# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2023--Mason-D-R-Nguyen-Manh-D-Lindblad-V-W-et-al--W-H # implementation = 2023--Mason-D-R--W-H--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 2023-09-27 r H H H W W W 0.02 5.582720555e+02 4.058445719e+04 3.004676525e+06 0.04 2.277831637e+02 1.612398333e+04 1.194602070e+06 0.06 1.286182571e+02 8.778927654e+03 6.510683224e+05 0.08 8.407516991e+01 5.473701226e+03 4.064815972e+05 0.10 6.002889610e+01 3.684206560e+03 2.740585884e+05 0.12 4.557752055e+01 2.605368204e+03 1.942236286e+05 0.14 3.624311896e+01 1.907730860e+03 1.425969512e+05 0.16 2.987242197e+01 1.433840008e+03 1.075268556e+05 0.18 2.531219129e+01 1.099951170e+03 8.281619221e+04 0.20 2.189787492e+01 8.579219689e+02 6.490237510e+04 0.22 1.923016319e+01 6.784087969e+02 5.161393471e+04 0.24 1.706822795e+01 5.426982714e+02 4.156604541e+04 0.26 1.527541609e+01 4.384203867e+02 3.384329834e+04 0.28 1.379054784e+01 3.571566465e+02 2.782270299e+04 0.30 1.261258147e+01 2.930375298e+02 2.306989929e+04 0.32 1.174647524e+01 2.418858717e+02 1.927576752e+04 0.34 1.107660214e+01 2.006756835e+02 1.621638070e+04 0.36 1.048701315e+01 1.671804127e+02 1.372697551e+04 0.38 9.892933798e+00 1.397387459e+02 1.168462145e+04 0.40 9.236214759e+00 1.170954010e+02 9.996439136e+03 0.42 8.481443424e+00 9.829091517e+01 8.591444382e+03 0.44 7.612493099e+00 8.258412141e+01 7.414811133e+03 0.46 6.629370426e+00 6.939683088e+01 6.423777721e+03 0.48 5.545268322e+00 5.827384853e+01 5.584687749e+03 0.50 4.383760786e+00 4.885372926e+01 4.870825780e+03 0.52 3.176099407e+00 4.084715650e+01 4.260817088e+03 0.54 1.958582338e+00 3.402079501e+01 3.737432525e+03 0.56 7.699749996e-01 2.818511842e+01 3.286687494e+03 0.58 -3.510303072e-01 2.318515172e+01 2.897156654e+03 0.60 -1.368327410e+00 1.889337204e+01 2.559448325e+03 0.62 -2.250887445e+00 1.520422115e+01 2.265798176e+03 0.64 -2.975233760e+00 1.202983197e+01 2.009752759e+03 0.66 -3.527905569e+00 9.296676927e+00 1.785921234e+03 0.68 -3.907910680e+00 6.942920813e+00 1.589779258e+03 0.70 -4.129171073e+00 4.916316701e+00 1.417513060e+03 0.72 -4.222962052e+00 3.172523284e+00 1.265894677e+03 0.74 -4.240345332e+00 1.673750469e+00 1.132181532e+03 0.76 -4.237146287e+00 3.876640819e-01 1.014035133e+03 0.78 -4.219026902e+00 -7.135056890e-01 9.094548989e+02 0.80 -4.180555676e+00 -1.653693120e+00 8.167240024e+02 0.82 -4.119656924e+00 -2.453595695e+00 7.343648428e+02 0.84 -4.035586037e+00 -3.131168637e+00 6.611022488e+02 0.86 -3.928675696e+00 -3.702034714e+00 5.958329410e+02 0.88 -3.800202998e+00 -4.179825320e+00 5.376000772e+02 0.90 -3.652248474e+00 -4.576465703e+00 4.855719502e+02 0.92 -3.487549937e+00 -4.902414048e+00 4.390240923e+02 0.94 -3.309354362e+00 -5.166862490e+00 3.973241878e+02 0.96 -3.121270798e+00 -5.377907250e+00 3.599193082e+02 0.98 -2.927127403e+00 -5.542691960e+00 3.263250806e+02 1.00 -2.730835947e+00 -5.667529983e+00 2.961164647e+02 1.02 -2.536265929e+00 -5.758008191e+00 2.689198818e+02 1.04 -2.347131244e+00 -5.819075254e+00 2.444064755e+02 1.06 -2.166890651e+00 -5.855117401e+00 2.222863298e+02 1.08 -1.998664115e+00 -5.870023147e+00 2.023034936e+02 1.10 -1.845165195e+00 -5.867238620e+00 1.842316938e+02 1.12 -1.708650044e+00 -5.849815236e+00 1.678706293e+02 1.14 -1.590882590e+00 -5.820450620e+00 1.530427640e+02 1.16 -1.493114785e+00 -5.781523518e+00 1.395905446e+02 1.18 -1.416080658e+00 -5.735124210e+00 1.273739835e+02 1.20 -1.360002224e+00 -5.678221306e+00 1.162685549e+02 1.22 -1.324604755e+00 -5.586450359e+00 1.061633605e+02 1.24 -1.309139316e+00 -5.451951633e+00 9.695952833e+01 1.26 -1.312409238e+00 -5.287197957e+00 8.856881168e+01 1.28 -1.332798571e+00 -5.112645948e+00 8.091236323e+01 1.30 -1.368299188e+00 -4.947753417e+00 7.391966005e+01 1.32 -1.416534390e+00 -4.805138286e+00 6.752755873e+01 1.34 -1.474776729e+00 -4.687485496e+00 6.167946586e+01 1.36 -1.539958330e+00 -4.586733273e+00 5.632460805e+01 1.38 -1.608671826e+00 -4.491969464e+00 5.141738735e+01 1.40 -1.677161519e+00 -4.405696720e+00 4.691681408e+01 1.42 -1.741337508e+00 -4.330661982e+00 4.278600563e+01 1.44 -1.798346759e+00 -4.267424817e+00 3.899174256e+01 1.46 -1.847554906e+00 -4.215084362e+00 3.550407650e+01 1.48 -1.888722469e+00 -4.171820238e+00 3.229598346e+01 1.50 -1.921834072e+00 -4.135286037e+00 2.934305438e+01 1.52 -1.947075270e+00 -4.103509969e+00 2.662322282e+01 1.54 -1.964803549e+00 -4.075512974e+00 2.411652117e+01 1.56 -1.975515004e+00 -4.050500022e+00 2.180486528e+01 1.58 -1.979808272e+00 -4.027803882e+00 1.967186173e+01 1.60 -1.978347148e+00 -4.006882390e+00 1.770263679e+01 1.62 -1.971823376e+00 -3.987292662e+00 1.588368353e+01 1.64 -1.960920649e+00 -3.968650102e+00 1.420272530e+01 1.66 -1.946280769e+00 -3.950580260e+00 1.264859446e+01 1.68 -1.928472596e+00 -3.932668512e+00 1.121112359e+01 1.70 -1.907963889e+00 -3.914410484e+00 9.881047319e+00 1.72 -1.885095871e+00 -3.895164034e+00 8.649915924e+00 1.74 -1.860059698e+00 -3.874104202e+00 7.510017122e+00 1.76 -1.832937104e+00 -3.850422177e+00 6.454305037e+00 1.78 -1.803915574e+00 -3.824036034e+00 5.476338931e+00 1.80 -1.773210746e+00 -3.795055749e+00 4.570224743e+00 1.82 -1.741026764e+00 -3.763597712e+00 3.730565811e+00 1.84 -1.707555877e+00 -3.729782320e+00 2.952416261e+00 1.86 -1.672978243e+00 -3.693731755e+00 2.231239805e+00 1.88 -1.637461902e+00 -3.655568536e+00 1.562873057e+00 1.90 -1.601162776e+00 -3.615413745e+00 9.434915924e-01 1.92 -1.564225001e+00 -3.573386542e+00 3.695796977e-01 1.94 -1.526781194e+00 -3.529603163e+00 -1.620964929e-01 1.96 -1.488952811e+00 -3.484176471e+00 -6.545151359e-01 1.98 -1.450850557e+00 -3.437215425e+00 -1.110418720e+00 2.00 -1.412575065e+00 -3.388825352e+00 -1.532336995e+00 2.02 -1.374217188e+00 -3.339107408e+00 -1.922603201e+00 2.04 -1.335858735e+00 -3.288158898e+00 -2.283372268e+00 2.06 -1.297573005e+00 -3.236073391e+00 -2.616635320e+00 2.08 -1.259425324e+00 -3.182940523e+00 -2.924232942e+00 2.10 -1.221473489e+00 -3.128846306e+00 -3.207869129e+00 2.12 -1.183768539e+00 -3.073873312e+00 -3.469121182e+00 2.14 -1.146355343e+00 -3.018101272e+00 -3.709451233e+00 2.16 -1.109272780e+00 -2.961606369e+00 -3.930215021e+00 2.18 -1.072554583e+00 -2.904462264e+00 -4.132670840e+00 2.20 -1.036229690e+00 -2.846739788e+00 -4.317987400e+00 2.22 -1.000322932e+00 -2.788507827e+00 -4.487251213e+00 2.24 -9.648549211e-01 -2.729832199e+00 -4.641472798e+00 2.26 -9.298431825e-01 -2.670777278e+00 -4.781592887e+00 2.28 -8.953021748e-01 -2.611405545e+00 -4.908488556e+00 2.30 -8.612435711e-01 -2.551777425e+00 -5.022976978e+00 2.32 -8.276767268e-01 -2.491951659e+00 -5.125821839e+00 2.34 -7.946092197e-01 -2.431985994e+00 -5.217735741e+00 2.36 -7.620468519e-01 -2.371936598e+00 -5.299385613e+00 2.38 -7.299940805e-01 -2.311858577e+00 -5.371395854e+00 2.40 -6.984541140e-01 -2.251805635e+00 -5.434351356e+00 2.42 -6.674295851e-01 -2.191831222e+00 -5.488800771e+00 2.44 -6.369221667e-01 -2.131987249e+00 -5.535259717e+00 2.46 -6.069334506e-01 -2.072325722e+00 -5.574212776e+00 2.48 -5.774645852e-01 -2.012897533e+00 -5.606116065e+00 2.50 -5.485167139e-01 -1.953753320e+00 -5.631400234e+00 2.52 -5.200914445e-01 -1.894943953e+00 -5.650471256e+00 2.54 -4.921901143e-01 -1.836519022e+00 -5.663713443e+00 2.56 -4.648151402e-01 -1.778529212e+00 -5.671489973e+00 2.58 -4.379695218e-01 -1.721025502e+00 -5.674146706e+00 2.60 -4.116567275e-01 -1.664058324e+00 -5.672010769e+00 2.62 -3.858815699e-01 -1.607679523e+00 -5.665394643e+00 2.64 -3.606496374e-01 -1.551941073e+00 -5.654596115e+00 2.66 -3.359679375e-01 -1.496896108e+00 -5.639899239e+00 2.68 -3.118442964e-01 -1.442597749e+00 -5.621576956e+00 2.70 -2.882907321e-01 -1.389106792e+00 -5.599890195e+00 2.72 -2.653219752e-01 -1.336488604e+00 -5.575090681e+00 2.74 -2.429299277e-01 -1.284749055e+00 -5.547421247e+00 2.76 -2.208875696e-01 -1.233348493e+00 -5.517114905e+00 2.78 -1.995457698e-01 -1.183177705e+00 -5.484237294e+00 2.80 -1.813605076e-01 -1.140346088e+00 -5.448558052e+00 2.82 -1.642355560e-01 -1.099669015e+00 -5.409987620e+00 2.84 -1.428768109e-01 -1.048027338e+00 -5.368613075e+00 2.86 -1.162324301e-01 -9.828216656e-01 -5.324661467e+00 2.88 -8.795943462e-02 -9.131288404e-01 -5.278465723e+00 2.90 -6.258567144e-02 -8.501786777e-01 -5.230428240e+00 2.92 -4.193627895e-02 -7.984859992e-01 -5.180987019e+00 2.94 -2.627140200e-02 -7.586804608e-01 -5.130579095e+00 2.96 -1.510951805e-02 -7.295590980e-01 -5.079606826e+00 2.98 -7.696757963e-03 -7.092499392e-01 -5.028400717e+00 3.00 -3.230552105e-03 -6.957668442e-01 -4.977185234e+00 3.02 -9.475479259e-04 -6.872269686e-01 -4.926043342e+00 3.04 -1.126383581e-04 -6.818241830e-01 -4.874881772e+00 3.06 0.000000000e+00 -6.777811421e-01 -4.823393572e+00 3.08 0.000000000e+00 -6.736077019e-01 -4.771025776e+00 3.10 0.000000000e+00 -6.690244906e-01 -4.716944959e+00 3.12 0.000000000e+00 -6.640295033e-01 -4.660490532e+00 3.14 0.000000000e+00 -6.586244189e-01 -4.601794920e+00 3.16 0.000000000e+00 -6.528143767e-01 -4.541085824e+00 3.18 0.000000000e+00 -6.466078682e-01 -4.478583293e+00 3.20 0.000000000e+00 -6.400165139e-01 -4.414499938e+00 3.22 0.000000000e+00 -6.330550452e-01 -4.349042568e+00 3.24 0.000000000e+00 -6.257409827e-01 -4.282411641e+00 3.26 0.000000000e+00 -6.180945342e-01 -4.214802208e+00 3.28 0.000000000e+00 -6.101386293e-01 -4.146406078e+00 3.30 0.000000000e+00 -6.018950087e-01 -4.077381015e+00 3.32 0.000000000e+00 -5.933824049e-01 -4.007837633e+00 3.34 0.000000000e+00 -5.846206153e-01 -3.937875220e+00 3.36 0.000000000e+00 -5.756305203e-01 -3.867584296e+00 3.38 0.000000000e+00 -5.664341448e-01 -3.797048415e+00 3.40 0.000000000e+00 -5.570542684e-01 -3.726343215e+00 3.42 0.000000000e+00 -5.475144578e-01 -3.655538405e+00 3.44 0.000000000e+00 -5.378385921e-01 -3.584695815e+00 3.46 0.000000000e+00 -5.280509026e-01 -3.513871305e+00 3.48 0.000000000e+00 -5.181757632e-01 -3.443115324e+00 3.50 0.000000000e+00 -5.082373010e-01 -3.372471097e+00 3.52 0.000000000e+00 -4.982594699e-01 -3.301977521e+00 3.54 0.000000000e+00 -4.882656562e-01 -3.231667604e+00 3.56 0.000000000e+00 -4.782786311e-01 -3.161569829e+00 3.58 0.000000000e+00 -4.683201453e-01 -3.091706962e+00 3.60 0.000000000e+00 -4.584111098e-01 -3.022099133e+00 3.62 0.000000000e+00 -4.485709742e-01 -2.952760954e+00 3.64 0.000000000e+00 -4.388178348e-01 -2.883703730e+00 3.66 0.000000000e+00 -4.291681728e-01 -2.814935855e+00 3.68 0.000000000e+00 -4.196365924e-01 -2.746462038e+00 3.70 0.000000000e+00 -4.102356505e-01 -2.678283933e+00 3.72 0.000000000e+00 -4.009756937e-01 -2.610400778e+00 3.74 0.000000000e+00 -3.918646796e-01 -2.542809710e+00 3.76 0.000000000e+00 -3.829080452e-01 -2.475506670e+00 3.78 0.000000000e+00 -3.741082327e-01 -2.408484184e+00 3.80 0.000000000e+00 -3.654649176e-01 -2.341735370e+00 3.82 0.000000000e+00 -3.569745121e-01 -2.275251651e+00 3.84 0.000000000e+00 -3.486299885e-01 -2.209023171e+00 3.86 0.000000000e+00 -3.404208477e-01 -2.143040368e+00 3.88 0.000000000e+00 -3.323327593e-01 -2.077293099e+00 3.90 0.000000000e+00 -3.243476538e-01 -2.011773254e+00 3.92 0.000000000e+00 -3.164430695e-01 -1.946471037e+00 3.94 0.000000000e+00 -3.085933119e-01 -1.881377844e+00 3.96 0.000000000e+00 -3.007874575e-01 -1.816490204e+00 3.98 0.000000000e+00 -2.930282515e-01 -1.751801028e+00 4.00 0.000000000e+00 -2.853191160e-01 -1.687305893e+00 4.02 0.000000000e+00 -2.776644634e-01 -1.623011438e+00 4.04 0.000000000e+00 -2.700671668e-01 -1.558910558e+00 4.06 0.000000000e+00 -2.625253499e-01 -1.495020343e+00 4.08 0.000000000e+00 -2.549810586e-01 -1.431335846e+00 4.10 0.000000000e+00 -2.473634279e-01 -1.367887500e+00 4.12 0.000000000e+00 -2.396098709e-01 -1.304663928e+00 4.14 0.000000000e+00 -2.316787546e-01 -1.241744311e+00 4.16 0.000000000e+00 -2.235210202e-01 -1.179022911e+00 4.18 0.000000000e+00 -2.151352479e-01 -1.116763719e+00 4.20 0.000000000e+00 -2.063651878e-01 -1.053598451e+00 4.22 0.000000000e+00 -1.972836523e-01 -9.903427557e-01 4.24 0.000000000e+00 -1.882729245e-01 -9.308013043e-01 4.26 0.000000000e+00 -1.796797812e-01 -8.783527579e-01 4.28 0.000000000e+00 -1.711827097e-01 -8.296785576e-01 4.30 0.000000000e+00 -1.617914532e-01 -7.747662060e-01 4.32 0.000000000e+00 -1.510156205e-01 -7.085104855e-01 4.34 0.000000000e+00 -1.387526884e-01 -6.296098809e-01 4.36 0.000000000e+00 -1.252467682e-01 -5.401662422e-01 4.38 0.000000000e+00 -1.114132760e-01 -4.489087878e-01 4.40 0.000000000e+00 -9.796686633e-02 -3.625512737e-01 4.42 0.000000000e+00 -8.532709258e-02 -2.848660200e-01 4.44 0.000000000e+00 -7.371499444e-02 -2.176475743e-01 4.46 0.000000000e+00 -6.321510794e-02 -1.613336120e-01 4.48 0.000000000e+00 -5.383050356e-02 -1.155247185e-01 4.50 0.000000000e+00 -4.551723392e-02 -7.934000108e-02 4.52 0.000000000e+00 -3.820734866e-02 -5.167370656e-02 4.54 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