# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2013--Gao-H-Otero-de-la-Roza-A-Aouadi-S-M-et-al--AgTaO3 # implementation = 2013--Gao-H--AgTaO3--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 Ag Ag Ag O Ag Ta O O O Ta Ta Ta 0.02 1.262872129e+06 2.244275087e+05 1.939299579e+06 4.274400609e+04 3.433121727e+05 2.977614954e+06 0.04 5.230003670e+05 9.634229846e+04 7.962923187e+05 2.033718466e+04 1.454100973e+05 1.212024722e+06 0.06 2.934809627e+05 5.584991745e+04 4.436443299e+05 1.296303128e+04 8.322239870e+04 6.702591571e+05 0.08 1.881271061e+05 3.692316424e+04 2.825517962e+05 9.345905499e+03 5.432608342e+04 4.239646875e+05 0.10 1.300517996e+05 2.630804946e+04 1.941366995e+05 7.205877730e+03 3.821175059e+04 2.893801115e+05 0.12 9.441813413e+04 1.968180382e+04 1.401142195e+05 5.791642969e+03 2.821033732e+04 2.075022230e+05 0.14 7.095832755e+04 1.524114957e+04 1.046982415e+05 4.785952441e+03 2.154792391e+04 1.540622084e+05 0.16 5.472638293e+04 1.211079900e+04 8.030009935e+04 4.032764362e+03 1.688147439e+04 1.174159569e+05 0.18 4.307375193e+04 9.819074549e+03 6.286286904e+04 3.446792544e+03 1.348873369e+04 9.134850988e+04 0.20 3.446709783e+04 8.091375084e+03 5.004153500e+04 2.977617761e+03 1.094993627e+04 7.227324521e+04 0.22 2.796414164e+04 6.758005019e+03 4.039749010e+04 2.593545594e+03 9.006082472e+03 5.799393693e+04 0.24 2.295808416e+04 5.709006880e+03 3.300618185e+04 2.273635839e+03 7.489617254e+03 4.710225175e+04 0.26 1.904326703e+04 4.870340941e+03 2.725099397e+04 2.003470045e+03 6.287920544e+03 3.866135587e+04 0.28 1.594012090e+04 4.190551049e+03 2.270812564e+04 1.772768147e+03 5.322887196e+03 3.202924810e+04 0.30 1.345106833e+04 3.632920998e+03 1.907896953e+04 1.573979336e+03 4.538920805e+03 2.675502246e+04 0.32 1.143349949e+04 3.170663117e+03 1.614868886e+04 1.401413711e+03 3.895570757e+03 2.251536300e+04 0.34 9.782611605e+03 2.783859121e+03 1.375993365e+04 1.250687695e+03 3.362851728e+03 1.907429004e+04 0.36 8.420178536e+03 2.457454076e+03 1.179565960e+04 1.118358561e+03 2.918175380e+03 1.625688557e+04 0.38 7.287009418e+03 2.179905233e+03 1.016760861e+04 1.001676806e+03 2.544284775e+03 1.393170965e+04 0.40 6.337770781e+03 1.942250462e+03 8.808414822e+03 8.984141578e+02 2.227831392e+03 1.199877781e+04 0.42 5.537362365e+03 1.737452719e+03 7.666091885e+03 8.066773399e+02 1.958374916e+03 1.038118622e+04 0.44 4.858337307e+03 1.559930402e+03 6.700118780e+03 7.130832551e+02 1.727667704e+03 9.019181711e+03 0.46 4.279038257e+03 1.405215501e+03 5.878619667e+03 6.150881465e+02 1.529134853e+03 7.865901810e+03 0.48 3.782232812e+03 1.269701218e+03 5.176305243e+03 5.206752758e+02 1.357491151e+03 6.884274397e+03 0.50 3.354102584e+03 1.150453295e+03 4.572952198e+03 4.342100889e+02 1.208455355e+03 6.044734835e+03 0.52 2.983486167e+03 1.045067337e+03 4.052268066e+03 3.577258947e+02 1.078534672e+03 5.323526948e+03 0.54 2.661306683e+03 9.515598269e+02 3.601035465e+03 2.917805705e+02 9.648605499e+02 4.701426072e+03 0.56 2.380134977e+03 8.682840726e+02 3.208461127e+03 2.360403482e+02 8.650623973e+02 4.162770572e+03 0.58 2.133853558e+03 7.938648410e+02 2.865676543e+03 1.896723613e+02 7.771696455e+02 3.694721058e+03 0.60 1.917396038e+03 7.271471156e+02 2.565351925e+03 1.516035230e+02 6.995351930e+02 3.286689270e+03 0.62 1.726543648e+03 6.671556322e+02 2.301395558e+03 1.206864730e+02 6.307751282e+02 2.929894448e+03 0.64 1.557765241e+03 6.130627083e+02 2.068718024e+03 9.580147923e+01 5.697209408e+02 2.617016278e+03 0.66 1.408090683e+03 5.641625018e+02 1.863046103e+03 7.591475797e+01 5.153813941e+02 2.341921569e+03 0.68 1.275010047e+03 5.198502919e+02 1.680774937e+03 6.010768824e+01 4.669119186e+02 2.099447591e+03 0.70 1.156392893e+03 4.796057066e+02 1.518849906e+03 4.758709344e+01 4.235899039e+02 1.885229286e+03 0.72 1.050423263e+03 4.429790718e+02 1.374671692e+03 3.768368686e+01 3.847946413e+02 1.695560643e+03 0.74 9.555470588e+02 4.095802447e+02 1.246019569e+03 2.984356975e+01 3.499909573e+02 1.527282855e+03 0.76 8.704292223e+02 3.790694338e+02 1.130989078e+03 2.361609300e+01 3.187157927e+02 1.377693588e+03 0.78 7.939187213e+02 3.511496177e+02 1.027941146e+03 1.864027064e+01 2.905671434e+02 1.244473004e+03 0.80 7.250197835e+02 3.255602542e+02 9.354603355e+02 1.463114019e+01 2.651949062e+02 1.125623121e+03 0.82 6.628681536e+02 3.020720394e+02 8.523204269e+02 1.136691100e+01 2.422932671e+02 1.019417890e+03 0.84 6.067114117e+02 2.804825214e+02 7.774559192e+02 8.677360876e+00 2.215943452e+02 9.243618880e+02 0.86 5.558925862e+02 2.606124157e+02 7.099383239e+02 6.433685169e+00 2.028628643e+02 8.391559868e+02 0.88 5.098364571e+02 2.423024970e+02 6.489563658e+02 4.539835205e+00 1.858916661e+02 7.626687146e+02 0.90 4.680380587e+02 2.254109674e+02 5.937993795e+02 2.925279711e+00 1.704981236e+02 6.939122525e+02 0.92 4.300529947e+02 2.098112199e+02 5.438433313e+02 1.539063143e+00 1.558672711e+02 6.320222458e+02 0.94 3.954892481e+02 1.953899310e+02 4.985390071e+02 3.450057896e-01 1.412003667e+02 5.762407597e+02 0.96 3.640002311e+02 1.820454282e+02 4.574019965e+02 -6.821612931e-01 1.269453444e+02 5.259018372e+02 0.98 3.352788672e+02 1.696862877e+02 4.200041688e+02 -1.561075981e+00 1.134007924e+02 4.804192229e+02 1.00 3.090525353e+02 1.582301268e+02 3.859663970e+02 -2.307920152e+00 1.007431015e+02 4.392758924e+02 1.02 2.850787372e+02 1.476025596e+02 3.549523262e+02 -2.937300681e+00 8.906173054e+01 4.020150966e+02 1.04 2.631413730e+02 1.377362920e+02 3.266630211e+02 -3.462395034e+00 7.838552139e+01 3.682326779e+02 1.06 2.430475304e+02 1.285703346e+02 3.008323557e+02 -3.895082165e+00 6.870217691e+01 3.375704600e+02 1.08 2.246247088e+02 1.200493159e+02 2.772286524e+02 -4.246061920e+00 5.997254508e+01 3.097105476e+02 1.10 2.077184135e+02 1.121228824e+02 2.549365001e+02 -4.524963923e+00 5.214097428e+01 2.843712781e+02 1.12 1.921900647e+02 1.047451717e+02 2.330402736e+02 -4.740446840e+00 4.514271310e+01 2.609085641e+02 1.14 1.779151757e+02 9.787434993e+01 2.119564110e+02 -4.900288861e+00 3.890910126e+01 2.379761495e+02 1.16 1.647817635e+02 9.147220357e+01 1.919736814e+02 -5.011470133e+00 3.337112215e+01 2.158651945e+02 1.18 1.526889557e+02 8.550382341e+01 1.732642011e+02 -5.080247858e+00 2.846175184e+01 1.948732507e+02 1.20 1.415457712e+02 7.984587037e+01 1.559143367e+02 -5.112224664e+00 2.411743376e+01 1.751824620e+02 1.22 1.312700469e+02 7.423220020e+01 1.399485066e+02 -5.112410863e+00 2.027892745e+01 1.568889681e+02 1.24 1.217874933e+02 6.872137669e+01 1.253474044e+02 -5.085281087e+00 1.689171710e+01 1.400259187e+02 1.26 1.130308621e+02 6.337564649e+01 1.120618501e+02 -5.034825820e+00 1.390611784e+01 1.245812623e+02 1.28 1.049392093e+02 5.824020314e+01 1.000232278e+02 -4.964598258e+00 1.127718133e+01 1.105114097e+02 1.30 9.745724447e+01 5.334671403e+01 8.915126583e+01 -4.877756905e+00 8.964474320e+00 9.775164937e+01 1.32 9.053475226e+01 4.871607184e+01 7.935975851e+01 -4.777104281e+00 6.931782909e+00 8.622401518e+01 1.34 8.412607996e+01 4.436056654e+01 7.056070122e+01 -4.665122076e+00 5.146779709e+00 7.584316002e+01 1.36 7.818968112e+01 4.028562366e+01 6.266721008e+01 -4.544003075e+00 3.580679236e+00 6.652067847e+01 1.38 7.268770928e+01 3.649121434e+01 5.559551716e+01 -4.415680123e+00 2.207898452e+00 5.816822733e+01 1.40 6.758563631e+01 3.297301312e+01 4.926626919e+01 -4.281852405e+00 1.005733068e+00 5.069972095e+01 1.42 6.284145553e+01 2.972335812e+01 4.360530685e+01 -4.144009273e+00 -4.594420987e-02 4.403281941e+01 1.44 5.811417804e+01 2.673205328e+01 3.854406232e+01 -4.003451831e+00 -9.649604089e-01 3.808988120e+01 1.46 5.335556554e+01 2.398704142e+01 3.401968089e+01 -3.861312502e+00 -1.767093068e+00 3.279851452e+01 1.48 4.867825131e+01 2.147496937e+01 2.997494812e+01 -3.718572721e+00 -2.466295512e+00 2.809183223e+01 1.50 4.416168653e+01 1.918166132e+01 2.635808408e+01 -3.576078960e+00 -3.074897947e+00 2.390849164e+01 1.52 3.985978444e+01 1.709251291e+01 2.312245146e+01 -3.434557206e+00 -3.603786199e+00 2.019258196e+01 1.54 3.580684024e+01 1.519281608e+01 2.022621209e+01 -3.294626052e+00 -4.062560158e+00 1.689340737e+01 1.56 3.202223184e+01 1.346802330e+01 1.763195739e+01 -3.156808510e+00 -4.459674006e+00 1.396520231e+01 1.58 2.851413843e+01 1.190395846e+01 1.530633127e+01 -3.021542680e+00 -4.802560302e+00 1.136680635e+01 1.60 2.528246899e+01 1.048698090e+01 1.321965821e+01 -2.889191360e+00 -5.097739824e+00 9.061319034e+00 1.62 2.232115684e+01 9.204108733e+00 1.134558556e+01 -2.760050717e+00 -5.350918930e+00 7.015749382e+00 1.64 1.961994663e+01 8.043106786e+00 9.660745603e+00 -2.634358083e+00 -5.567076001e+00 5.200670802e+00 1.66 1.716577608e+01 6.992544345e+00 8.144440743e+00 -2.512298972e+00 -5.750538368e+00 3.589888527e+00 1.68 1.494383514e+01 6.041827325e+00 6.778353647e+00 -2.394013384e+00 -5.905050934e+00 2.160124457e+00 1.70 1.293836939e+01 5.181209206e+00 5.546282601e+00 -2.279601467e+00 -6.033837554e+00 8.907223111e-01 1.72 1.113328121e+01 4.401784627e+00 4.433901770e+00 -2.169128593e+00 -6.139656108e+00 -2.366253875e-01 1.74 9.512572051e+00 3.695469177e+00 3.428545334e+00 -2.062629904e+00 -6.224848048e+00 -1.238127985e+00 1.76 8.060660236e+00 3.054968506e+00 2.519014121e+00 -1.960114380e+00 -6.291383146e+00 -2.128125260e+00 1.78 6.762602129e+00 2.473739501e+00 1.695403151e+00 -1.861568474e+00 -6.340900758e+00 -2.919294598e+00 1.80 5.604238595e+00 1.945945902e+00 9.489483916e-01 -1.766959359e+00 -6.374787632e+00 -3.622837869e+00 1.82 4.572284363e+00 1.466410348e+00 2.718910052e-01 -1.676237813e+00 -6.394312350e+00 -4.248649258e+00 1.84 3.654374168e+00 1.030564520e+00 -3.426426011e-01 -1.589340793e+00 -6.400665061e+00 -4.805465484e+00 1.86 2.839076628e+00 6.343987218e-01 -9.007465317e-01 -1.506193718e+00 -6.394961997e+00 -5.300999805e+00 1.88 2.115884469e+00 2.744119475e-01 -1.407828483e+00 -1.426712486e+00 -6.378249456e+00 -5.742061259e+00 1.90 1.475187829e+00 -5.243676801e-02 -1.868691555e+00 -1.350805271e+00 -6.351507590e+00 -6.134660526e+00 1.92 9.082358563e-01 -3.487753916e-01 -2.287606077e+00 -1.278374094e+00 -6.315654005e+00 -6.484103730e+00 1.94 4.070906257e-01 -6.168934508e-01 -2.668372625e+00 -1.209316217e+00 -6.271547188e+00 -6.795075411e+00 1.96 -3.542355176e-02 -8.588849206e-01 -3.014377279e+00 -1.143525359e+00 -6.219989763e+00 -7.071711837e+00 1.98 -4.257731026e-01 -1.076705586e+00 -3.328640069e+00 -1.080892761e+00 -6.161731583e+00 -7.317665690e+00 2.00 -7.697687202e-01 -1.272182347e+00 -3.613857447e+00 -1.021308119e+00 -6.097472670e+00 -7.536163098e+00 2.02 -1.072618183e+00 -1.447021122e+00 -3.872439534e+00 -9.646603868e-01 -6.027866007e+00 -7.730053889e+00 2.04 -1.338977560e+00 -1.602814270e+00 -4.106542808e+00 -9.108384758e-01 -5.953520187e+00 -7.901855841e+00 2.06 -1.573000172e+00 -1.741047578e+00 -4.318098804e+00 -8.597318523e-01 -5.875001934e+00 -8.053793646e+00 2.08 -1.778382921e+00 -1.863106835e+00 -4.508839345e+00 -8.112310501e-01 -5.792838486e+00 -8.187833206e+00 2.10 -1.958409718e+00 -1.970284008e+00 -4.680318750e+00 -7.652281045e-01 -5.707519870e+00 -8.305711821e+00 2.12 -2.115991921e+00 -2.063783056e+00 -4.833933411e+00 -7.216169170e-01 -5.619501044e+00 -8.408964774e+00 2.14 -2.253705744e+00 -2.144725397e+00 -4.970939101e+00 -6.802935592e-01 -5.529203944e+00 -8.498948749e+00 2.16 -2.373826672e+00 -2.214155048e+00 -5.092471649e+00 -6.411565219e-01 -5.437019413e+00 -8.576862464e+00 2.18 -2.478361003e+00 -2.273043462e+00 -5.199585798e+00 -6.041069163e-01 -5.343309039e+00 -8.643764865e+00 2.20 -2.569074607e+00 -2.322294069e+00 -5.293275074e+00 -5.690486330e-01 -5.248406891e+00 -8.700591190e+00 2.22 -2.647519084e+00 -2.362746559e+00 -5.374475452e+00 -5.358884638e-01 -5.152621165e+00 -8.748167159e+00 2.24 -2.715055455e+00 -2.395180896e+00 -5.444068318e+00 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