# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2015--Pascuet-M-I-Fernandez-J-R--Al-U # implementation = 2015--Pascuet-M-I--Al-U--LAMMPS--ipr2 # 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 U U U 0.02 1.036802263e+05 7.081506852e+05 4.715977268e+06 0.04 4.482707707e+04 2.991775670e+05 1.887389165e+06 0.06 2.632261275e+04 1.730953956e+05 1.037120257e+06 0.08 1.760538734e+04 1.146729438e+05 6.525822781e+05 0.10 1.268202658e+04 8.210618806e+04 4.433934530e+05 0.12 9.589301223e+03 6.186118778e+04 3.166679338e+05 0.14 7.504318997e+03 4.832978051e+04 2.343064035e+05 0.16 6.025887050e+03 3.880452357e+04 1.780650307e+05 0.18 4.937032035e+03 3.183270765e+04 1.382236415e+05 0.20 4.111083176e+03 2.657159335e+04 1.091836369e+05 0.22 3.469578467e+03 2.250201065e+04 8.752429742e+04 0.24 2.961574207e+03 1.928863168e+04 7.105793474e+04 0.26 2.552699875e+03 1.670646491e+04 5.833379526e+04 0.28 2.219016241e+03 1.459975886e+04 4.836104041e+04 0.30 1.943400121e+03 1.285786532e+04 4.044628531e+04 0.32 1.713324196e+03 1.140043593e+04 3.409420434e+04 0.34 1.519444608e+03 1.016801452e+04 2.894461285e+04 0.36 1.354675229e+03 9.115879055e+03 2.473150894e+04 0.38 1.213563507e+03 8.209898066e+03 2.125571148e+04 0.40 1.091859977e+03 7.423681313e+03 1.836620749e+04 0.42 9.862152514e+02 6.736582396e+03 1.594720616e+04 0.44 8.939624346e+02 6.132272102e+03 1.390899400e+04 0.46 8.129585703e+02 5.597705411e+03 1.218139178e+04 0.48 7.414673615e+02 5.122363026e+03 1.070901002e+04 0.50 6.780711767e+02 4.697686988e+03 9.447764295e+03 0.52 6.216043889e+02 4.316656904e+03 8.362293109e+03 0.54 5.711022717e+02 3.973468101e+03 7.424022959e+03 0.56 5.257614293e+02 3.663284842e+03 6.609704544e+03 0.58 4.849089490e+02 3.382049820e+03 5.900297688e+03 0.60 4.479781089e+02 3.126335592e+03 5.280113271e+03 0.62 4.144891240e+02 2.893227956e+03 4.736148410e+03 0.64 3.840337977e+02 2.680233846e+03 4.257568055e+03 0.66 3.562631815e+02 2.485207911e+03 3.835297041e+03 0.68 3.308776139e+02 2.306293749e+03 3.461697544e+03 0.70 3.076186348e+02 2.141876545e+03 3.130312360e+03 0.72 2.862623753e+02 1.990544611e+03 2.835658968e+03 0.74 2.666141419e+02 1.851058061e+03 2.573063772e+03 0.76 2.485039516e+02 1.722323096e+03 2.338527743e+03 0.78 2.317828324e+02 1.603370781e+03 2.128616833e+03 0.80 2.163197523e+02 1.493339474e+03 1.940372368e+03 0.82 2.019990533e+02 1.391460157e+03 1.771237111e+03 0.84 1.887183007e+02 1.297044151e+03 1.618471156e+03 0.86 1.763864769e+02 1.209472784e+03 1.476757277e+03 0.88 1.649224538e+02 1.128188633e+03 1.345295518e+03 0.90 1.542536997e+02 1.052688089e+03 1.223985828e+03 0.92 1.443151813e+02 9.825150125e+02 1.112514202e+03 0.94 1.350484250e+02 9.172552772e+02 1.010426171e+03 0.96 1.264007154e+02 8.565320845e+02 9.171817160e+02 0.98 1.183244069e+02 8.000019033e+02 8.321952879e+02 1.00 1.107763303e+02 7.473509424e+02 7.548645357e+02 1.02 1.037173612e+02 6.982920791e+02 6.845905223e+02 1.04 9.716957780e+01 6.525621681e+02 6.207915717e+02 1.06 9.140973769e+01 6.099196781e+02 5.629123618e+02 1.08 8.632160154e+01 5.701426101e+02 5.104295191e+02 1.10 8.175358816e+01 5.330266548e+02 4.628546484e+02 1.12 7.758789772e+01 4.983835585e+02 4.197355187e+02 1.14 7.373392226e+01 4.660396704e+02 3.806559564e+02 1.16 7.012279920e+01 4.358346442e+02 3.452348457e+02 1.18 6.670294448e+01 4.076202774e+02 3.131245444e+02 1.20 6.343639641e+01 3.812594705e+02 2.840089382e+02 1.22 6.029583421e+01 3.566252897e+02 2.576012902e+02 1.24 5.726216147e+01 3.336001230e+02 2.336420200e+02 1.26 5.432255356e+01 3.120749178e+02 2.118964826e+02 1.28 5.146889056e+01 2.919484899e+02 1.921528096e+02 1.30 4.869650849e+01 2.731268976e+02 1.742198629e+02 1.32 4.600321042e+01 2.555228727e+02 1.579252905e+02 1.34 4.338849179e+01 2.390553019e+02 1.431137201e+02 1.36 4.085293979e+01 2.236487551e+02 1.296451013e+02 1.38 3.839777384e+01 2.092330533e+02 1.173931843e+02 1.40 3.602450042e+01 1.956994029e+02 1.062441376e+02 1.42 3.373465924e+01 1.823519079e+02 9.609529403e+01 1.44 3.152964238e+01 1.691747655e+02 8.685401763e+01 1.46 2.941057098e+01 1.563762699e+02 7.843668406e+01 1.48 2.737821691e+01 1.441026058e+02 7.076775970e+01 1.50 2.543295926e+01 1.324510428e+02 6.377896491e+01 1.52 2.357476707e+01 1.214807088e+02 5.740855514e+01 1.54 2.180320190e+01 1.112213565e+02 5.160066654e+01 1.56 2.011743460e+01 1.016804497e+02 4.630472512e+01 1.58 1.851627189e+01 9.284886386e+01 4.147491881e+01 1.60 1.699818975e+01 8.470544714e+01 3.706972381e+01 1.62 1.556137038e+01 7.722063769e+01 3.305148170e+01 1.64 1.420374118e+01 7.035931062e+01 2.938602064e+01 1.66 1.292301393e+01 6.408299604e+01 2.604231559e+01 1.68 1.171672305e+01 5.835158367e+01 2.299218434e+01 1.70 1.058226211e+01 5.312461398e+01 2.021001633e+01 1.72 9.516918144e+00 4.836223561e+01 1.767254753e+01 1.74 8.517903118e+00 4.402589630e+01 1.535862790e+01 1.76 7.582382650e+00 4.007882258e+01 1.324900620e+01 1.78 6.707501685e+00 3.648633307e+01 1.132615206e+01 1.80 5.890407211e+00 3.321602290e+01 9.574096168e+00 1.82 5.128268097e+00 3.023784859e+01 7.978285794e+00 1.84 4.418292161e+00 2.752413828e+01 6.525454521e+00 1.86 3.757740644e+00 2.504954688e+01 5.203504531e+00 1.88 3.143940264e+00 2.279097120e+01 4.001399915e+00 1.90 2.574293070e+00 2.072743821e+01 2.909070292e+00 1.92 2.046284275e+00 1.883997575e+01 1.917323351e+00 1.94 1.557488287e+00 1.711147310e+01 1.017765504e+00 1.96 1.105573132e+00 1.552653785e+01 2.027281922e-01 1.98 6.883034611e-01 1.407135254e+01 -5.348223932e-01 2.00 3.035423098e-01 1.273353498e+01 -1.201332364e+00 2.02 -5.074819967e-02 1.150200428e+01 -1.802690898e+00 2.04 -3.765070879e-01 1.036685392e+01 -2.344279849e+00 2.06 -6.755755133e-01 9.319233169e+00 -2.831019371e+00 2.08 -9.496984116e-01 8.351237220e+00 -3.267409420e+00 2.10 -1.200526677e+00 7.455806127e+00 -3.657567542e+00 2.12 -1.429619758e+00 6.626632697e+00 -4.005263181e+00 2.14 -1.638448593e+00 5.858078887e+00 -4.313948906e+00 2.16 -1.828398809e+00 5.145100381e+00 -4.586788810e+00 2.18 -2.000774084e+00 4.483178952e+00 -4.826684294e+00 2.20 -2.156799657e+00 3.868261941e+00 -5.036297535e+00 2.22 -2.297625891e+00 3.296708393e+00 -5.218072803e+00 2.24 -2.424331862e+00 2.765241293e+00 -5.374255811e+00 2.26 -2.537928956e+00 2.270905265e+00 -5.506909779e+00 2.28 -2.639365030e+00 1.811029300e+00 -5.617902544e+00 2.30 -2.729530518e+00 1.383193931e+00 -5.708930930e+00 2.32 -2.809262966e+00 9.852024133e-01 -5.781573572e+00 2.34 -2.879350218e+00 6.150554563e-01 -5.837306477e+00 2.36 -2.940533355e+00 2.709290995e-01 -5.877509499e+00 2.38 -2.993509436e+00 -4.884464011e-02 -5.903472069e+00 2.40 -3.038934037e+00 -3.457946821e-01 -5.916398589e+00 2.42 -3.077423619e+00 -6.213256684e-01 -5.917413514e+00 2.44 -3.109557722e+00 -8.767308869e-01 -5.907566150e+00 2.46 -3.135880988e+00 -1.113203581e+00 -5.887835168e+00 2.48 -3.156905049e+00 -1.331846855e+00 -5.859132867e+00 2.50 -3.173110257e+00 -1.533682382e+00 -5.822309185e+00 2.52 -3.184947296e+00 -1.719660412e+00 -5.778155483e+00 2.54 -3.192838659e+00 -1.890676604e+00 -5.727408120e+00 2.56 -3.197180020e+00 -2.047580636e+00 -5.670751808e+00 2.58 -3.198341497e+00 -2.191178689e+00 -5.608822788e+00 2.60 -3.196668824e+00 -2.322235639e+00 -5.542211826e+00 2.62 -3.192484441e+00 -2.441477144e+00 -5.471485053e+00 2.64 -3.186088507e+00 -2.549591633e+00 -5.397213901e+00 2.66 -3.177759852e+00 -2.647232181e+00 -5.319930360e+00 2.68 -3.167756876e+00 -2.735018306e+00 -5.240121032e+00 2.70 -3.156318403e+00 -2.813537655e+00 -5.158230408e+00 2.72 -3.143664504e+00 -2.883347599e+00 -5.074663917e+00 2.74 -3.129997287e+00 -2.944976745e+00 -4.989790760e+00 2.76 -3.115501683e+00 -2.998926348e+00 -4.903946570e+00 2.78 -3.100346209e+00 -3.045671650e+00 -4.817435883e+00 2.80 -3.084683731e+00 -3.085663133e+00 -4.730534441e+00 2.82 -3.068652229e+00 -3.119327702e+00 -4.643491353e+00 2.84 -3.052375560e+00 -3.147069812e+00 -4.556531091e+00 2.86 -3.035964230e+00 -3.169272524e+00 -4.469855365e+00 2.88 -3.019519188e+00 -3.186295504e+00 -4.383644865e+00 2.90 -3.003149801e+00 -3.198458792e+00 -4.298060880e+00 2.92 -2.986959426e+00 -3.206058942e+00 -4.213246816e+00 2.94 -2.971036611e+00 -3.209379502e+00 -4.129329592e+00 2.96 -2.955456293e+00 -3.208691445e+00 -4.046420962e+00 2.98 -2.940280998e+00 -3.204253577e+00 -3.964618723e+00 3.00 -2.925561979e+00 -3.196312947e+00 -3.884007877e+00 3.02 -2.911340312e+00 -3.185105259e+00 -3.804644583e+00 3.04 -2.897647931e+00 -3.170855287e+00 -3.726516613e+00 3.06 -2.884508607e+00 -3.153777282e+00 -3.649598680e+00 3.08 -2.871938869e+00 -3.134075377e+00 -3.573867553e+00 3.10 -2.859948869e+00 -3.111943975e+00 -3.499301838e+00 3.12 -2.848543178e+00 -3.087568130e+00 -3.425881799e+00 3.14 -2.837721529e+00 -3.061123912e+00 -3.353589194e+00 3.16 -2.827479497e+00 -3.032778758e+00 -3.282407122e+00 3.18 -2.817809122e+00 -3.002691806e+00 -3.212319884e+00 3.20 -2.808699468e+00 -2.971014217e+00 -3.143312852e+00 3.22 -2.800137139e+00 -2.937889483e+00 -3.075372356e+00 3.24 -2.792106727e+00 -2.903453719e+00 -3.008485571e+00 3.26 -2.784591227e+00 -2.867835949e+00 -2.942640423e+00 3.28 -2.777572388e+00 -2.831158378e+00 -2.877825496e+00 3.30 -2.771031037e+00 -2.793536659e+00 -2.814029951e+00 3.32 -2.764947347e+00 -2.755080147e+00 -2.751243449e+00 3.34 -2.759301086e+00 -2.715892156e+00 -2.689456085e+00 3.36 -2.754071813e+00 -2.676070194e+00 -2.628658329e+00 3.38 -2.749239061e+00 -2.635706212e+00 -2.568840964e+00 3.40 -2.744782482e+00 -2.594886828e+00 -2.509995038e+00 3.42 -2.740681973e+00 -2.553693560e+00 -2.452111824e+00 3.44 -2.736917774e+00 -2.512203047e+00 -2.395182769e+00 3.46 -2.733470561e+00 -2.470487262e+00 -2.339199468e+00 3.48 -2.730321505e+00 -2.428613722e+00 -2.284153625e+00 3.50 -2.727452325e+00 -2.386645692e+00 -2.230037026e+00 3.52 -2.724845336e+00 -2.344642379e+00 -2.176841514e+00 3.54 -2.722483466e+00 -2.302659125e+00 -2.124558966e+00 3.56 -2.720350288e+00 -2.260747584e+00 -2.073181274e+00 3.58 -2.718430023e+00 -2.218955901e+00 -2.022700328e+00 3.60 -2.716707550e+00 -2.177328883e+00 -1.973108001e+00 3.62 -2.715168402e+00 -2.135908155e+00 -1.924396137e+00 3.64 -2.713798768e+00 -2.094732322e+00 -1.876556541e+00 3.66 -2.712585474e+00 -2.053837115e+00 -1.829580968e+00 3.68 -2.711515980e+00 -2.013255535e+00 -1.783461119e+00 3.70 -2.710578360e+00 -1.973017991e+00 -1.738188635e+00 3.72 -2.709761289e+00 -1.933152432e+00 -1.693755091e+00 3.74 -2.709054021e+00 -1.893684472e+00 -1.650151993e+00 3.76 -2.708446374e+00 -1.854637514e+00 -1.607370779e+00 3.78 -2.707928707e+00 -1.816032863e+00 -1.565402815e+00 3.80 -2.707491900e+00 -1.777889837e+00 -1.524239396e+00 3.82 -2.707127335e+00 -1.740225877e+00 -1.483871748e+00 3.84 -2.706826873e+00 -1.703056645e+00 -1.444291026e+00 3.86 -2.706582831e+00 -1.666396123e+00 -1.405488320e+00 3.88 -2.706387967e+00 -1.630256706e+00 -1.367454653e+00 3.90 -2.706235454e+00 -1.594649292e+00 -1.330180991e+00 3.92 -2.706118863e+00 -1.559583366e+00 -1.293658236e+00 3.94 -2.706032140e+00 -1.525067082e+00 -1.257877241e+00 3.96 -2.705969590e+00 -1.491107342e+00 -1.222828804e+00 3.98 -2.705925858e+00 -1.457709866e+00 -1.188503680e+00 4.00 -2.705895909e+00 -1.424879268e+00 -1.154892582e+00 4.02 -2.705875010e+00 -1.392619122e+00 -1.121986182e+00 4.04 -2.705858716e+00 -1.360932025e+00 -1.089775124e+00 4.06 -2.705842850e+00 -1.329819659e+00 -1.058250023e+00 4.08 -2.705823490e+00 -1.299282851e+00 -1.027401470e+00 4.10 -2.705796953e+00 -1.269321629e+00 -9.972200378e-01 4.12 -2.705759778e+00 -1.239935271e+00 -9.676962884e-01 4.14 -2.705708715e+00 -1.211122363e+00 -9.388207738e-01 4.16 -2.705640712e+00 -1.182880840e+00 -9.105840435e-01 4.18 -2.705552899e+00 -1.155208035e+00 -8.829766486e-01 4.20 -2.705442577e+00 -1.128100724e+00 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