03 0.10 1.838015840e+02 1.178952036e+03 2.421973150e+03 0.12 1.756163607e+02 1.083362465e+03 2.160020976e+03 0.14 1.677735829e+02 9.954580511e+02 1.925563727e+03 0.16 1.602594559e+02 9.146223848e+02 1.715764553e+03 0.18 1.530607269e+02 8.402884687e+02 1.528076341e+03 0.20 1.461646643e+02 7.719347567e+02 1.360212300e+03 0.22 1.395590373e+02 7.090815112e+02 1.210119533e+03 0.24 1.332320965e+02 6.512874520e+02 1.075955267e+03 0.26 1.271725557e+02 5.981466745e+02 9.560655015e+02 0.28 1.213695735e+02 5.492858139e+02 8.489658121e+02 0.30 1.158127365e+02 5.043614371e+02 7.533240953e+02 0.32 1.104920423e+02 4.630576439e+02 6.679450642e+02 0.34 1.053978839e+02 4.250838601e+02 5.917563140e+02 0.36 1.005210343e+02 3.901728076e+02 5.237957984e+02 0.38 9.585263169e+01 3.580786373e+02 4.632005764e+02 0.40 9.138416528e+01 3.285752112e+02 4.091967001e+02 0.42 8.710746172e+01 3.014545227e+02 3.610901284e+02 0.44 8.301467199e+01 2.765252434e+02 3.182585621e+02 0.46 7.909825875e+01 2.536113862e+02 2.801441092e+02 0.48 7.535098422e+01 2.325510755e+02 2.462466941e+02 0.50 7.176589855e+01 2.131954162e+02 2.161181374e+02 0.52 6.833632858e+01 1.954074534e+02 1.893568369e+02 0.54 6.505586706e+01 1.790612149e+02 1.656029899e+02 0.56 6.191836231e+01 1.640408315e+02 1.445343021e+02 0.58 5.891790819e+01 1.502397264e+02 1.258621329e+02 0.60 5.604883457e+01 1.375598708e+02 1.093280338e+02 0.62 5.330569808e+01 1.259110989e+02 9.470063922e+01 0.64 5.068327325e+01 1.152104768e+02 8.177287535e+01 0.66 4.817654400e+01 1.053817238e+02 7.035945297e+01 0.68 4.578069540e+01 9.635467812e+01 6.029461690e+01 0.70 4.349110586e+01 8.806480712e+01 5.143012534e+01 0.72 4.130333949e+01 8.045275557e+01 4.363343593e+01 0.74 3.921313885e+01 7.346393077e+01 3.678607746e+01 0.76 3.721641793e+01 6.704812076e+01 3.078218843e+01 0.78 3.530925544e+01 6.115914306e+01 2.552720548e+01 0.80 3.348788830e+01 5.575452168e+01 2.093668636e+01 0.82 3.174870545e+01 5.079518990e+01 1.693525388e+01 0.84 3.008824183e+01 4.624521699e+01 1.345564841e+01 0.86 2.850317269e+01 4.207155673e+01 1.043787786e+01 0.88 2.699030798e+01 3.824381617e+01 7.828455332e+00 0.90 2.554658710e+01 3.473404286e+01 5.579715301e+00 0.92 2.416907377e+01 3.151652919e+01 3.649200489e+00 0.94 2.285495110e+01 2.856763237e+01 1.999112087e+00 0.96 2.160151689e+01 2.586560884e+01 5.958168972e-01 0.98 2.040617909e+01 2.339046202e+01 -5.905944287e-01 1.00 1.926645144e+01 2.112380214e+01 -1.586703309e+00 1.02 1.817994924e+01 1.904871744e+01 -2.416117990e+00 1.04 1.714438539e+01 1.714965561e+01 -3.099791373e+00 1.06 1.615756646e+01 1.541231473e+01 -3.656305699e+00 1.08 1.521738899e+01 1.382354303e+01 -4.102127505e+00 1.10 1.432183590e+01 1.237124659e+01 -4.451835898e+00 1.12 1.346897307e+01 1.104430450e+01 -4.718326905e+00 1.14 1.265694602e+01 9.832490809e+00 -4.912996362e+00 1.16 1.188397675e+01 8.726402703e+00 -5.045903553e+00 1.18 1.114836066e+01 7.717394488e+00 -5.125917599e+00 1.20 1.044846365e+01 6.797516825e+00 -5.160848364e+00 1.22 9.782719280e+00 5.959460858e+00 -5.157563505e+00 1.24 9.149626084e+00 5.196506810e+00 -5.122093080e+00 1.26 8.547744941e+00 4.502476712e+00 -5.059723026e+00 1.28 7.975696591e+00 3.871690906e+00 -4.975078649e+00 1.30 7.432159230e+00 3.298928051e+00 -4.872199181e+00 1.32 6.915866204e+00 2.779388326e+00 -4.754604326e+00 1.34 6.425603785e+00 2.308659587e+00 -4.625353631e+00 1.36 5.960209050e+00 1.882686237e+00 -4.487099454e+00 1.38 5.518567824e+00 1.497740590e+00 -4.342134165e+00 1.40 5.099612721e+00 1.150396533e+00 -4.192432225e+00 1.42 4.702321251e+00 8.375053039e-01 -4.039687651e+00 1.44 4.325714007e+00 5.561732036e-01 -3.885347377e+00 1.46 3.968852920e+00 3.037411015e-01 -3.730640931e+00 1.48 3.630839586e+00 7.776558295e-02 -3.576606825e+00 1.50 3.310813656e+00 -1.239983917e-01 -3.424116007e+00 1.52 3.007951294e+00 -3.036134364e-01 -3.273892687e+00 1.54 2.721463688e+00 -4.629744106e-01 -3.126532817e+00 1.56 2.450595628e+00 -6.038219122e-01 -2.982520486e+00 1.58 2.194624136e+00 -7.277546891e-01 -2.842242434e+00 1.60 1.952857152e+00 -8.362410551e-01 -2.706000911e+00 1.62 1.724632270e+00 -9.306293892e-01 -2.574025046e+00 1.64 1.509315526e+00 -1.012157793e+00 -2.446480891e+00 1.66 1.306300233e+00 -1.081962974e+00 -2.323480288e+00 1.68 1.115005863e+00 -1.141088414e+00 -2.205088683e+00 1.70 9.348769755e-01 -1.190491884e+00 -2.091332007e+00 1.72 7.653821812e-01 -1.231052353e+00 -1.970000623e+00 1.74 6.060131566e-01 -1.263576350e+00 -1.831715411e+00 1.76 4.562836913e-01 -1.288803804e+00 -1.680783406e+00 1.78 3.157287760e-01 -1.307413421e+00 -1.521481797e+00 1.80 1.839037260e-01 -1.320027635e+00 -1.357932697e+00 1.82 6.038334028e-02 -1.327217149e+00 -1.193996591e+00 1.84 -5.523890640e-02 -1.329505121e+00 -1.033185640e+00 1.86 -1.633516384e-01 -1.327371011e+00 -8.785972330e-01 1.88 -2.643263233e-01 -1.321254116e+00 -7.328674944e-01 1.90 -3.585179867e-01 -1.311556829e+00 -5.981438368e-01 1.92 -4.462658972e-01 -1.298647622e+00 -4.760751792e-01 1.94 -5.278942247e-01 -1.282863809e+00 -3.678180565e-01 1.96 -6.037126720e-01 -1.264514064e+00 -2.740565744e-01 1.98 -6.740170810e-01 -1.243880760e+00 -1.950339851e-01 2.00 -7.390900142e-01 -1.221222098e+00 -1.305935740e-01 2.02 -7.992013131e-01 -1.196774083e+00 -8.022654536e-02 2.04 -8.546086335e-01 -1.170752328e+00 -4.312466220e-02 2.06 -9.055579600e-01 -1.143353720e+00 -1.823552775e-02 2.08 -9.522840989e-01 -1.114757949e+00 -4.318568995e-03 2.10 -9.950111513e-01 -1.085128916e+00 0.000000000e+00 2.12 -1.033952967e+00 -1.054616025e+00 0.000000000e+00 2.14 -1.069313581e+00 -1.023355372e+00 0.000000000e+00 2.16 -1.101287630e+00 -9.914708377e-01 0.000000000e+00 2.18 -1.130060754e+00 -9.590750952e-01 0.000000000e+00 2.20 -1.155809979e+00 -9.262705315e-01 0.000000000e+00 2.22 -1.178704090e+00 -8.931500978e-01 0.000000000e+00 2.24 -1.198903979e+00 -8.597980905e-01 0.000000000e+00 2.26 -1.216562991e+00 -8.262908688e-01 0.000000000e+00 2.28 -1.231827241e+00 -7.926975144e-01 0.000000000e+00 2.30 -1.244835934e+00 -7.590804381e-01 0.000000000e+00 2.32 -1.255721659e+00 -7.254959373e-01 0.000000000e+00 2.34 -1.264610677e+00 -6.919947077e-01 0.000000000e+00 2.36 -1.271623199e+00 -6.586223146e-01 0.000000000e+00 2.38 -1.276873643e+00 -6.254196254e-01 0.000000000e+00 2.40 -1.280470896e+00 -5.924232065e-01 0.000000000e+00 2.42 -1.282518548e+00 -5.535507231e-01 0.000000000e+00 2.44 -1.283115128e+00 -5.043878033e-01 0.000000000e+00 2.46 -1.282354327e+00 -4.477138832e-01 0.000000000e+00 2.48 -1.280325210e+00 -3.864878500e-01 0.000000000e+00 2.50 -1.277112422e+00 -3.236682416e-01 0.000000000e+00 2.52 -1.272796383e+00 -2.620445006e-01 0.000000000e+00 2.54 -1.267453475e+00 -2.040882073e-01 0.000000000e+00 2.56 -1.261156225e+00 -1.518316723e-01 0.000000000e+00 2.58 -1.253973473e+00 -1.067793930e-01 0.000000000e+00 2.60 -1.245970543e+00 -6.985578323e-02 0.000000000e+00 2.62 -1.237209394e+00 -4.139039173e-02 0.000000000e+00 2.64 -1.227748779e+00 -2.113965741e-02 0.000000000e+00 2.66 -1.217644384e+00 -8.342220753e-03 0.000000000e+00 2.68 -1.206948972e+00 -1.803026575e-03 0.000000000e+00 2.70 -1.195712513e+00 0.000000000e+00 0.000000000e+00 2.72 -1.183982312e+00 0.000000000e+00 0.000000000e+00 2.74 -1.171803133e+00 0.000000000e+00 0.000000000e+00 2.76 -1.159217314e+00 0.000000000e+00 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0.000000000e+00 0.000000000e+00 3.52 -4.103465363e-01 0.000000000e+00 0.000000000e+00 3.54 -3.396364680e-01 0.000000000e+00 0.000000000e+00 3.56 -2.700764686e-01 0.000000000e+00 0.000000000e+00 3.58 -2.043936636e-01 0.000000000e+00 0.000000000e+00 3.60 -1.450456079e-01 0.000000000e+00 0.000000000e+00 3.62 -9.412325556e-02 0.000000000e+00 0.000000000e+00 3.64 -5.327382614e-02 0.000000000e+00 0.000000000e+00 3.66 -2.364616030e-02 0.000000000e+00 0.000000000e+00 3.68 -5.860061327e-03 0.000000000e+00 0.000000000e+00 3.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.88 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