# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Ni-H # implementation = 2013--Shim-J-H--V-Ni-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 2022-05-24 r H H H Ni H V Ni Ni Ni V V V 0.02 1.587728085e+02 -2.207494358e+02 4.550952943e+02 1.192811354e+03 1.577933802e+03 1.510171673e+02 0.04 1.403528597e+02 -2.025357393e+02 4.223284820e+02 1.123164104e+03 1.484501935e+03 1.431919595e+02 0.06 1.238255354e+02 -1.858028433e+02 3.916343506e+02 1.057435221e+03 1.396519487e+03 1.357122021e+02 0.08 1.090087897e+02 -1.704306899e+02 3.629138112e+02 9.954101043e+02 1.313670564e+03 1.285658731e+02 0.10 9.573737277e+01 -1.563093014e+02 3.360677370e+02 9.368856465e+02 1.235657066e+03 1.217408531e+02 0.12 8.386132883e+01 -1.433378536e+02 3.109978786e+02 8.816696230e+02 1.162197780e+03 1.152250565e+02 0.14 7.324461851e+01 -1.314238589e+02 2.876076017e+02 8.295801247e+02 1.093027504e+03 1.090065299e+02 0.16 6.376386642e+01 -1.204824248e+02 2.658024915e+02 7.804450146e+02 1.027896214e+03 1.030735260e+02 0.18 5.530722044e+01 -1.104355815e+02 2.454908331e+02 7.341014131e+02 9.665682584e+02 9.741455764e+01 0.20 4.777330656e+01 -1.012116867e+02 2.265839725e+02 6.903952110e+02 9.088215970e+02 9.201843563e+01 0.22 4.107028109e+01 -9.274487802e+01 2.089965937e+02 6.491806072e+02 8.544470660e+02 8.687429549e+01 0.24 3.511496510e+01 -8.497457987e+01 1.926469100e+02 6.103196690e+02 8.032476768e+02 8.197161421e+01 0.26 2.983205331e+01 -7.784506279e+01 1.774567844e+02 5.736819179e+02 7.550379474e+02 7.730021991e+01 0.28 2.515339742e+01 -7.130503419e+01 1.633517988e+02 5.391439342e+02 7.096432613e+02 7.285029603e+01 0.30 2.101735021e+01 -6.530727307e+01 1.502612700e+02 5.065889833e+02 6.668992571e+02 6.861238124e+01 0.32 1.736816824e+01 -5.980829743e+01 1.381182269e+02 4.759066620e+02 6.266512475e+02 6.457736621e+01 0.34 1.415547017e+01 -5.476805653e+01 1.268593588e+02 4.469925618e+02 5.887536637e+02 6.073648807e+01 0.36 1.133374078e+01 -5.014965598e+01 1.164249344e+02 4.197479508e+02 5.530695294e+02 5.708132306e+01 0.38 8.861880941e+00 -4.591910374e+01 1.067587015e+02 3.940794720e+02 5.194699602e+02 5.360377810e+01 0.40 6.702798512e+00 -4.204507665e+01 9.780777400e+01 3.698988563e+02 4.878336879e+02 5.029608143e+01 0.42 4.823034250e+00 -3.849871087e+01 8.952250243e+01 3.471226525e+02 4.580466114e+02 4.715077277e+01 0.44 3.192423260e+00 -3.525340599e+01 8.185634099e+01 3.256719694e+02 4.300013704e+02 4.416069316e+01 0.46 1.783786478e+00 -3.228464682e+01 7.476570752e+01 3.054722322e+02 4.035969425e+02 4.131897467e+01 0.48 5.726492798e-01 -2.956984166e+01 6.820983964e+01 2.864529525e+02 3.787382637e+02 3.861903011e+01 0.50 -4.630128582e-01 -2.708817086e+01 6.215065241e+01 2.685475082e+02 3.553358693e+02 3.605454279e+01 0.52 -1.343006597e+00 -2.482045011e+01 5.655259502e+01 2.516929375e+02 3.333055565e+02 3.361945653e+01 0.54 -2.085131742e+00 -2.274900516e+01 5.138250970e+01 2.358297418e+02 3.125680660e+02 3.130796578e+01 0.56 -2.705372123e+00 -2.085755532e+01 4.660949497e+01 2.209016998e+02 2.930487832e+02 2.911450607e+01 0.58 -3.218069944e+00 -1.913110910e+01 4.220477127e+01 2.068556909e+02 2.746774565e+02 2.703374468e+01 0.60 -3.636083580e+00 -1.755586795e+01 3.814155202e+01 1.936415290e+02 2.573879340e+02 2.506057161e+01 0.62 -3.970930620e+00 -1.611913818e+01 3.439491988e+01 1.812118035e+02 2.411179151e+02 2.319009087e+01 0.64 -4.232918342e+00 -1.480925226e+01 3.094170737e+01 1.695217297e+02 2.258087180e+02 2.141761202e+01 0.66 -4.431261435e+00 -1.361549581e+01 2.776038402e+01 1.585290070e+02 2.114050619e+02 1.973864204e+01 0.68 -4.574188976e+00 -1.252804137e+01 2.483094867e+01 1.481936844e+02 1.978548621e+02 1.814887751e+01 0.70 -4.669041708e+00 -1.153788808e+01 2.213482717e+01 1.384780332e+02 1.851090387e+02 1.664419699e+01 0.72 -4.722359688e+00 -1.063680439e+01 1.965477629e+01 1.293464264e+02 1.731213368e+02 1.522065381e+01 0.74 -4.739962061e+00 -9.817274694e+00 1.737479263e+01 1.207652243e+02 1.618481584e+02 1.387446902e+01 0.76 -4.727019306e+00 -9.072448087e+00 1.528002702e+01 1.127026672e+02 1.512484043e+02 1.260202469e+01 0.78 -4.688118354e+00 -8.396087514e+00 1.335670434e+01 1.051287719e+02 1.412833267e+02 1.139985737e+01 0.80 -4.627321866e+00 -7.782520269e+00 1.159204803e+01 9.801523575e+01 1.319163903e+02 1.026465193e+01 0.82 -4.548221675e+00 -7.226588154e+00 9.974209579e+00 9.133534456e+01 1.231131429e+02 9.193235522e+00 0.84 -4.453987046e+00 -6.723597526e+00 8.492202711e+00 8.506388560e+01 1.148410932e+02 8.182571815e+00 0.86 -4.347408527e+00 -6.269270272e+00 7.135841630e+00 7.917706566e+01 1.070695967e+02 7.229755476e+00 0.88 -4.230937334e+00 -5.859695163e+00 5.895683703e+00 7.365243312e+01 9.976974878e+01 6.332006838e+00 0.90 -4.106721004e+00 -5.491281174e+00 4.762975944e+00 6.846880428e+01 9.291428403e+01 5.486666779e+00 0.92 -3.976635655e+00 -5.160713787e+00 3.729605080e+00 6.360619378e+01 8.647748190e+01 4.691191808e+00 0.94 -3.842314925e+00 -4.864914578e+00 2.788051306e+00 5.904574855e+01 8.043507803e+01 3.943149334e+00 0.96 -3.705176177e+00 -4.601005812e+00 1.931345134e+00 5.476968540e+01 7.476418106e+01 3.240213128e+00 0.98 -3.566444113e+00 -4.366280434e+00 1.153027316e+00 5.076123207e+01 6.944319443e+01 2.580158955e+00 1.00 -3.427171940e+00 -4.158177769e+00 4.471117281e-01 4.700457120e+01 6.445174269e+01 1.960860382e+00 1.02 -3.288260538e+00 -3.974265618e+00 -1.919492094e-01 4.348478763e+01 5.977060245e+01 1.380284749e+00 1.04 -3.150475631e+00 -3.812228172e+00 -7.692965449e-01 4.018781833e+01 5.538163725e+01 8.364892966e-01 1.06 -3.014463204e+00 -3.669859338e+00 -1.289694467e+00 3.710040502e+01 5.126773625e+01 3.276174508e-01 1.08 -2.880763419e+00 -3.545060944e+00 -1.757557901e+00 3.421004959e+01 4.741275662e+01 -1.481047516e-01 1.10 -2.749823028e+00 -3.435844406e+00 -2.176978006e+00 3.150497168e+01 4.380146919e+01 -5.923720910e-01 1.12 -2.622006534e+00 -3.340334960e+00 -2.551745836e+00 2.897406865e+01 4.041950719e+01 -1.006803459e+00 1.14 -2.497606209e+00 -3.256777275e+00 -2.885374300e+00 2.660687783e+01 3.725331813e+01 -1.392945024e+00 1.16 -2.376851016e+00 -3.183541077e+00 -3.181118438e+00 2.439354062e+01 3.429011822e+01 -1.752273266e+00 1.18 -2.259914611e+00 -3.119126071e+00 -3.441994261e+00 2.232476874e+01 3.151784949e+01 -2.086197892e+00 1.20 -2.146922504e+00 -3.062165273e+00 -3.670796191e+00 2.039181222e+01 2.892513936e+01 -2.396064637e+00 1.22 -2.037958404e+00 -3.011426185e+00 -3.870113190e+00 1.858642913e+01 2.650126241e+01 -2.683157949e+00 1.24 -1.933069915e+00 -2.965809746e+00 -4.042343732e+00 1.690085701e+01 2.423610440e+01 -2.948703568e+00 1.26 -1.832273585e+00 -2.924346898e+00 -4.189709658e+00 1.532778587e+01 2.212012823e+01 -3.193871000e+00 1.28 -1.735559386e+00 -2.886193008e+00 -4.314268996e+00 1.386033261e+01 2.014434179e+01 -3.419775886e+00 1.30 -1.642894707e+00 -2.850620567e+00 -4.417927864e+00 1.249201693e+01 1.830026770e+01 -3.627482287e+00 1.32 -1.554227879e+00 -2.817010463e+00 -4.502451474e+00 1.121673847e+01 1.657991466e+01 -3.818004858e+00 1.34 -1.469491288e+00 -2.784842360e+00 -4.569474334e+00 1.002875527e+01 1.497575031e+01 -3.992310948e+00 1.36 -1.388604137e+00 -2.753684657e+00 -4.620509704e+00 8.922663464e+00 1.348067582e+01 -4.151322603e+00 1.38 -1.311474865e+00 -2.723184316e+00 -4.656958349e+00 7.893377946e+00 1.208800162e+01 -4.295918490e+00 1.40 -1.238003272e+00 -2.693057004e+00 -4.680116660e+00 6.936114254e+00 1.079142462e+01 -4.426935741e+00 1.42 -1.168082395e+00 -2.663077730e+00 -4.691184174e+00 6.046371406e+00 9.585006715e+00 -4.545171717e+00 1.44 -1.101600130e+00 -2.633072169e+00 -4.691270551e+00 5.219915641e+00 8.463154322e+00 -4.651385693e+00 1.46 -1.038440654e+00 -2.602908804e+00 -4.681402031e+00 4.452765144e+00 7.420599198e+00 -4.746300485e+00 1.48 -9.784856585e-01 -2.572491907e+00 -4.662527440e+00 3.741175568e+00 6.452380236e+00 -4.830603989e+00 1.50 -9.216154114e-01 -2.541755367e+00 -4.635523741e+00 3.081626363e+00 5.553826252e+00 -4.904950662e+00 1.52 -8.677096762e-01 -2.510657348e+00 -4.601201197e+00 2.470807911e+00 4.720539783e+00 -4.969962939e+00 1.54 -8.166484935e-01 -2.479175710e+00 -4.560308157e+00 1.905609328e+00 3.948381715e+00 -5.026232581e+00 1.56 -7.683128468e-01 -2.447304108e+00 -4.513535497e+00 1.383106971e+00 3.233456782e+00 -5.074321964e+00 1.58 -7.225852274e-01 -2.415048739e+00 -4.461520750e+00 9.005536093e-01 2.572099893e+00 -5.114765309e+00 1.60 -6.793501018e-01 -2.382425601e+00 -4.404851934e+00 4.553681656e-01 1.960863165e+00 -5.148069851e+00 1.62 -6.384943027e-01 -2.349458237e+00 -4.344071118e+00 4.512605829e-02 1.396503707e+00 -5.174716958e+00 1.64 -5.999073469e-01 -2.316175875e+00 -4.279677731e+00 -3.324499034e-01 8.759720975e-01 -5.195163188e+00 1.66 -5.634816893e-01 -2.282611901e+00 -4.212131650e+00 -6.794981412e-01 3.964014534e-01 -5.209841297e+00 1.68 -5.291129240e-01 -2.248802615e+00 -4.141856064e+00 -9.980264044e-01 -4.490283491e-02 -5.219161191e+00 1.70 -4.966999360e-01 -2.214786226e+00 -4.069240159e+00 -1.289919422e+00 -4.504728190e-01 -5.223510834e+00 1.72 -4.661450110e-01 -2.180602037e+00 -3.994641611e+00 -1.556946127e+00 -8.226871699e-01 -5.223257100e+00 1.74 -4.373539102e-01 -2.146289792e+00 -3.918388928e+00 -1.800766434e+00 -1.163779803e+00 -5.218746579e+00 1.76 -4.102359116e-01 -2.111889149e+00 -3.840783632e+00 -2.022937664e+00 -1.475848042e+00 -5.210306334e+00 1.78 -3.847038264e-01 -2.077439271e+00 -3.762102321e+00 -2.224920574e+00 -1.760860309e+00 -5.198244616e+00 1.80 -3.606739909e-01 -2.042978497e+00 -3.682598591e+00 -2.408085045e+00 -2.020663351e+00 -5.182851529e+00 1.82 -3.380662391e-01 -2.008544084e+00 -3.602504863e+00 -2.573715456e+00 -2.256989080e+00 -5.164399653e+00 1.84 -3.168038593e-01 -1.974172015e+00 -3.522034101e+00 -2.723015744e+00 -2.471460990e+00 -5.143144626e+00 1.86 -2.968135356e-01 -1.939896845e+00 -3.441381446e+00 -2.857114175e+00 -2.665600199e+00 -5.119325684e+00 1.88 -2.780252794e-01 -1.905751598e+00 -3.360725761e+00 -2.977067876e+00 -2.840831148e+00 -5.093166158e+00 1.90 -2.603723502e-01 -1.871767684e+00 -3.280231109e+00 -3.083867090e+00 -2.998486934e+00 -5.064873939e+00 1.92 -2.437911694e-01 -1.837974851e+00 -3.200048149e+00 -3.178439218e+00 -3.139814342e+00 -5.034641907e+00 1.94 -2.282212287e-01 -1.804401156e+00 -3.120315474e+00 -3.261652649e+00 -3.265978569e+00 -5.002648325e+00 1.96 -2.136049930e-01 -1.771072953e+00 -3.041160864e+00 -3.334320363e+00 -3.378067651e+00 -4.969057210e+00 1.98 -1.998878007e-01 -1.738014891e+00 -2.962702471e+00 -3.397203358e+00 -3.477096641e+00 -4.934018672e+00 2.00 -1.870177617e-01 -1.705249939e+00 -2.885049908e+00 -3.451013876e+00 -3.564011535e+00 -4.897669243e+00 2.02 -1.749456539e-01 -1.672799400e+00 -2.808305231e+00 -3.496418444e+00 -3.639692977e+00 -4.860132188e+00 2.04 -1.636248194e-01 -1.640682948e+00 -2.732563807e+00 -3.534040739e+00 -3.704959780e+00 -4.821517812e+00 2.06 -1.530110614e-01 -1.608918670e+00 -2.657915016e+00 -3.564464279e+00 -3.760572271e+00 -4.781923770e+00 2.08 -1.430625407e-01 -1.577523104e+00 -2.584442787e+00 -3.588234936e+00 -3.807235502e+00 -4.741435391e+00 2.10 -1.337396745e-01 -1.546511289e+00 -2.512225922e+00 -3.605863293e+00 -3.845602362e+00 -4.700126026e+00 2.12 -1.250050366e-01 -1.515896820e+00 -2.441338201e+00 -3.617826839e+00 -3.876276601e+00 -4.658057430e+00 2.14 -1.168232595e-01 -1.485691896e+00 -2.371848237e+00 -3.624572014e+00 -3.899815815e+00 -4.615280199e+00 2.16 -1.091609392e-01 -1.455907380e+00 -2.303819101e+00 -3.626516112e+00 -3.916734408e+00 -4.571834264e+00 2.18 -1.019865415e-01 -1.426552854e+00 -2.237307722e+00 -3.624049053e+00 -3.927506554e+00 -4.527749469e+00 2.20 -9.527031255e-02 -1.397636674e+00 -2.172364120e+00 -3.617535035e+00 -3.932569171e+00 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