# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--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 H H H He H W He He He W W W 0.02 6.470790163e+00 8.539823876e+01 1.102196756e+02 1.048370727e+01 1.600020591e+02 1.185293802e+02 0.04 6.303636786e+00 8.254266247e+01 1.069476029e+02 1.011053904e+01 1.551552393e+02 1.160052278e+02 0.06 6.139494619e+00 7.975133321e+01 1.037411655e+02 9.745704916e+00 1.504088874e+02 1.135147465e+02 0.08 5.978335428e+00 7.702352083e+01 1.005996966e+02 9.389114429e+00 1.457619412e+02 1.110577000e+02 0.10 5.820130983e+00 7.435849517e+01 9.752252988e+01 9.040677106e+00 1.412133382e+02 1.086338521e+02 0.12 5.664853051e+00 7.175552610e+01 9.450899862e+01 8.700302474e+00 1.367620163e+02 1.062429664e+02 0.14 5.512473401e+00 6.921388345e+01 9.155843630e+01 8.367900060e+00 1.324069131e+02 1.038848065e+02 0.16 5.362963802e+00 6.673283707e+01 8.867017632e+01 8.043379391e+00 1.281469662e+02 1.015591363e+02 0.18 5.216296022e+00 6.431165682e+01 8.584355213e+01 7.726649995e+00 1.239811134e+02 9.926571925e+01 0.20 5.072441829e+00 6.194961254e+01 8.307789715e+01 7.417621398e+00 1.199082924e+02 9.700431920e+01 0.22 4.931372991e+00 5.964597409e+01 8.037254480e+01 7.116203127e+00 1.159274407e+02 9.477469978e+01 0.24 4.793061278e+00 5.740001131e+01 7.772682851e+01 6.822304711e+00 1.120374962e+02 9.257662469e+01 0.26 4.657478457e+00 5.521099405e+01 7.514008172e+01 6.535835675e+00 1.082373966e+02 9.040985761e+01 0.28 4.524596297e+00 5.307819217e+01 7.261163783e+01 6.256705547e+00 1.045260794e+02 8.827416222e+01 0.30 4.394386567e+00 5.100087550e+01 7.014083029e+01 5.984823854e+00 1.009024823e+02 8.616930222e+01 0.32 4.266821034e+00 4.897831390e+01 6.772699252e+01 5.720100123e+00 9.736554318e+01 8.409504128e+01 0.34 4.141871467e+00 4.700977722e+01 6.536945795e+01 5.462443881e+00 9.391419957e+01 8.205114311e+01 0.36 4.019509634e+00 4.509453531e+01 6.306756000e+01 5.211764656e+00 9.054738920e+01 8.003737137e+01 0.38 3.899707305e+00 4.323185802e+01 6.082063210e+01 4.967971974e+00 8.726404976e+01 7.805348976e+01 0.40 3.782436247e+00 4.142101519e+01 5.862800767e+01 4.730975363e+00 8.406311892e+01 7.609926197e+01 0.42 3.667668228e+00 3.966127667e+01 5.648902016e+01 4.500684349e+00 8.094353437e+01 7.417445169e+01 0.44 3.555375017e+00 3.795191233e+01 5.440300297e+01 4.277008461e+00 7.790423380e+01 7.227882259e+01 0.46 3.445528383e+00 3.629219199e+01 5.236928954e+01 4.059857224e+00 7.494415490e+01 7.041213836e+01 0.48 3.338100094e+00 3.468138552e+01 5.038721329e+01 3.849140166e+00 7.206223536e+01 6.857416270e+01 0.50 3.233061918e+00 3.311876276e+01 4.845610766e+01 3.644766814e+00 6.925741285e+01 6.676465929e+01 0.52 3.130385624e+00 3.160359356e+01 4.657530606e+01 3.446646696e+00 6.652862506e+01 6.498339181e+01 0.54 3.030042979e+00 3.013514777e+01 4.474414193e+01 3.254689338e+00 6.387480968e+01 6.323012395e+01 0.56 2.932005753e+00 2.871269525e+01 4.296194869e+01 3.068804267e+00 6.129490440e+01 6.150461940e+01 0.58 2.836245714e+00 2.733550583e+01 4.122805977e+01 2.888901011e+00 5.878784690e+01 5.980664185e+01 0.60 2.742734631e+00 2.600284937e+01 3.954180860e+01 2.714889097e+00 5.635257487e+01 5.813595498e+01 0.62 2.651444270e+00 2.471399572e+01 3.790252860e+01 2.546678051e+00 5.398802599e+01 5.649232248e+01 0.64 2.562346402e+00 2.346821472e+01 3.630955320e+01 2.384177401e+00 5.169313795e+01 5.487550803e+01 0.66 2.475412795e+00 2.226477623e+01 3.476221583e+01 2.227296675e+00 4.946684844e+01 5.328527532e+01 0.68 2.390615216e+00 2.110295009e+01 3.325984991e+01 2.075945398e+00 4.730809514e+01 5.172138804e+01 0.70 2.307925434e+00 1.998200616e+01 3.180178888e+01 1.930033099e+00 4.521581573e+01 5.018360987e+01 0.72 2.227315218e+00 1.890121428e+01 3.038736615e+01 1.789469304e+00 4.318894791e+01 4.867170451e+01 0.74 2.148756336e+00 1.785984431e+01 2.901591515e+01 1.654163540e+00 4.122642936e+01 4.718543563e+01 0.76 2.072220557e+00 1.685716609e+01 2.768676932e+01 1.524025335e+00 3.932719777e+01 4.572456693e+01 0.78 1.997679648e+00 1.589244946e+01 2.639926208e+01 1.398964216e+00 3.749019081e+01 4.428886209e+01 0.80 1.925105378e+00 1.496496429e+01 2.515272685e+01 1.278889710e+00 3.571434619e+01 4.287808479e+01 0.82 1.854469517e+00 1.407398042e+01 2.394649706e+01 1.163711343e+00 3.399860157e+01 4.149199873e+01 0.84 1.785743831e+00 1.321876770e+01 2.277990614e+01 1.053338644e+00 3.234189466e+01 4.013036759e+01 0.86 1.718900089e+00 1.239859597e+01 2.165228752e+01 9.476811382e-01 3.074316313e+01 3.879295505e+01 0.88 1.653910061e+00 1.161273509e+01 2.056297462e+01 8.466483540e-01 2.920134467e+01 3.747952481e+01 0.90 1.590745513e+00 1.086045491e+01 1.951130087e+01 7.501498181e-01 2.771537697e+01 3.618984055e+01 0.92 1.529378215e+00 1.014102527e+01 1.849659970e+01 6.580950578e-01 2.628419771e+01 3.492366596e+01 0.94 1.469779935e+00 9.453716031e+00 1.751820453e+01 5.703935999e-01 2.490674458e+01 3.368076472e+01 0.96 1.411922442e+00 8.797797033e+00 1.657544880e+01 4.869549718e-01 2.358195527e+01 3.246090052e+01 0.98 1.355777503e+00 8.172538127e+00 1.566766592e+01 4.076887005e-01 2.230876746e+01 3.126383704e+01 1.00 1.301316888e+00 7.577209165e+00 1.479418932e+01 3.325043130e-01 2.108611883e+01 3.008933798e+01 1.02 1.248512364e+00 7.011079993e+00 1.395435244e+01 2.613113366e-01 1.991294708e+01 2.893716702e+01 1.04 1.197335700e+00 6.473420463e+00 1.314748869e+01 1.940192983e-01 1.878818989e+01 2.780708784e+01 1.06 1.147758665e+00 5.963500422e+00 1.237293151e+01 1.305377252e-01 1.771078494e+01 2.669886414e+01 1.08 1.099753026e+00 5.480589720e+00 1.163001432e+01 7.077614448e-02 1.667966992e+01 2.561225959e+01 1.10 1.053290553e+00 5.023958207e+00 1.091807056e+01 1.464408321e-02 1.569378252e+01 2.454703790e+01 1.12 1.008343013e+00 4.592875731e+00 1.023643363e+01 -3.794893150e-02 1.475206042e+01 2.350296273e+01 1.14 9.648821750e-01 4.186612143e+00 9.584436983e+00 -8.709337253e-02 1.385344131e+01 2.247979778e+01 1.16 9.228798075e-01 3.804437290e+00 8.961414033e+00 -1.328797128e-01 1.299686288e+01 2.147730674e+01 1.18 8.823076787e-01 3.445621022e+00 8.366698210e+00 -1.753984251e-01 1.218126281e+01 2.049525329e+01 1.20 8.431375572e-01 3.109433188e+00 7.799622940e+00 -2.147399825e-01 1.140557878e+01 1.953340112e+01 1.22 8.053412112e-01 2.795143638e+00 7.259521651e+00 -2.509948577e-01 1.066874849e+01 1.859151392e+01 1.24 7.688904092e-01 2.502022221e+00 6.745727770e+00 -2.842535237e-01 9.969709610e+00 1.766935536e+01 1.26 7.337569195e-01 2.229338786e+00 6.257574723e+00 -3.146064533e-01 9.307399839e+00 1.676668915e+01 1.28 6.999125107e-01 1.976363182e+00 5.794395937e+00 -3.421441195e-01 8.680756859e+00 1.588327896e+01 1.30 6.673289510e-01 1.742365259e+00 5.355524840e+00 -3.669569951e-01 8.088718356e+00 1.501888848e+01 1.32 6.359780088e-01 1.526614865e+00 4.940294858e+00 -3.891355531e-01 7.530222015e+00 1.417328140e+01 1.34 6.058314526e-01 1.328381849e+00 4.548039417e+00 -4.087702662e-01 7.004205522e+00 1.334622140e+01 1.36 5.768610508e-01 1.146936062e+00 4.178091946e+00 -4.259516075e-01 6.509606564e+00 1.253747218e+01 1.38 5.490385717e-01 9.815473523e-01 3.829785871e+00 -4.407700497e-01 6.045362826e+00 1.174679741e+01 1.40 5.223357838e-01 8.314855687e-01 3.502454619e+00 -4.533160659e-01 5.610411995e+00 1.097396079e+01 1.42 4.967244555e-01 6.960205607e-01 3.195431616e+00 -4.636801288e-01 5.203691756e+00 1.021872600e+01 1.44 4.721763551e-01 5.744221776e-01 2.908050290e+00 -4.719527114e-01 4.824139796e+00 9.480856728e+00 1.46 4.486632510e-01 4.659602684e-01 2.639644067e+00 -4.782242865e-01 4.470693800e+00 8.760116658e+00 1.48 4.261569117e-01 3.699046825e-01 2.389546375e+00 -4.825853270e-01 4.142291454e+00 8.056269480e+00 1.50 4.046291055e-01 2.855252690e-01 2.157090640e+00 -4.851263059e-01 3.837870444e+00 7.369078879e+00 1.52 3.840516009e-01 2.120918771e-01 1.941610290e+00 -4.859376960e-01 3.556368457e+00 6.698308541e+00 1.54 3.643961662e-01 1.488743561e-01 1.742438751e+00 -4.851099702e-01 3.296723178e+00 6.043722154e+00 1.56 3.456345699e-01 9.514255513e-02 1.558909450e+00 -4.827336014e-01 3.057872293e+00 5.405083404e+00 1.58 3.277385803e-01 5.016632339e-02 1.390355814e+00 -4.788990625e-01 2.838753488e+00 4.782155978e+00 1.60 3.106799658e-01 1.321551011e-02 1.236111270e+00 -4.736968263e-01 2.638304449e+00 4.174703562e+00 1.62 2.944304948e-01 -1.644003552e-02 1.095509244e+00 -4.672173658e-01 2.455462862e+00 3.582489843e+00 1.64 2.789619358e-01 -3.953046429e-02 9.678831651e-01 -4.595511539e-01 2.289166414e+00 3.005278507e+00 1.66 2.642460572e-01 -5.678592700e-02 8.525664584e-01 -4.507886634e-01 2.138352789e+00 2.442833240e+00 1.68 2.502546272e-01 -6.893657443e-02 7.488925513e-01 -4.410203672e-01 2.001959674e+00 1.894917731e+00 1.70 2.369594144e-01 -7.671255739e-02 6.561948708e-01 -4.303367383e-01 1.878924756e+00 1.361295664e+00 1.72 2.243321870e-01 -8.084402668e-02 5.738068437e-01 -4.188282494e-01 1.768185719e+00 8.417307271e-01 1.74 2.123447136e-01 -8.206113308e-02 5.010618969e-01 -4.065853736e-01 1.668680250e+00 3.359866062e-01 1.76 2.009687626e-01 -8.109402739e-02 4.372934574e-01 -3.936985836e-01 1.579346035e+00 -1.561730120e-01 1.78 1.901761022e-01 -7.867286042e-02 3.818349521e-01 -3.802583524e-01 1.499120760e+00 -6.349844408e-01 1.80 1.799385010e-01 -7.552778365e-02 3.340198079e-01 -3.663551529e-01 1.426942110e+00 -1.100683994e+00 1.82 1.702277272e-01 -7.226894577e-02 2.931814517e-01 -3.520794579e-01 1.361747773e+00 -1.553507984e+00 1.84 1.610155494e-01 -6.902649969e-02 2.586533105e-01 -3.375217404e-01 1.302475433e+00 -1.993692725e+00 1.86 1.522737359e-01 -6.581059550e-02 2.297688111e-01 -3.227724732e-01 1.248062776e+00 -2.421474531e+00 1.88 1.439740550e-01 -6.263138400e-02 2.058613804e-01 -3.079221292e-01 1.197447490e+00 -2.837089714e+00 1.90 1.360882753e-01 -5.949901597e-02 1.862644454e-01 -2.930611814e-01 1.149567258e+00 -3.240774589e+00 1.92 1.285881651e-01 -5.642364223e-02 1.703114330e-01 -2.782801025e-01 1.103527770e+00 -3.632765469e+00 1.94 1.214454928e-01 -5.341541356e-02 1.573357701e-01 -2.636693655e-01 1.059106708e+00 -4.013298666e+00 1.96 1.146320267e-01 -5.048448075e-02 1.466708836e-01 -2.493194433e-01 1.016249760e+00 -4.382610495e+00 1.98 1.081195354e-01 -4.764099461e-02 1.376502004e-01 -2.353208087e-01 9.749026108e-01 -4.740937269e+00 2.00 1.018797871e-01 -4.489510595e-02 1.296071463e-01 -2.217639349e-01 9.350109476e-01 -5.088515362e+00 2.02 9.588844064e-02 -4.225491454e-02 1.219852103e-01 -2.087224413e-01 8.965204559e-01 -5.419072956e+00 2.04 9.013671538e-02 -3.972031643e-02 1.146681092e-01 -1.962025366e-01 8.593768215e-01 -5.722137441e+00 2.06 8.461972115e-02 -3.728915666e-02 1.076496230e-01 -1.841935760e-01 8.235257306e-01 -5.998647622e+00 2.08 7.933256771e-02 -3.495928024e-02 1.009235304e-01 -1.726849148e-01 7.889128690e-01 -6.249697691e+00 2.10 7.427036485e-02 -3.272853222e-02 9.448361049e-02 -1.616659084e-01 7.554839227e-01 -6.476343662e+00 2.12 6.942822232e-02 -3.059475762e-02 8.832364199e-02 -1.511259121e-01 7.231845778e-01 -6.679610418e+00 2.14 6.480124991e-02 -2.855580149e-02 8.243740378e-02 -1.410542813e-01 6.919605201e-01 -6.860498026e+00 2.16 6.038455737e-02 -2.660950886e-02 7.681867472e-02 -1.314403712e-01 6.617574356e-01 -7.019987532e+00 2.18 5.617325449e-02 -2.475372476e-02 7.146123368e-02 -1.222735372e-01 6.325210104e-01 -7.159046389e+00 2.20 5.216245103e-02 -2.298629423e-02 6.635885950e-02 -1.135431346e-01 6.041969302e-01 -7.278633674e+00 2.22 4.834725676e-02 -2.130506231e-02 6.150533104e-02 -1.052385188e-01 5.767377336e-01 -7.379705201e+00 2.24 4.472278145e-02 -1.970787402e-02 5.689442716e-02 -9.734904502e-02 5.501233676e-01 -7.463218660e+00 2.26 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