# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2020--Miraz-A-S-M-Dhariwal-N-Meng-W-J-et-al--Cu-N-Ti # implementation = 2020--Miraz-A-S-M--Cu-N-Ti--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 Cu Cu Cu N Cu Ti N N N Ti Ti Ti 0.02 4.954855463e+05 1.233710373e+05 3.780962293e+05 3.166290767e+04 9.469830845e+04 2.884616398e+05 0.04 2.067632362e+05 5.285199022e+04 1.585020158e+05 1.439315082e+04 4.103901606e+04 1.214530150e+05 0.06 1.175233702e+05 3.074928567e+04 9.043321753e+04 8.867308022e+03 2.415116111e+04 6.953703691e+04 0.08 7.617750750e+04 2.037087637e+04 5.881401516e+04 6.210198051e+03 1.618495977e+04 4.535896553e+04 0.10 5.319508111e+04 1.452865356e+04 4.119734562e+04 4.674930140e+03 1.167839787e+04 3.185743318e+04 0.12 3.898342259e+04 1.087129122e+04 3.028011689e+04 3.686292971e+03 8.842085876e+03 2.347295338e+04 0.14 2.955559035e+04 8.414671537e+03 2.302243378e+04 3.001728748e+03 6.925874380e+03 1.788788259e+04 0.16 2.298240246e+04 6.679651574e+03 1.795149476e+04 2.502242163e+03 5.563958975e+03 1.397786821e+04 0.18 1.822711118e+04 5.407403915e+03 1.427499791e+04 2.123084310e+03 4.558452460e+03 1.113741033e+04 0.20 1.468767538e+04 4.446969672e+03 1.153245691e+04 1.826230149e+03 3.793787631e+03 9.014280511e+03 0.22 1.199296301e+04 3.704919211e+03 9.439775872e+03 1.587987914e+03 3.198349552e+03 7.390999153e+03 0.24 9.903151175e+03 3.120636089e+03 7.813220775e+03 1.392881568e+03 2.725615172e+03 6.126801749e+03 0.26 8.257272485e+03 2.653254592e+03 6.529354170e+03 1.230401351e+03 2.344175601e+03 5.127034556e+03 0.28 6.943871849e+03 2.274334926e+03 5.502613503e+03 1.093173888e+03 2.032136702e+03 4.326019673e+03 0.30 5.883768043e+03 1.963553798e+03 4.672136175e+03 9.758819852e+02 1.773822962e+03 3.676983969e+03 0.32 5.019479477e+03 1.706058731e+03 3.993676880e+03 8.745997566e+02 1.557753143e+03 3.145879717e+03 0.34 4.308502491e+03 1.490785245e+03 3.434469057e+03 7.863688819e+02 1.375352370e+03 2.707455602e+03 0.36 3.718909375e+03 1.309353995e+03 2.969858983e+03 7.089204016e+02 1.220107905e+03 2.342682689e+03 0.38 3.226384064e+03 1.155327254e+03 2.581038376e+03 6.404867994e+02 1.086999897e+03 2.037019988e+03 0.40 2.812181450e+03 1.023696168e+03 2.253482662e+03 5.796720865e+02 9.721086877e+02 1.779219299e+03 0.42 2.461694803e+03 9.105199244e+02 1.975853871e+03 5.253600699e+02 8.723383596e+02 1.560485135e+03 0.44 2.163430792e+03 8.126667359e+02 1.739214994e+03 4.766482090e+02 7.852181686e+02 1.373872666e+03 0.46 1.908265909e+03 7.276251856e+02 1.536459444e+03 4.327991617e+02 7.087578088e+02 1.213850103e+03 0.48 1.688899407e+03 6.533647655e+02 1.361890800e+03 3.932047152e+02 6.413403143e+02 1.075975993e+03 0.50 1.499445359e+03 5.882313175e+02 1.210909028e+03 3.573585280e+02 5.816416689e+02 9.566579843e+02 0.52 1.335125744e+03 5.308678921e+02 1.079774062e+03 3.248353176e+02 5.285698756e+02 8.529708255e+02 0.54 1.192036898e+03 4.801541350e+02 9.653977891e+02 2.952723100e+02 4.812182161e+02 7.625174732e+02 0.56 1.066970126e+03 4.351594045e+02 8.622970567e+02 2.699865274e+02 4.388290360e+02 6.833220869e+02 0.58 9.572730267e+02 3.951062659e+02 7.677618000e+02 2.492134782e+02 4.007654895e+02 6.137470464e+02 0.60 8.607412268e+02 3.593417769e+02 6.817204767e+02 2.278080336e+02 3.664892693e+02 5.524279673e+02 0.62 7.755333430e+02 3.273147577e+02 6.038707939e+02 2.043652647e+02 3.355429362e+02 4.982224926e+02 0.64 7.001038051e+02 2.985576954e+02 5.337723216e+02 1.794375796e+02 3.075358188e+02 4.501697138e+02 0.66 6.331493386e+02 2.726722129e+02 4.709066294e+02 1.542267049e+02 2.821326600e+02 4.074577421e+02 0.68 5.735661646e+02 2.493173553e+02 4.147187956e+02 1.299252441e+02 2.590444408e+02 3.693976947e+02 0.70 5.204155751e+02 2.282000937e+02 3.646456787e+02 1.074392035e+02 2.380209201e+02 3.354027101e+02 0.72 4.728960461e+02 2.090675719e+02 3.201347571e+02 8.732006369e+01 2.188445243e+02 3.049708997e+02 0.74 4.303205958e+02 1.917007621e+02 2.806562690e+02 6.979986031e+01 2.013253322e+02 2.776714687e+02 0.76 3.920982836e+02 1.759092408e+02 2.457106241e+02 5.486681823e+01 1.852969092e+02 2.531333452e+02 0.78 3.577190133e+02 1.615268650e+02 2.148324827e+02 4.234729349e+01 1.705332231e+02 2.310358175e+02 0.80 3.267410267e+02 1.484081877e+02 1.875925330e+02 3.197731898e+01 1.561111196e+02 2.111008111e+02 0.82 2.987805407e+02 1.364254657e+02 1.635976859e+02 2.345766853e+01 1.420769393e+02 1.930864755e+02 0.84 2.735031328e+02 1.254661543e+02 1.424902074e+02 1.649193636e+01 1.286772806e+02 1.767818428e+02 0.86 2.506165637e+02 1.154308055e+02 1.239461787e+02 1.080998351e+01 1.160627692e+02 1.620023685e+02 0.88 2.298647557e+02 1.062312921e+02 1.076735319e+02 6.180038387e+00 1.043147308e+02 1.485861847e+02 0.90 2.110227335e+02 9.778930572e+01 9.340986245e+01 2.412747614e+00 9.346510100e+01 1.363909472e+02 0.92 1.938923606e+02 9.003508234e+01 8.092015032e+01 -6.400022912e-01 8.351132582e+01 1.252911657e+02 0.94 1.782987224e+02 8.290631395e+01 6.999447084e+01 -3.090950478e+00 7.442745723e+01 1.151413473e+02 0.96 1.640865265e+02 7.634721957e+01 6.044576839e+01 -5.031729895e+00 6.617234479e+01 1.054498123e+02 0.98 1.507661407e+02 7.030774821e+01 5.210772751e+01 -6.541277507e+00 5.869563413e+01 9.618193903e+01 1.00 1.374219673e+02 6.474289212e+01 4.483276199e+01 -7.687698061e+00 5.194210504e+01 8.742420089e+01 1.02 1.243507511e+02 5.961209521e+01 3.849014442e+01 -8.529655648e+00 4.585475715e+01 7.922673184e+01 1.04 1.118122984e+02 5.487874043e+01 3.296427422e+01 -9.117594722e+00 4.037695945e+01 7.161259046e+01 1.06 9.997552325e+01 5.050970466e+01 2.815308657e+01 -9.494810105e+00 3.545390049e+01 6.458492259e+01 1.08 8.894109273e+01 4.647497207e+01 2.396660244e+01 -9.698382776e+00 3.103352323e+01 5.813253635e+01 1.10 7.875908762e+01 4.274729621e+01 2.032560810e+01 -9.760000000e+00 2.706708214e+01 5.223422474e+01 1.12 6.944269632e+01 3.930190484e+01 1.716046082e+01 -9.706672091e+00 2.350942797e+01 4.686208996e+01 1.14 6.097878611e+01 3.611624167e+01 1.441001272e+01 -9.561358508e+00 2.031910023e+01 4.198408053e+01 1.16 5.333602026e+01 3.316973916e+01 1.202064090e+01 -9.343515371e+00 1.745828526e+01 3.756590777e+01 1.18 4.647103432e+01 3.044361918e+01 9.945379062e+00 -9.069572724e+00 1.489268592e+01 3.357247230e+01 1.20 4.033309725e+01 2.792071746e+01 8.143140387e+00 -8.753350809e+00 1.259133477e+01 2.996890796e+01 1.22 3.486758602e+01 2.558532837e+01 6.578022727e+00 -8.406423009e+00 1.052637421e+01 2.672132637e+01 1.24 3.001853524e+01 2.342306803e+01 5.218690749e+00 -8.038431429e+00 8.672821715e+00 2.379732987e+01 1.26 2.573047175e+01 2.142075287e+01 4.037825740e+00 -7.657361558e+00 7.008331111e+00 2.116634599e+01 1.28 2.194969692e+01 1.956629156e+01 3.011636926e+00 -7.269780892e+00 5.512958322e+00 1.879982558e+01 1.30 1.862514779e+01 1.784858883e+01 2.119429044e+00 -6.881045871e+00 4.168937293e+00 1.667133884e+01 1.32 1.570893810e+01 1.625745918e+01 1.343218871e+00 -6.495481423e+00 2.960468389e+00 1.475659483e+01 1.34 1.315665966e+01 1.478354927e+01 6.673965894e-01 -6.116536333e+00 1.873521507e+00 1.303340570e+01 1.36 1.092750736e+01 1.341826770e+01 7.842720684e-02 -5.746917553e+00 8.956544695e-01 1.148161218e+01 1.38 8.984274924e+00 1.215145619e+01 -4.354131160e-01 -5.388706232e+00 1.584605832e-02 1.008298198e+01 1.40 7.293260610e+00 1.210718652e+01 -8.842687576e-01 -5.043457689e+00 -7.756563293e-01 8.821091812e+00 1.42 5.824111136e+00 1.329096929e+01 -1.276908343e+00 -4.712287468e+00 -1.487475531e+00 7.681199901e+00 1.44 4.549625160e+00 1.435172581e+01 -1.620903818e+00 -4.395945265e+00 -2.127231076e+00 6.650114401e+00 1.46 3.445534344e+00 1.473864066e+01 -1.922787170e+00 -4.094878305e+00 -2.701653872e+00 5.716062409e+00 1.48 2.490273097e+00 1.434322502e+01 -2.188187841e+00 -3.809285564e+00 -3.216690378e+00 4.868562008e+00 1.50 1.664746262e+00 1.327302898e+01 -2.421952949e+00 -3.539164039e+00 -3.677597004e+00 4.098299542e+00 1.52 9.521019192e-01 1.171827878e+01 -2.628252160e+00 -3.284348138e+00 -4.089025353e+00 3.397013866e+00 1.54 3.375126013e-01 9.878497886e+00 -2.810669348e+00 -3.044543105e+00 -4.455099159e+00 2.757387871e+00 1.56 -1.920313793e-01 7.926630665e+00 -2.972282420e+00 -2.819353294e+00 -4.779483284e+00 2.172948119e+00 1.58 -6.479146954e-01 5.995499469e+00 -3.115732741e+00 -2.608306011e+00 -5.065445261e+00 1.637972725e+00 1.60 -1.040075613e+00 4.176740841e+00 -3.243285596e+00 -2.410871499e+00 -5.315909884e+00 1.147407094e+00 1.62 -1.377169403e+00 2.525932234e+00 -3.356882608e+00 -2.226479649e+00 -5.533507104e+00 6.967876291e-01 1.64 -1.666717084e+00 1.070125892e+00 -3.458187205e+00 -2.054533884e+00 -5.720613678e+00 2.821728803e-01 1.66 -1.915240177e+00 -1.843649668e-01 -3.548624043e+00 -1.894422593e+00 -5.879388993e+00 -9.991837613e-02 1.68 -2.128381691e+00 -1.245040193e+00 -3.629413043e+00 -1.745528523e+00 -6.011805586e+00 -4.525623888e-01 1.70 -2.311014621e+00 -2.127587290e+00 -3.701598834e+00 -1.607236385e+00 -6.119688575e+00 -7.784796993e-01 1.72 -2.467338724e+00 -2.851635118e+00 -3.766076146e+00 -1.478938958e+00 -6.204778317e+00 -1.080078876e+00 1.74 -2.600966376e+00 -3.437757743e+00 -3.823611667e+00 -1.360041926e+00 -6.268752337e+00 -1.359495128e+00 1.76 -2.714998730e+00 -3.905514277e+00 -3.874862865e+00 -1.249967629e+00 -6.313227422e+00 -1.618624412e+00 1.78 -2.812092900e+00 -4.272294075e+00 -3.920394154e+00 -1.148157909e+00 -6.339760107e+00 -1.859153393e+00 1.80 -2.894521048e+00 -4.552776802e+00 -3.960690747e+00 -1.054076201e+00 -6.349846146e+00 -2.082585690e+00 1.82 -2.964222357e+00 -4.759256287e+00 -3.996170540e+00 -9.672089812e-01 -6.344919316e+00 -2.290264875e+00 1.84 -3.022848483e+00 -4.902434574e+00 -4.027194264e+00 -8.870666931e-01 -6.326349825e+00 -2.483394506e+00 1.86 -3.071803287e+00 -4.991691872e+00 -4.054074152e+00 -8.131842463e-01 -6.295442611e+00 -2.663055577e+00 1.88 -3.112277514e+00 -5.035240040e+00 -4.077081339e+00 -7.451211469e-01 -6.253435757e+00 -2.830221698e+00 1.90 -3.145278929e+00 -5.040258209e+00 -4.096452148e+00 -6.824613560e-01 -6.201499204e+00 -2.985772245e+00 1.92 -3.171658528e+00 -5.013013083e+00 -4.112393439e+00 -6.248129130e-01 -6.140733888e+00 -3.130503762e+00 1.94 -3.192133262e+00 -4.958965572e+00 -4.125087146e+00 -5.718073724e-01 -6.072171403e+00 -3.265139829e+00 1.96 -3.207305698e+00 -4.882865150e+00 -4.134694133e+00 -5.230991148e-01 -5.996774208e+00 -3.390339577e+00 1.98 -3.217681033e+00 -4.788833681e+00 -4.141359136e+00 -4.783645408e-01 -5.915436408e+00 -3.506705057e+00 2.00 -3.223681777e+00 -4.680439704e+00 -4.145219174e+00 -4.373011916e-01 -5.828985077e+00 -3.614787599e+00 2.02 -3.225660410e+00 -4.560764271e+00 -4.146406608e+00 -3.996268255e-01 -5.738182062e+00 -3.715093291e+00 2.04 -3.223910683e+00 -4.432459456e+00 -4.145049318e+00 -3.650784498e-01 -5.643726237e+00 -3.808087732e+00 2.06 -3.218686791e+00 -4.297800185e+00 -4.141270819e+00 -3.334113461e-01 -5.546256104e+00 -3.894200125e+00 2.08 -3.210226266e+00 -4.158730203e+00 -4.135190372e+00 -3.043980923e-01 -5.446352681e+00 -3.973826823e+00 2.10 -3.198754434e+00 -4.016902889e+00 -4.126923102e+00 -2.778275875e-01 -5.344542612e+00 -4.047334417e+00 2.12 -3.184484980e+00 -3.873717364e+00 -4.116580104e+00 -2.535041009e-01 -5.241301401e+00 -4.115062407e+00 2.14 -3.167620477e+00 -3.730350511e+00 -4.104268555e+00 -2.312463412e-01 -5.137056727e+00 -4.177325541e+00 2.16 -3.148352905e+00 -3.587785332e+00 -4.090091820e+00 -2.108865532e-01 -5.032191776e+00 -4.234415867e+00 2.18 -3.126864129e+00 -3.446835988e+00 -4.074149554e+00 -1.922696519e-01 -4.927048538e+00 -4.286604532e+00 2.20 -3.103326377e+00 -3.308169974e+00 -4.056537812e+00 -1.752523883e-01 -4.821931024e+00 -4.334143376e+00 2.22 -3.077902684e+00 -3.172327676e+00 -4.037349144e+00 -1.597025533e-01 -4.717108384e+00 -4.377266360e+00 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