# Diatom energy (eV) vs. radial distance (Angstrom). # potential = 2012--Kinaci-A-Haskins-J-B-Sevik-C-Cagin-T--B-N-C # implementation = 2012--Kinaci-A--B-N-C--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 B B C N N N B C B N C C 0.02 -3.077218308e+00 9.214522734e+02 -9.895792137e+00 9.678655008e+02 9.595838913e+02 8.883062377e+02 0.04 -3.069185938e+00 8.494143997e+02 -9.855185159e+00 8.938249247e+02 8.850844231e+02 8.185343793e+02 0.06 -3.056351670e+00 7.826838817e+02 -9.791022762e+00 8.251781198e+02 8.160778274e+02 7.538929448e+02 0.08 -3.039135364e+00 7.208819029e+02 -9.705920975e+00 7.615425405e+02 7.521702227e+02 6.940176721e+02 0.10 -3.017929973e+00 6.636561981e+02 -9.602284333e+00 7.025623541e+02 6.929955251e+02 6.385696471e+02 0.12 -2.993103066e+00 6.106792130e+02 -9.482320964e+00 6.479065922e+02 6.382135053e+02 5.872335607e+02 0.14 -2.964998272e+00 5.616463894e+02 -9.348056686e+00 5.972674300e+02 5.875079802e+02 5.397160851e+02 0.16 -2.933936649e+00 5.162745696e+02 -9.201348143e+00 5.503585841e+02 5.405851304e+02 4.957443609e+02 0.18 -2.900217974e+00 4.743005103e+02 -9.043895072e+00 5.069138204e+02 4.971719347e+02 4.550645875e+02 0.20 -2.864121974e+00 4.354794985e+02 -8.877251735e+00 4.666855642e+02 4.570147133e+02 4.174407094e+02 0.22 -2.825909483e+00 3.995840641e+02 -8.702837583e+00 4.294436072e+02 4.198777728e+02 3.826531933e+02 0.24 -2.785823538e+00 3.664027799e+02 -8.521947201e+00 3.949739020e+02 3.855421452e+02 3.504978875e+02 0.26 -2.744090419e+00 3.357391456e+02 -8.335759563e+00 3.630774413e+02 3.538044147e+02 3.207849605e+02 0.28 -2.700920633e+00 3.074105478e+02 -8.145346673e+00 3.335692128e+02 3.244756264e+02 2.933379113e+02 0.30 -2.656509840e+00 2.812472929e+02 -7.951681601e+00 3.062772274e+02 2.973802707e+02 2.679926480e+02 0.32 -2.611039736e+00 2.570917057e+02 -7.755645971e+00 2.810416139e+02 2.723553392e+02 2.445966294e+02 0.34 -2.564678878e+00 2.347972914e+02 -7.558036936e+00 2.577137758e+02 2.492494454e+02 2.230080652e+02 0.36 -2.517583477e+00 2.142279547e+02 -7.359573664e+00 2.361556067e+02 2.279220076e+02 2.030951711e+02 0.38 -2.469898135e+00 1.952572731e+02 -7.160903373e+00 2.162387604e+02 2.082424881e+02 1.847354750e+02 0.40 -2.421756551e+00 1.777678210e+02 -6.962606953e+00 1.978439700e+02 1.900896864e+02 1.678151714e+02 0.42 -2.373282182e+00 1.616505400e+02 -6.765204181e+00 1.808604154e+02 1.733510808e+02 1.522285184e+02 0.44 -2.324588869e+00 1.468041529e+02 -6.569158583e+00 1.651851339e+02 1.579222165e+02 1.378772784e+02 0.46 -2.275781435e+00 1.331346185e+02 -6.374881936e+00 1.507224715e+02 1.437061365e+02 1.246701954e+02 0.48 -2.226956236e+00 1.205546244e+02 -6.182738465e+00 1.373835723e+02 1.306128517e+02 1.125225088e+02 0.50 -2.178201695e+00 1.089831142e+02 -5.993048731e+00 1.250859033e+02 1.185588493e+02 1.013555014e+02 0.52 -2.129598798e+00 9.834484854e+01 -5.806093243e+00 1.137528121e+02 1.074666338e+02 9.109607703e+01 0.54 -2.081221567e+00 8.856999559e+01 -5.622115807e+00 1.033131150e+02 9.726430216e+01 8.167636866e+01 0.56 -2.033137499e+00 7.959375087e+01 -5.441326639e+00 9.370071367e+01 8.788514674e+01 7.303337262e+01 0.58 -1.985407992e+00 7.135598293e+01 -5.263905241e+00 8.485423892e+01 7.926728760e+01 6.510860843e+01 0.60 -1.938088734e+00 6.380090390e+01 -5.090003071e+00 7.671671840e+01 7.135332974e+01 5.784780200e+01 0.62 -1.891230079e+00 5.687676291e+01 -4.919746020e+00 6.923526791e+01 6.409004465e+01 5.120059065e+01 0.64 -1.844877398e+00 5.053556085e+01 -4.753236698e+00 6.236080393e+01 5.742807414e+01 4.512024857e+01 0.66 -1.799071409e+00 4.473278506e+01 -4.590556549e+00 5.604777614e+01 5.132165503e+01 3.956343126e+01 0.68 -1.753848491e+00 3.942716244e+01 -4.431767818e+00 5.025391858e+01 4.572836309e+01 3.448993756e+01 0.70 -1.709240976e+00 3.458042979e+01 -4.276915353e+00 4.494001803e+01 4.060887507e+01 2.986248828e+01 0.72 -1.665277427e+00 3.015712029e+01 -4.126028279e+00 4.006969863e+01 3.592674738e+01 2.564652001e+01 0.74 -1.621982899e+00 2.612436470e+01 -3.979121546e+00 3.560922136e+01 3.164821041e+01 2.180999339e+01 0.76 -1.579379184e+00 2.245170669e+01 -3.836197347e+00 3.152729758e+01 2.774197730e+01 1.832321452e+01 0.78 -1.537485042e+00 1.911093085e+01 -3.697246433e+00 2.779491555e+01 2.417906620e+01 1.515866890e+01 0.80 -1.496316418e+00 1.607590295e+01 -3.562249323e+00 2.438517903e+01 2.093263504e+01 1.229086682e+01 0.82 -1.455886647e+00 1.332242124e+01 -3.431177413e+00 2.127315714e+01 1.797782799e+01 9.696199540e+00 0.84 -1.416206645e+00 1.082807827e+01 -3.303994006e+00 1.843574478e+01 1.529163273e+01 7.352805493e+00 0.86 -1.377285092e+00 8.572132351e+00 -3.180655245e+00 1.585153271e+01 1.285274782e+01 5.240445771e+00 0.88 -1.339128598e+00 6.535388079e+00 -3.061110982e+00 1.350068677e+01 1.064145947e+01 3.340388327e+00 0.90 -1.301741864e+00 4.700085235e+00 -2.945305568e+00 1.136483555e+01 8.639526956e+00 1.635300240e+00 0.92 -1.265127832e+00 3.049795514e+00 -2.833178578e+00 9.426965931e+00 6.830076261e+00 1.091475206e-01 0.94 -1.229287824e+00 1.569326524e+00 -2.724665474e+00 7.671325940e+00 5.197501157e+00 -1.252898085e+00 0.96 -1.194221676e+00 2.446325497e-01 -2.619698214e+00 6.083334426e+00 3.727371356e+00 -2.464545763e+00 0.98 -1.159927857e+00 -9.372683826e-01 -2.518205806e+00 4.649497081e+00 2.406347172e+00 -3.538466224e+00 1.00 -1.126403588e+00 -1.988371587e+00 -2.420114811e+00 3.357328367e+00 1.222100237e+00 -4.486366640e+00 1.02 -1.093644951e+00 -2.919757345e+00 -2.325349804e+00 2.195278927e+00 1.632398742e-01 -5.319060324e+00 1.04 -1.061646985e+00 -3.741657469e+00 -2.233833791e+00 1.152668119e+00 -7.807553024e-01 -6.046531496e+00 1.06 -1.030403787e+00 -4.463517138e+00 -2.145488589e+00 2.196212962e-01 -1.619600903e+00 -6.677995504e+00 1.08 -9.999085977e-01 -5.094052359e+00 -2.060235170e+00 -6.129884825e-01 -2.362265753e+00 -7.221954784e+00 1.10 -9.701538834e-01 -5.641303340e+00 -1.977993967e+00 -1.353594627e+00 -3.017026662e+00 -7.686250880e+00 1.12 -9.411314153e-01 -6.112684065e+00 -1.898685158e+00 -2.009987359e+00 -3.591519286e+00 -8.078112785e+00 1.14 -9.128323405e-01 -6.515028347e+00 -1.822228916e+00 -2.589360493e+00 -4.092785346e+00 -8.404201852e+00 1.16 -8.852472499e-01 -6.854632589e+00 -1.748545632e+00 -3.098354900e+00 -4.527316458e+00 -8.670653535e+00 1.18 -8.583662407e-01 -7.137295498e+00 -1.677556121e+00 -3.543098893e+00 -4.901094825e+00 -8.883116151e+00 1.20 -8.321789750e-01 -7.368354958e+00 -1.609181796e+00 -3.929245736e+00 -5.219631003e+00 -9.046786899e+00 1.22 -8.066747340e-01 -7.552722259e+00 -1.543344832e+00 -4.262008496e+00 -5.487998952e+00 -9.166445310e+00 1.24 -7.818424687e-01 -7.694913881e+00 -1.479968305e+00 -4.546192402e+00 -5.710868556e+00 -9.246484303e+00 1.26 -7.576708468e-01 -7.799080983e+00 -1.418976313e+00 -4.786224909e+00 -5.892535810e+00 -9.290939036e+00 1.28 -7.341482965e-01 -7.869036783e+00 -1.360294087e+00 -4.986183604e+00 -6.036950814e+00 -9.303513681e+00 1.30 -7.112630466e-01 -7.908281957e+00 -1.303848085e+00 -5.149822128e+00 -6.147743752e+00 -9.287606286e+00 1.32 -6.890031643e-01 -7.920028208e+00 -1.249566068e+00 -5.280594233e+00 -6.228248981e+00 -9.246331844e+00 1.34 -6.673565895e-01 -7.907220133e+00 -1.197377174e+00 -5.381676119e+00 -6.281527379e+00 -9.182543711e+00 1.36 -6.463111670e-01 -7.872555503e+00 -1.147211972e+00 -5.455987167e+00 -6.310387068e+00 -9.098853472e+00 1.38 -6.258546758e-01 -7.818504071e+00 -1.099002510e+00 -5.506209180e+00 -6.317402620e+00 -8.997649374e+00 1.40 -6.059748567e-01 -7.747325018e+00 -1.052682352e+00 -5.534804236e+00 -6.304932879e+00 -8.881113425e+00 1.42 -5.866594369e-01 -7.661083122e+00 -1.008186614e+00 -5.544031258e+00 -6.275137464e+00 -8.751237253e+00 1.44 -5.678961530e-01 -7.561663750e+00 -9.654519801e-01 -5.535961378e+00 -6.229992076e+00 -8.609836805e+00 1.46 -5.496727724e-01 -7.450786752e+00 -9.244167200e-01 -5.512492198e+00 -6.171302676e+00 -8.458565988e+00 1.48 -5.319771122e-01 -7.330019337e+00 -8.850207015e-01 -5.475361007e+00 -6.100718629e+00 -8.298929297e+00 1.50 -5.147970569e-01 -7.200788004e+00 -8.472053924e-01 -5.426157046e+00 -6.019744868e+00 -8.132293527e+00 1.52 -4.981205745e-01 -7.064389590e+00 -8.109138604e-01 -5.366332872e+00 -5.929753175e+00 -7.959898627e+00 1.54 -4.819357308e-01 -6.922001507e+00 -7.760907684e-01 -5.297214896e+00 -5.831992618e+00 -7.782867748e+00 1.56 -4.662307030e-01 -6.774691216e+00 -7.426823647e-01 -5.220013153e+00 -5.727599216e+00 -7.602216551e+00 1.58 -4.509937908e-01 -6.623425006e+00 -7.106364713e-01 -5.135830350e+00 -5.617604891e+00 -7.418861828e+00 1.60 -4.362134280e-01 -6.469076108e+00 -6.799024676e-01 -5.045670251e+00 -5.502945748e+00 -7.233629480e+00 1.62 -4.218781913e-01 -6.312432215e+00 -6.504312718e-01 -4.950445449e+00 -5.384469740e+00 -7.047261902e+00 1.64 -4.079768091e-01 -6.154202428e+00 -6.221753207e-01 -4.850984558e+00 -5.262943756e+00 -6.860424814e+00 1.66 -3.944981693e-01 -5.995023691e+00 -5.950885460e-01 -4.748038875e+00 -5.139060183e+00 -6.673713581e+00 1.68 -3.814313254e-01 -5.835466733e+00 -5.691263496e-01 -4.642288548e+00 -5.013442967e+00 -6.487659058e+00 1.70 -3.687655026e-01 -5.676041564e+00 -5.442455777e-01 -4.534348287e+00 -4.886653220e+00 -6.302732992e+00 1.72 -3.564901026e-01 -5.517202554e+00 -5.204044923e-01 -4.424772643e+00 -4.759194404e+00 -6.119353014e+00 1.74 -3.445947084e-01 -5.359353124e+00 -4.975627428e-01 -4.314060896e+00 -4.631517117e+00 -5.937887251e+00 1.76 -3.330690870e-01 -5.202850084e+00 -4.756813359e-01 -4.202661576e+00 -4.504023520e+00 -5.758658588e+00 1.78 -3.219031933e-01 -5.048007629e+00 -4.547226056e-01 -4.090976643e+00 -4.377071416e+00 -5.581948600e+00 1.80 -3.110871717e-01 -4.895101033e+00 -4.346501813e-01 -3.979365348e+00 -4.250978029e+00 -5.408001182e+00 1.82 -3.006113587e-01 -4.744370059e+00 -4.154289570e-01 -3.868147808e+00 -4.126023478e+00 -5.179805105e+00 1.84 -2.904662835e-01 -4.596022098e+00 -3.970250589e-01 -3.757608301e+00 -4.002453994e+00 -4.850073330e+00 1.86 -2.806426695e-01 -4.422840180e+00 -3.794058139e-01 -3.625541858e+00 -3.880484879e+00 -4.436321654e+00 1.88 -2.711314346e-01 -4.072433913e+00 -3.625397170e-01 -3.346646009e+00 -3.760303237e+00 -3.958824478e+00 1.90 -2.619236911e-01 -3.556692044e+00 -3.463963993e-01 -2.929758474e+00 -3.642070494e+00 -3.439501494e+00 1.92 -2.468191319e-01 -2.929522795e+00 -3.228477569e-01 -2.418586746e+00 -3.189228866e+00 -2.900802793e+00 1.94 -2.210474938e-01 -2.252368230e+00 -2.859713212e-01 -1.863528940e+00 -2.233171696e+00 -2.364645272e+00 1.96 -1.873867980e-01 -1.587673523e+00 -2.397681239e-01 -1.316272123e+00 -1.140240170e+00 -1.851446831e+00 1.98 -1.491995740e-01 -9.926924333e-01 -1.888136145e-01 -8.246040915e-01 -3.047213187e-01 -1.379296771e+00 2.00 -1.100699190e-01 -5.142222300e-01 -1.377670629e-01 -4.279460616e-01 0.000000000e+00 -9.632915225e-01 2.02 -7.344362559e-02 -1.847269627e-01 -9.091587294e-02 -1.540066117e-01 0.000000000e+00 -6.150548179e-01 2.04 -4.230586388e-02 -2.013732915e-02 -5.179560449e-02 -1.681695975e-02 0.000000000e+00 -3.424513496e-01 2.06 -1.892494912e-02 0.000000000e+00 -2.291562620e-02 0.000000000e+00 0.000000000e+00 -1.494931759e-01 2.08 -4.682425980e-03 0.000000000e+00 -5.607516918e-03 0.000000000e+00 0.000000000e+00 -3.642917214e-02 2.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 2.20 0.000000000e+00 0.000000000e+00 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