# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Chenoweth-K-van-Duin-A-C-T-Goddard-W-A--C-H-O # implementation = 2008--Chenoweth-K--C-H-O--LAMMPS--ipr1 # composition = C3O # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 nan nan nan 1.04 nan nan nan 1.06 nan nan nan 1.08 nan nan nan 1.10 nan nan nan 1.12 nan nan nan 1.14 nan nan nan 1.16 nan nan nan 1.18 nan nan nan 1.20 nan nan nan 1.22 nan nan nan 1.24 nan nan nan 1.26 nan nan nan 1.28 nan nan nan 1.30 nan nan nan 1.32 nan nan nan 1.34 nan nan nan 1.36 nan nan nan 1.38 nan nan nan 1.40 nan nan nan 1.42 nan nan nan 1.44 nan nan nan 1.46 nan nan nan 1.48 nan nan nan 1.50 nan nan nan 1.52 nan nan nan 1.54 7.049709418e+01 nan nan 1.56 6.355131565e+01 nan nan 1.58 5.701371036e+01 nan nan 1.60 5.073849107e+01 nan nan 1.62 4.457197747e+01 nan nan 1.64 3.823484350e+01 nan nan 1.66 3.120340161e+01 nan nan 1.68 2.136972521e+01 3.838405697e+01 nan 1.70 4.858642065e+01 3.072694912e+01 nan 1.72 1.193067101e+02 2.395946856e+01 4.167827014e+01 1.74 1.169325696e+02 2.349102480e+01 3.383808371e+01 1.76 1.723385092e+02 2.797961407e+01 2.643665366e+01 1.78 1.845397009e+02 3.792142502e+01 1.945252815e+01 1.80 1.548548143e+02 5.724200008e+01 1.285776720e+01 1.82 1.251559595e+02 6.800656204e+01 6.612385863e+00 1.84 9.713989921e+01 6.272363011e+01 6.467249856e-01 1.86 7.257816103e+01 5.133906133e+01 -5.109295482e+00 1.88 4.599188977e+01 3.733721318e+01 -1.073222926e+01 1.90 6.670803957e+00 2.230532868e+01 -1.398268095e+01 1.92 6.716716040e-01 6.536917962e+00 -1.560268774e+01 1.94 -2.646610922e+00 2.859737971e+01 4.561772564e+01 1.96 -7.198652238e+00 5.564227970e+01 1.438520310e+02 1.98 -1.200480780e+01 6.021868986e+01 1.747095329e+02 2.00 -1.386144292e+01 4.886739082e+01 1.727972096e+02 2.02 -1.956936444e+01 3.456998804e+01 1.457365555e+02 2.04 -1.872745773e+01 2.533357440e+01 1.270806204e+02 2.06 -1.764519648e+01 8.409048438e+00 1.088582368e+02 2.08 -1.635345571e+01 -3.224088883e+00 9.095905450e+01 2.10 -1.495908303e+01 -6.938138922e+00 7.368947624e+01 2.12 -1.352332572e+01 -1.020113815e+01 5.743394911e+01 2.14 -1.209542391e+01 -1.193291949e+01 4.263261333e+01 2.16 -1.070825202e+01 -1.215786337e+01 3.096321908e+01 2.18 -9.389165231e+00 -1.291646023e+01 1.971296453e+01 2.20 -8.222502328e+00 -1.748611247e+01 -1.384179469e+01 2.22 -7.181796891e+00 -1.618224830e+01 -1.476061590e+01 2.24 -6.238562252e+00 -1.608801858e+01 -2.025222294e+01 2.26 -5.400739935e+00 -1.409627240e+01 -1.844447617e+01 2.28 -4.668129251e+00 -1.213866220e+01 -1.642775739e+01 2.30 -4.042623946e+00 -1.033417238e+01 -1.443166401e+01 2.32 -3.522966026e+00 -8.634106523e+00 -1.226002590e+01 2.34 -3.087560567e+00 -7.119869346e+00 -1.016170646e+01 2.36 -2.747646927e+00 -5.761664240e+00 -8.195081715e+00 2.38 -2.557471071e+00 -4.567487832e+00 -6.402154510e+00 2.40 -2.462185181e+00 -3.541522909e+00 -4.809999778e+00 2.42 -2.411886368e+00 -2.682206937e+00 -3.432696447e+00 2.44 -2.400987038e+00 -1.983233310e+00 -2.273468399e+00 2.46 -2.423824386e+00 -1.434575109e+00 -1.326860371e+00 2.48 -2.474840943e+00 -1.023481641e+00 -5.808244829e-01 2.50 -2.548725895e+00 -7.354250462e-01 -1.864850462e-02 2.52 -2.640519932e+00 -5.549536937e-01 3.793354554e-01 2.54 -2.745691351e+00 -4.641320588e-01 6.347941322e-01 2.56 -2.860185672e+00 -4.505174078e-01 7.729600026e-01 2.58 -2.980452517e+00 -5.016442531e-01 8.052886249e-01 2.60 -3.103446900e+00 -6.002009921e-01 7.592069583e-01 2.62 -3.226611597e+00 -7.379671508e-01 6.465811255e-01 2.64 -3.347855059e+00 -9.040815445e-01 4.845118648e-01 2.66 -3.465524044e+00 -1.130080603e+00 2.261772129e-01 2.68 -3.578405102e+00 -1.379325403e+00 -7.376397265e-02 2.70 -3.701013590e+00 -1.664921094e+00 -4.346373783e-01 2.72 -3.812913232e+00 -1.931378181e+00 -7.728461373e-01 2.74 -3.914522212e+00 -2.178872444e+00 -1.088329625e+00 2.76 -4.006594961e+00 -2.408525076e+00 -1.382483760e+00 2.78 -4.089841005e+00 -2.621391384e+00 -1.656630243e+00 2.80 -4.164922180e+00 -2.818471545e+00 -1.912019026e+00 2.82 -4.232454650e+00 -3.000714511e+00 -2.149823917e+00 2.84 -4.293011866e+00 -3.169021211e+00 -2.371142597e+00 2.86 -4.347127058e+00 -3.324247583e+00 -2.577000531e+00 2.88 -4.395295548e+00 -3.467207447e+00 -2.768354736e+00 2.90 -4.437976935e+00 -3.598675221e+00 -2.946097336e+00 2.92 -4.475598057e+00 -3.719387914e+00 -3.111062014e+00 2.94 -4.508556850e+00 -3.830046337e+00 -3.264033699e+00 2.96 -4.537224513e+00 -3.931314827e+00 -3.405752703e+00 2.98 -4.561947441e+00 -4.023817765e+00 -3.536917155e+00 3.00 -4.583049429e+00 -4.108140356e+00 -3.658185295e+00 3.02 -4.600830567e+00 -4.184830744e+00 -3.770177632e+00 3.04 -4.615565914e+00 -4.254402003e+00 -3.873478666e+00 3.06 -4.627509755e+00 -4.317334011e+00 -3.968637080e+00 3.08 -4.636898717e+00 -4.374075335e+00 -4.056166497e+00 3.10 -4.643952881e+00 -4.425046679e+00 -4.136547090e+00 3.12 -4.648876737e+00 -4.470644619e+00 -4.210227097e+00 3.14 -4.651860082e+00 -4.511243255e+00 -4.277624228e+00 3.16 -4.653078857e+00 -4.547195496e+00 -4.339126962e+00 3.18 -4.652695925e+00 -4.578834275e+00 -4.395095926e+00 3.20 -4.650861800e+00 -4.606473664e+00 -4.445867916e+00 3.22 -4.647715325e+00 -4.630409924e+00 -4.491760739e+00 3.24 -4.643384302e+00 -4.650922479e+00 -4.533074800e+00 3.26 -4.637986102e+00 -4.668274827e+00 -4.570094197e+00 3.28 -4.631628702e+00 -4.682715385e+00 -4.603087774e+00 3.30 -4.624412007e+00 -4.694478278e+00 -4.632310136e+00 3.32 -4.616428157e+00 -4.703784085e+00 -4.658002620e+00 3.34 -4.607761199e+00 -4.710840522e+00 -4.680394232e+00 3.36 -4.598487367e+00 -4.715842715e+00 -4.699702177e+00 3.38 -4.588675784e+00 -4.718972099e+00 -4.716131042e+00 3.40 -4.578388989e+00 -4.720396241e+00 -4.729872759e+00 3.42 -4.567683300e+00 -4.720269453e+00 -4.741107293e+00 3.44 -4.556609148e+00 -4.718733384e+00 -4.750003319e+00 3.46 -4.545211394e+00 -4.715917576e+00 -4.756718864e+00 3.48 -4.533529628e+00 -4.711939973e+00 -4.761401914e+00 3.50 -4.521598444e+00 -4.706907390e+00 -4.764190995e+00 3.52 -4.509447714e+00 -4.700915941e+00 -4.765215725e+00 3.54 -4.497102839e+00 -4.694051426e+00 -4.764597335e+00 3.56 -4.484585171e+00 -4.686390076e+00 -4.762449269e+00 3.58 -4.471913375e+00 -4.678001174e+00 -4.758878265e+00 3.60 -4.459104377e+00 -4.668948825e+00 -4.753985195e+00 3.62 -4.446173689e+00 -4.659292393e+00 -4.747865527e+00 3.64 -4.433135675e+00 -4.649086861e+00 -4.740609757e+00 3.66 -4.420003829e+00 -4.638383183e+00 -4.732303813e+00 3.68 -4.406791118e+00 -4.627228621e+00 -4.723029436e+00 3.70 -4.393510581e+00 -4.615667074e+00 -4.712864540e+00 3.72 -4.380175716e+00 -4.603739390e+00 -4.701883551e+00 3.74 -4.366800420e+00 -4.591483669e+00 -4.690157727e+00 3.76 -4.353397796e+00 -4.578935556e+00 -4.677755454e+00 3.78 -4.339979586e+00 -4.566128510e+00 -4.664742528e+00 3.80 -4.326556277e+00 -4.553094070e+00 -4.651182322e+00 3.82 -4.313137227e+00 -4.539862103e+00 -4.637135039e+00 3.84 -4.299730777e+00 -4.526461032e+00 -4.622656977e+00 3.86 -4.286344368e+00 -4.512918061e+00 -4.607800642e+00 3.88 -4.272984634e+00 -4.499259369e+00 -4.592614931e+00 3.90 -4.259657501e+00 -4.485510194e+00 -4.577145308e+00 3.92 -4.246368276e+00 -4.471694499e+00 -4.561433966e+00 3.94 -4.233121728e+00 -4.457834886e+00 -4.545519989e+00 3.96 -4.219922164e+00 -4.443952712e+00 -4.529439493e+00 3.98 -4.206773502e+00 -4.430068218e+00 -4.513225775e+00 4.00 -4.193679333e+00 -4.416200539e+00 -4.496909441e+00 4.02 -4.180642983e+00 -4.402367330e+00 -4.480518534e+00 4.04 -4.167667568e+00 -4.388584613e+00 -4.464078653e+00 4.06 -4.154756044e+00 -4.374866861e+00 -4.447613069e+00 4.08 -4.141911253e+00 -4.361227081e+00 -4.431142829e+00 4.10 -4.129135963e+00 -4.347676886e+00 -4.414686879e+00 4.12 -4.116432910e+00 -4.334226571e+00 -4.398262436e+00 4.14 -4.103804824e+00 -4.320885179e+00 -4.381885454e+00 4.16 -4.091254465e+00 -4.307660564e+00 -4.365570752e+00 4.18 -4.078784647e+00 -4.294559449e+00 -4.349332102e+00 4.20 -4.066398259e+00 -4.281587485e+00 -4.333182306e+00 4.22 -4.054098291e+00 -4.268749298e+00 -4.317133270e+00 4.24 -4.041887843e+00 -4.256048539e+00 -4.301196072e+00 4.26 -4.029770146e+00 -4.243487931e+00 -4.285381031e+00 4.28 -4.017748573e+00 -4.231069308e+00 -4.269697761e+00 4.30 -4.005826698e+00 -4.218793658e+00 -4.254155236e+00 4.32 -3.994008378e+00 -4.206661158e+00 -4.238761838e+00 4.34 -3.982297768e+00 -4.194671213e+00 -4.223525412e+00 4.36 -3.970699325e+00 -4.182822564e+00 -4.208453311e+00 4.38 -3.959217800e+00 -4.171113573e+00 -4.193552442e+00 4.40 -3.947857992e+00 -4.159542340e+00 -4.178829305e+00 4.42 -3.936624355e+00 -4.148106733e+00 -4.164290038e+00 4.44 -3.925520942e+00 -4.136804428e+00 -4.149940447e+00 4.46 -3.914551407e+00 -4.125632929e+00 -4.135786047e+00 4.48 -3.903719016e+00 -4.114589602e+00 -4.121832091e+00 4.50 -3.893026667e+00 -4.103671700e+00 -4.108083536e+00 4.52 -3.882476960e+00 -4.092876388e+00 -4.094544816e+00 4.54 -3.872072228e+00 -4.082200766e+00 -4.081219763e+00 4.56 -3.861814545e+00 -4.071641888e+00 -4.068111629e+00 4.58 -3.851705730e+00 -4.061196788e+00 -4.055223117e+00 4.60 -3.841747356e+00 -4.050862496e+00 -4.042556405e+00 4.62 -3.831940758e+00 -4.040636056e+00 -4.030113164e+00 4.64 -3.822287033e+00 -4.030514546e+00 -4.017894587e+00 4.66 -3.812787053e+00 -4.020495089e+00 -4.005901405e+00 4.68 -3.803441468e+00 -4.010574873e+00 -3.994133909e+00 4.70 -3.794250713e+00 -4.000751163e+00 -3.982591968e+00 4.72 -3.785215014e+00 -3.991021314e+00 -3.971275045e+00 4.74 -3.776334396e+00 -3.981382783e+00 -3.960182214e+00 4.76 -3.767608683e+00 -3.971833140e+00 -3.949312175e+00 4.78 -3.759037512e+00 -3.962370084e+00 -3.938663268e+00 4.80 -3.750620332e+00 -3.952991443e+00 -3.928233484e+00 4.82 -3.742356411e+00 -3.943695194e+00 -3.918020482e+00 4.84 -3.734244845e+00 -3.934479462e+00 -3.908021594e+00 4.86 -3.726284555e+00 -3.925342536e+00 -3.898233837e+00 4.88 -3.718474299e+00 -3.916282870e+00 -3.888653925e+00 4.90 -3.710812675e+00 -3.907299093e+00 -3.879278275e+00 4.92 -3.703298119e+00 -3.898390012e+00 -3.870103012e+00 4.94 -3.695928920e+00 -3.889554621e+00 -3.861123982e+00 4.96 -3.688703211e+00 -3.880792104e+00 -3.852336753e+00 4.98 -3.681618983e+00 -3.872101838e+00 -3.843736623e+00 5.00 -3.674674082e+00 -3.863483396e+00 -3.835318623e+00 5.02 -3.667866220e+00 -3.854936553e+00 -3.827077539e+00 5.04 -3.661193050e+00 -3.846461262e+00 -3.819008072e+00 5.06 -3.654652238e+00 -3.838057644e+00 -3.811105011e+00 5.08 -3.648241471e+00 -3.829725985e+00 -3.803363243e+00 5.10 -3.641958456e+00 -3.821466746e+00 -3.795777761e+00 5.12 -3.635800920e+00 -3.813280564e+00 -3.788343664e+00 5.14 -3.629766611e+00 -3.805168252e+00 -3.781056162e+00 5.16 -3.623853297e+00 -3.797130803e+00 -3.773910579e+00 5.18 -3.618058765e+00 -3.789169391e+00 -3.766902350e+00 5.20 -3.612380821e+00 -3.781285370e+00 -3.760027031e+00 5.22 -3.606817292e+00 -3.773480271e+00 -3.753280295e+00 5.24 -3.601366020e+00 -3.765755797e+00 -3.746657934e+00 5.26 -3.596024868e+00 -3.758113715e+00 -3.740155867e+00 5.28 -3.590791714e+00 -3.750555723e+00 -3.733770131e+00 5.30 -3.585664453e+00 -3.743083434e+00 -3.727496893e+00 5.32 -3.580640996e+00 -3.735698371e+00 -3.721332443e+00 5.34 -3.575719268e+00 -3.728401965e+00 -3.715273199e+00 5.36 -3.570897210e+00 -3.721195560e+00 -3.709315710e+00 5.38 -3.566172797e+00 -3.714080407e+00 -3.703456650e+00 5.40 -3.561544082e+00 -3.707057665e+00 -3.697692826e+00 5.42 -3.557009198e+00 -3.700128404e+00 -3.692021172e+00 5.44 -3.552566356e+00 -3.693293600e+00 -3.686438757e+00 5.46 -3.548213845e+00 -3.686554138e+00 -3.680942776e+00 5.48 -3.543950034e+00 -3.679910814e+00 -3.675530559e+00 5.50 -3.539773364e+00 -3.673364331e+00 -3.670199567e+00 5.52 -3.535682351e+00 -3.666915304e+00 -3.664947390e+00 5.54 -3.531675585e+00 -3.660564259e+00 -3.659771752e+00 5.56 -3.527751726e+00 -3.654311636e+00 -3.654670508e+00 5.58 -3.523909481e+00 -3.648157784e+00 -3.649641641e+00 5.60 -3.520147553e+00 -3.642102971e+00 -3.644683269e+00 5.62 -3.516464629e+00 -3.636147377e+00 -3.639793636e+00 5.64 -3.512859376e+00 -3.630291101e+00 -3.634971118e+00 5.66 -3.509330445e+00 -3.624534160e+00 -3.630214221e+00 5.68 -3.505876469e+00 -3.618876488e+00 -3.625521577e+00 5.70 -3.502496058e+00 -3.613317942e+00 -3.620891948e+00 5.72 -3.499187803e+00 -3.607858299e+00 -3.616324221e+00 5.74 -3.495950274e+00 -3.602497261e+00 -3.611817413e+00 5.76 -3.492782015e+00 -3.597234452e+00 -3.607370664e+00 5.78 -3.489681549e+00 -3.592069424e+00 -3.602983238e+00 5.80 -3.486647381e+00 -3.587001652e+00 -3.598654512e+00 5.82 -3.483678040e+00 -3.582030542e+00 -3.594383908e+00 5.84 -3.480772093e+00 -3.577155427e+00 -3.590170865e+00 5.86 -3.477928148e+00 -3.572375570e+00 -3.586014834e+00 5.88 -3.475144852e+00 -3.567690164e+00 -3.581915284e+00 5.90 -3.472420889e+00 -3.563098334e+00 -3.577871692e+00 5.92 -3.469754978e+00 -3.558599136e+00 -3.573883552e+00 5.94 -3.467145875e+00 -3.554191558e+00 -3.569950365e+00 5.96 -3.464592371e+00 -3.549874523e+00 -3.566071649e+00 5.98 -3.462093287e+00 -3.545646886e+00 -3.562246928e+00 6.00 -3.459647478e+00 -3.541507435e+00 -3.558475739e+00