# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2019--Duan-X-Xie-F-Guo-X-et-al--Ta-He # implementation = 2019--Duan-X--Ta-He--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 2024-11-27 r He Ta He He Ta Ta 0.02 nan nan 1.578265781e+04 0.04 nan nan 7.893581260e+03 0.06 nan nan 5.263889077e+03 0.08 nan nan 3.949042985e+03 0.10 9.941023695e+03 1.233078077e+02 3.160135330e+03 0.12 8.560650272e+03 1.184463118e+02 2.634196893e+03 0.14 6.929299862e+03 1.127009076e+02 2.258526581e+03 0.16 5.046972467e+03 1.060715950e+02 1.976773847e+03 0.18 3.651283769e+03 9.855837411e+01 1.757632832e+03 0.20 3.042998230e+03 9.016124485e+01 1.582320020e+03 0.22 2.370682633e+03 8.088020724e+01 1.438882264e+03 0.24 2.026602395e+03 7.489249920e+01 1.319350802e+03 0.26 1.656675404e+03 7.016416574e+01 1.218208795e+03 0.28 1.425840594e+03 6.505756560e+01 1.131515646e+03 0.30 1.203025269e+03 5.957269879e+01 1.056381583e+03 0.32 1.034210157e+03 5.559450917e+01 9.906392787e+02 0.34 8.938885160e+02 5.174140004e+01 9.326313629e+02 0.36 7.726589533e+02 4.765476914e+01 8.810687711e+02 0.38 6.711998873e+02 4.435007718e+01 8.349338205e+02 0.40 5.898175519e+02 4.118269394e+01 7.934123649e+02 0.42 5.190757149e+02 3.798079922e+01 7.558453338e+02 0.44 4.581479831e+02 3.539174345e+01 7.216934872e+02 0.46 4.057240918e+02 3.268226648e+01 6.905113665e+02 0.48 3.605005658e+02 3.038211887e+01 6.619277558e+02 0.50 3.213272900e+02 2.810406113e+01 6.353153426e+02 0.52 2.872342049e+02 2.607824351e+01 5.971474932e+02 0.54 2.574178620e+02 2.412056480e+01 5.609103710e+02 0.56 2.312170137e+02 2.237884590e+01 5.267897830e+02 0.58 2.080877492e+02 2.066999718e+01 4.946635116e+02 0.60 1.879499710e+02 1.919024892e+01 4.644163768e+02 0.62 1.700817974e+02 1.773648751e+01 4.359398311e+02 0.64 1.540940056e+02 1.643276629e+01 4.091315771e+02 0.66 1.398585847e+02 1.521287748e+01 3.838952084e+02 0.68 1.272624989e+02 1.404986535e+01 3.601398701e+02 0.70 1.158566948e+02 1.301896203e+01 3.377799392e+02 0.72 1.057556239e+02 1.204418029e+01 3.167347239e+02 0.74 9.657732620e+01 1.112587783e+01 2.969281793e+02 0.76 8.839777324e+01 1.029034022e+01 2.782886400e+02 0.78 8.095010655e+01 9.520092642e+00 2.607485682e+02 0.80 7.426548847e+01 8.798201850e+00 2.442443162e+02 0.82 6.820267188e+01 8.125261680e+00 2.287159021e+02 0.84 6.268715852e+01 7.502948703e+00 2.141067993e+02 0.86 5.768795100e+01 6.936505718e+00 2.003637372e+02 0.88 5.315468885e+01 6.408799402e+00 1.874365144e+02 0.90 4.901934308e+01 5.918509091e+00 1.752778213e+02 0.92 4.524573129e+01 5.463855013e+00 1.638430742e+02 0.94 4.179982067e+01 5.042816685e+00 1.530902584e+02 0.96 3.865022859e+01 4.653274118e+00 1.429797803e+02 0.98 3.576836665e+01 4.293098459e+00 1.334743277e+02 1.00 3.312701307e+01 3.960209173e+00 1.245387393e+02 1.02 3.066392933e+01 3.652609081e+00 1.161398802e+02 1.04 2.832842534e+01 3.368404570e+00 1.082465256e+02 1.06 2.611560851e+01 3.105815968e+00 1.008292509e+02 1.08 2.402456010e+01 2.863181384e+00 9.386032796e+01 1.10 2.205324018e+01 2.638956245e+00 8.731362773e+01 1.12 2.019345071e+01 2.431710058e+00 8.116452800e+01 1.14 1.844174516e+01 2.240121440e+00 7.538982678e+01 1.16 1.680257718e+01 2.062972134e+00 6.996766059e+01 1.18 1.526351962e+01 1.899140499e+00 6.487742741e+01 1.20 1.382700593e+01 1.747594820e+00 6.009971412e+01 1.22 1.248643037e+01 1.607995855e+00 5.561622806e+01 1.24 1.124131513e+01 1.479868283e+00 5.140973259e+01 1.26 1.008447627e+01 1.361262898e+00 4.746398634e+01 1.28 9.018408314e+00 1.251450096e+00 4.376410729e+01 1.30 8.034659205e+00 1.149760417e+00 4.029577166e+01 1.32 7.130826453e+00 1.056976007e+00 3.704492637e+01 1.34 6.306543804e+00 9.710751006e-01 3.399836220e+01 1.36 5.556030669e+00 8.914609137e-01 3.114366317e+01 1.38 4.876085098e+00 8.184819819e-01 2.846915885e+01 1.40 4.263660121e+00 7.512597178e-01 2.596387959e+01 1.42 3.715599047e+00 6.889079256e-01 2.361751448e+01 1.44 3.228665361e+00 6.320158781e-01 2.142037179e+01 1.46 2.799566721e+00 5.793557351e-01 1.936336233e+01 1.48 2.424974253e+00 5.308986570e-01 1.743852960e+01 1.50 2.101538061e+00 4.864245113e-01 1.563896613e+01 1.52 1.825899686e+00 4.453299562e-01 1.395806692e+01 1.54 1.594702112e+00 4.077600194e-01 1.238948764e+01 1.56 1.404597765e+00 3.730256848e-01 1.092714273e+01 1.58 1.252958643e+00 3.412752147e-01 9.565202442e+00 1.60 1.135905664e+00 3.119959456e-01 8.298088742e+00 1.62 1.049912248e+00 2.851501476e-01 7.120470527e+00 1.64 9.922424545e-01 2.605256708e-01 6.027258080e+00 1.66 9.564444356e-01 2.378145869e-01 5.013597017e+00 1.68 9.248350111e-01 2.171471328e-01 4.074861789e+00 1.70 8.943978863e-01 1.980956424e-01 3.206648850e+00 1.72 8.650614064e-01 1.806102852e-01 2.404769582e+00 1.74 8.367912210e-01 1.646667207e-01 1.665243041e+00 1.76 8.095460921e-01 1.500099375e-01 9.842885951e-01 1.78 7.832680599e-01 1.365560140e-01 3.583185201e-01 1.80 7.579354244e-01 1.242976845e-01 -2.160694190e-01 1.82 7.335064617e-01 1.130711203e-01 -7.420993423e-01 1.84 7.099371230e-01 1.027832063e-01 -1.222824557e+00 1.86 6.871954096e-01 9.336496216e-02 -1.661134755e+00 1.88 6.652500366e-01 8.475541429e-02 -2.059763085e+00 1.90 6.440705480e-01 7.691564405e-02 -2.421293074e+00 1.92 6.236273965e-01 6.974710057e-02 -2.748165387e+00 1.94 6.038919969e-01 6.319724933e-02 -3.042684401e+00 1.96 5.848367568e-01 5.721675234e-02 -3.307024598e+00 1.98 5.664350915e-01 5.175948794e-02 -3.543236760e+00 2.00 5.486614253e-01 4.678250591e-02 -3.753253955e+00 2.02 5.314911834e-01 4.224593560e-02 -3.938897326e+00 2.04 5.149007761e-01 3.811286304e-02 -4.101881665e+00 2.06 4.988676235e-01 3.434918775e-02 -4.243820781e+00 2.08 4.833807576e-01 3.092346746e-02 -4.366232662e+00 2.10 4.684089119e-01 2.780675700e-02 -4.470544425e+00 2.12 4.539331648e-01 2.497244621e-02 -4.558097068e+00 2.14 4.399450184e-01 2.239609986e-02 -4.630150016e+00 2.16 4.264143435e-01 2.005530216e-02 -4.687885479e+00 2.18 4.133354177e-01 1.792950727e-02 -4.732412607e+00 2.20 4.006812778e-01 1.599989708e-02 -4.764771465e+00 2.22 3.884479869e-01 1.424924671e-02 -4.785936826e+00 2.24 3.766108551e-01 1.266741905e-02 -4.796821784e+00 2.26 3.651592980e-01 1.123429806e-02 -4.798281198e+00 2.28 3.540820134e-01 9.936234913e-03 -4.791114974e+00 2.30 3.433618522e-01 8.761208681e-03 -4.776071178e+00 2.32 3.329869341e-01 7.699624098e-03 -4.753849009e+00 2.34 3.229456415e-01 6.744006920e-03 -4.725101615e+00 2.36 3.132281481e-01 5.880648931e-03 -4.690438767e+00 2.38 3.038214732e-01 5.101263572e-03 -4.650429405e+00 2.40 2.947146335e-01 4.402160018e-03 -4.605604043e+00 2.42 2.858973443e-01 3.772852103e-03 -4.556457061e+00 2.44 2.773596342e-01 3.206221939e-03 -4.503448864e+00 2.46 2.690918472e-01 2.700494692e-03 -4.447007937e+00 2.48 2.610857014e-01 2.246083824e-03 -4.387532790e+00 2.50 2.533319872e-01 1.840108811e-03 -4.325393794e+00 2.52 2.458213684e-01 1.477771973e-03 -4.260934917e+00 2.54 2.385453829e-01 1.154413665e-03 -4.194475374e+00 2.56 2.314962747e-01 8.674079169e-04 -4.126311174e+00 2.58 2.246685140e-01 6.121167429e-04 -4.056716590e+00 2.60 2.180518682e-01 3.865798862e-04 -3.985945540e+00 2.62 2.116406187e-01 1.871036476e-04 -3.914232891e+00 2.64 2.054281539e-01 1.159310448e-05 -3.841795684e+00 2.66 1.994069055e-01 -1.423191751e-04 -3.768834291e+00 2.68 1.935717125e-01 -2.772256642e-04 -3.695533496e+00 2.70 1.879156938e-01 -3.941060146e-04 -3.622063506e+00 2.72 1.824326117e-01 -4.956320380e-04 -3.548580901e+00 2.74 1.771184384e-01 -5.830703386e-04 -3.475229513e+00 2.76 1.719659621e-01 -6.576119702e-04 -3.402141239e+00 2.78 1.669701864e-01 -7.209717106e-04 -3.329436795e+00 2.80 1.621268129e-01 -7.742585135e-04 -3.257226396e+00 2.82 1.574306787e-01 -8.182333314e-04 -3.185610376e+00 2.84 1.528766661e-01 -8.541736534e-04 -3.114679733e+00 2.86 1.484602861e-01 -8.829429120e-04 -3.044516613e+00 2.88 1.441771708e-01 -9.053123492e-04 -2.975194704e+00 2.90 1.400230753e-01 -9.219377231e-04 -2.906779571e+00 2.92 1.359938774e-01 -9.334786733e-04 -2.839328895e+00 2.94 1.320855776e-01 -9.405848768e-04 -2.772892631e+00 2.96 1.282942978e-01 -9.437776098e-04 -2.707513088e+00 2.98 1.246162800e-01 -9.435297104e-04 -2.643224906e+00 3.00 1.210484529e-01 -9.402691304e-04 -2.580054964e+00 3.02 1.175869525e-01 -9.343823970e-04 -2.518022190e+00 3.04 1.142281998e-01 -9.262179298e-04 -2.457137317e+00 3.06 1.109690737e-01 -9.160891947e-04 -2.397402587e+00 3.08 1.078070531e-01 -9.042776789e-04 -2.338811422e+00 3.10 1.047382020e-01 -8.910356833e-04 -2.281348120e+00 3.12 1.017603725e-01 -8.765889254e-04 -2.224987608e+00 3.14 9.887017427e-02 -8.611389547e-04 -2.169695301e+00 3.16 9.606535920e-02 -8.448653877e-04 -2.115427147e+00 3.18 9.334270133e-02 -8.279279672e-04 -2.062129889e+00 3.20 9.070048924e-02 -8.104684560e-04 -2.009741614e+00 3.22 8.813550520e-02 -7.926123729e-04 -1.958192616e+00 3.24 8.564549260e-02 -7.744705803e-04 -1.907406572e+00 3.26 8.322866059e-02 -7.561407621e-04 -1.857302008e+00 3.28 8.088228967e-02 -7.377103507e-04 -1.807793990e+00 3.30 7.860428010e-02 -7.192552511e-04 -1.758795934e+00 3.32 7.639258488e-02 -7.008407334e-04 -1.710221402e+00 3.34 7.424521008e-02 -6.825234626e-04 -1.661985767e+00 3.36 7.216021505e-02 -6.643571925e-04 -1.614007606e+00 3.38 7.013571229e-02 -6.463836712e-04 -1.566209746e+00 3.40 6.816986708e-02 -6.286361931e-04 -1.518519933e+00 3.42 6.626089705e-02 -6.111483246e-04 -1.470871140e+00 3.44 6.440707146e-02 -5.939512993e-04 -1.423201623e+00 3.46 6.260671045e-02 -5.770582125e-04 -1.375454861e+00 3.48 6.085818419e-02 -5.604934474e-04 -1.327579554e+00 3.50 5.915997583e-02 -5.442712722e-04 -1.279529872e+00 3.52 5.751073563e-02 -5.283960902e-04 -1.231266121e+00 3.54 5.590874835e-02 -5.128905733e-04 -1.182755963e+00 3.56 5.435263938e-02 -4.977448953e-04 -1.133976283e+00 3.58 5.284126361e-02 -4.829781299e-04 -1.084915699e+00 3.60 5.137295226e-02 -4.685788995e-04 -1.035577668e+00 3.62 4.994678409e-02 -4.545609266e-04 -9.859840232e-01 3.64 4.856113960e-02 -4.409096555e-04 -9.361787113e-01 3.66 4.721520338e-02 -4.276388036e-04 -8.862313886e-01 3.68 4.590748222e-02 -4.147305453e-04 -8.362404794e-01 3.70 4.463697138e-02 -4.021909714e-04 -7.863352440e-01 3.72 4.340264681e-02 -3.900107257e-04 -7.366763953e-01 3.74 4.220331444e-02 -3.781813268e-04 -6.874548619e-01 3.76 4.103796989e-02 -3.667074402e-04 -6.388884106e-01 3.78 3.990564304e-02 -3.555723171e-04 -5.912160265e-01 3.80 3.880543152e-02 -3.447699556e-04 -5.446901953e-01 3.82 3.773631382e-02 -3.343007568e-04 -4.995674881e-01 3.84 3.669738759e-02 -3.241508452e-04 -4.560981025e-01 3.86 3.568777456e-02 -3.143124465e-04 -4.145151845e-01 3.88 3.470662022e-02 -3.047783607e-04 -3.750248394e-01 3.90 3.375309359e-02 -2.955455468e-04 -3.377976835e-01 3.92 3.282638837e-02 -2.866017803e-04 -3.029626218e-01 3.94 3.192579152e-02 -2.779391401e-04 -2.706032708e-01 3.96 3.105047879e-02 -2.695500758e-04 -2.407571460e-01 3.98 3.019970774e-02 -2.614270258e-04 -2.134174468e-01 4.00 2.937275758e-02 -2.535624472e-04 -1.885369486e-01 4.02 2.856902866e-02 -2.459488647e-04 -1.660335713e-01 4.04 2.778777565e-02 -2.385799815e-04 -1.457969045e-01 4.06 2.702833119e-02 -2.314468752e-04 -1.276951234e-01 4.08 2.629016145e-02 -2.245423557e-04 -1.115816832e-01 4.10 2.554229592e-02 -2.178593488e-04 -9.730147838e-02 4.12 2.437608603e-02 -2.113909086e-04 -8.469625314e-02 4.14 2.272085045e-02 -2.051302272e-04 -7.360799706e-02 4.16 2.066133526e-02 -1.990706437e-04 -6.388335395e-02 4.18 1.829879749e-02 -1.932057256e-04 -5.537943566e-02 4.20 1.574287422e-02 -1.875300735e-04 -4.796178214e-02 4.22 1.310603351e-02 -1.820366164e-04 -4.150564888e-02 4.24 1.049936644e-02 -1.767193090e-04 -3.589675237e-02 4.26 8.026670665e-03 -1.715722751e-04 -3.103148073e-02 4.28 5.780450232e-03 -1.665910741e-04 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