# 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 = C3H # 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 3.046870524e+01 nan nan 1.56 2.578086946e+01 nan nan 1.58 2.136162343e+01 nan nan 1.60 1.706686847e+01 nan nan 1.62 1.275326710e+01 nan nan 1.64 8.298695937e+00 nan nan 1.66 3.611886872e+00 nan nan 1.68 -1.373328448e+00 -1.252847748e+01 nan 1.70 -6.752229586e+00 -1.957182733e+01 nan 1.72 -6.582830951e+01 -2.631498231e+01 -2.285395837e-01 1.74 -6.280335892e+01 -3.270447249e+01 -6.586158953e+00 1.76 -5.620374737e+01 -3.871891799e+01 -1.276588509e+01 1.78 -5.219469796e+01 -4.440866050e+01 -1.877595531e+01 1.80 -4.893828435e+01 -5.001381009e+01 -2.462982615e+01 1.82 -4.610849433e+01 -5.615423418e+01 -3.034383304e+01 1.84 -4.364577983e+01 -6.363038549e+01 -3.593517819e+01 1.86 -4.123196767e+01 -7.020131131e+01 -4.142016720e+01 1.88 -3.895784904e+01 -7.529741272e+01 -4.681264233e+01 1.90 -3.630741733e+01 -8.698002352e+01 -5.209539692e+01 1.92 -3.333145361e+01 -8.316716607e+01 -5.722268148e+01 1.94 -3.042869455e+01 -7.520278927e+01 -6.228799803e+01 1.96 -2.772528892e+01 -6.697387507e+01 -6.444806777e+01 1.98 -2.514150711e+01 -5.956561850e+01 -5.648822885e+01 2.00 -2.277655931e+01 -5.412596401e+01 -5.261605726e+01 2.02 -2.062359412e+01 -5.032233109e+01 -5.070303420e+01 2.04 -1.864592390e+01 -4.743735304e+01 -4.871102657e+01 2.06 -1.686823070e+01 -4.453985364e+01 -4.695039093e+01 2.08 -1.532276590e+01 -4.156547151e+01 -4.563425892e+01 2.10 -1.388545658e+01 -3.846680874e+01 -4.431767571e+01 2.12 -1.253488946e+01 -3.523330560e+01 -4.262150774e+01 2.14 -1.126406609e+01 -3.214272314e+01 -4.093232948e+01 2.16 -1.006971188e+01 -2.870697738e+01 -3.800026776e+01 2.18 -8.951718666e+00 -2.533156419e+01 -3.469180342e+01 2.20 -7.958131908e+00 -2.207933907e+01 -3.113807705e+01 2.22 -7.056365021e+00 -1.900327582e+01 -2.747862642e+01 2.24 -6.215588507e+00 -1.614460903e+01 -2.384206404e+01 2.26 -5.444241480e+00 -1.352759946e+01 -2.033374782e+01 2.28 -4.747817530e+00 -1.115706639e+01 -1.701673356e+01 2.30 -4.129055817e+00 -9.097342629e+00 -1.410069989e+01 2.32 -3.588271042e+00 -7.307592800e+00 -1.141789091e+01 2.34 -3.123713552e+00 -5.809310305e+00 -9.067913371e+00 2.36 -2.731999574e+00 -4.527466514e+00 -7.024010036e+00 2.38 -2.408509348e+00 -3.447247738e+00 -5.277798165e+00 2.40 -2.147758254e+00 -2.553716761e+00 -3.812897052e+00 2.42 -1.943723017e+00 -1.830084188e+00 -2.607648990e+00 2.44 -1.790117358e+00 -1.258610962e+00 -1.637314420e+00 2.46 -1.680616980e+00 -8.213313675e-01 -8.757685045e-01 2.48 -1.609039464e+00 -5.006135605e-01 -2.967635052e-01 2.50 -1.569482998e+00 -2.795813894e-01 1.251640262e-01 2.52 -1.556428990e+00 -1.424189985e-01 4.140665702e-01 2.54 -1.564813738e+00 -7.457860145e-02 5.921743711e-01 2.56 -1.590073508e+00 -6.290837477e-02 6.796483257e-01 2.58 -1.628167052e+00 -9.571451707e-02 6.944579968e-01 2.60 -1.675578855e+00 -1.627700326e-01 6.523542345e-01 2.62 -1.729306807e+00 -2.552804215e-01 5.669159253e-01 2.64 -1.786839435e+00 -3.658192518e-01 4.496437257e-01 2.66 -1.846127192e+00 -4.882462731e-01 3.100847433e-01 2.68 -1.905582671e+00 -6.177029831e-01 1.558395435e-01 2.70 -1.979368401e+00 -7.913777896e-01 -6.858570706e-02 2.72 -2.046715238e+00 -9.533470170e-01 -2.790355503e-01 2.74 -2.107727210e+00 -1.103383963e+00 -4.749163808e-01 2.76 -2.162860436e+00 -1.242237043e+00 -6.571153615e-01 2.78 -2.212541305e+00 -1.370609787e+00 -8.264683120e-01 2.80 -2.257167960e+00 -1.489164084e+00 -9.837625730e-01 2.82 -2.297112051e+00 -1.598522720e+00 -1.129739174e+00 2.84 -2.332720440e+00 -1.699271723e+00 -1.265095214e+00 2.86 -2.364316794e+00 -1.791962556e+00 -1.390486413e+00 2.88 -2.392203057e+00 -1.877114191e+00 -1.506529515e+00 2.90 -2.416660839e+00 -1.955215047e+00 -1.613804543e+00 2.92 -2.437952771e+00 -2.026724772e+00 -1.712857153e+00 2.94 -2.456323864e+00 -2.092075859e+00 -1.804201126e+00 2.96 -2.472002660e+00 -2.151675065e+00 -1.888320308e+00 2.98 -2.485202314e+00 -2.205904495e+00 -1.965670332e+00 3.00 -2.496121617e+00 -2.255122944e+00 -2.036680231e+00 3.02 -2.504945741e+00 -2.299667271e+00 -2.101753965e+00 3.04 -2.511846906e+00 -2.339853687e+00 -2.161271823e+00 3.06 -2.516985408e+00 -2.375978967e+00 -2.215591648e+00 3.08 -2.520510520e+00 -2.408321600e+00 -2.265050024e+00 3.10 -2.522561200e+00 -2.437142993e+00 -2.309963474e+00 3.12 -2.523266744e+00 -2.462688642e+00 -2.350629577e+00 3.14 -2.522747407e+00 -2.485189088e+00 -2.387328027e+00 3.16 -2.521114974e+00 -2.504860794e+00 -2.420321621e+00 3.18 -2.518473304e+00 -2.521906974e+00 -2.449857208e+00 3.20 -2.514918830e+00 -2.536518371e+00 -2.476166783e+00 3.22 -2.510541038e+00 -2.548873987e+00 -2.499468589e+00 3.24 -2.505422901e+00 -2.559141769e+00 -2.519967944e+00 3.26 -2.499641306e+00 -2.567479260e+00 -2.537857983e+00 3.28 -2.493267465e+00 -2.574034200e+00 -2.553320360e+00 3.30 -2.486367345e+00 -2.578945105e+00 -2.566525920e+00 3.32 -2.479001993e+00 -2.582341800e+00 -2.577635324e+00 3.34 -2.471227797e+00 -2.584345931e+00 -2.586799642e+00 3.36 -2.463096777e+00 -2.585071408e+00 -2.594160894e+00 3.38 -2.454656888e+00 -2.584624737e+00 -2.599852453e+00 3.40 -2.445952292e+00 -2.583105382e+00 -2.603999488e+00 3.42 -2.437023606e+00 -2.580606179e+00 -2.606719428e+00 3.44 -2.427908130e+00 -2.577213714e+00 -2.608122411e+00 3.46 -2.418640070e+00 -2.573008682e+00 -2.608311701e+00 3.48 -2.409250735e+00 -2.568066231e+00 -2.607384084e+00 3.50 -2.399768730e+00 -2.562456274e+00 -2.605430242e+00 3.52 -2.390220134e+00 -2.556243789e+00 -2.602535106e+00 3.54 -2.380628667e+00 -2.549489100e+00 -2.598778192e+00 3.56 -2.371015862e+00 -2.542248160e+00 -2.594233918e+00 3.58 -2.361401291e+00 -2.534572971e+00 -2.588971953e+00 3.60 -2.351802759e+00 -2.526511911e+00 -2.583057519e+00 3.62 -2.342236435e+00 -2.518109967e+00 -2.576551666e+00 3.64 -2.332716988e+00 -2.509408945e+00 -2.569511516e+00 3.66 -2.323257700e+00 -2.500447670e+00 -2.561990511e+00 3.68 -2.313870589e+00 -2.491262171e+00 -2.554038626e+00 3.70 -2.304566539e+00 -2.481885866e+00 -2.545702589e+00 3.72 -2.295355409e+00 -2.472349724e+00 -2.537026078e+00 3.74 -2.286246108e+00 -2.462682430e+00 -2.528049906e+00 3.76 -2.277246579e+00 -2.452910529e+00 -2.518812204e+00 3.78 -2.268363828e+00 -2.443058575e+00 -2.509348582e+00 3.80 -2.259603995e+00 -2.433149258e+00 -2.499692283e+00 3.82 -2.250972421e+00 -2.423203535e+00 -2.489874259e+00 3.84 -2.242473713e+00 -2.413240746e+00 -2.479923239e+00 3.86 -2.234111800e+00 -2.403278726e+00 -2.469865858e+00 3.88 -2.225889991e+00 -2.393333910e+00 -2.459726779e+00 3.90 -2.217811026e+00 -2.383421424e+00 -2.449528810e+00 3.92 -2.209877123e+00 -2.373555141e+00 -2.439293015e+00 3.94 -2.202090025e+00 -2.363747748e+00 -2.429038816e+00 3.96 -2.194451036e+00 -2.354010831e+00 -2.418784096e+00 3.98 -2.186961068e+00 -2.344354944e+00 -2.408545288e+00 4.00 -2.179620672e+00 -2.334789678e+00 -2.398337464e+00 4.02 -2.172430070e+00 -2.325323691e+00 -2.388174416e+00 4.04 -2.165389193e+00 -2.315964753e+00 -2.378068738e+00 4.06 -2.158497701e+00 -2.306719806e+00 -2.368031897e+00 4.08 -2.151755017e+00 -2.297595016e+00 -2.358074300e+00 4.10 -2.145160347e+00 -2.288595829e+00 -2.348205368e+00 4.12 -2.138712707e+00 -2.279727017e+00 -2.338433607e+00 4.14 -2.132410940e+00 -2.270992723e+00 -2.328766704e+00 4.16 -2.126253739e+00 -2.262396507e+00 -2.319211573e+00 4.18 -2.120239661e+00 -2.253941384e+00 -2.309774417e+00 4.20 -2.114367150e+00 -2.245629862e+00 -2.300460767e+00 4.22 -2.108634545e+00 -2.237463979e+00 -2.291275537e+00 4.24 -2.103040097e+00 -2.229445335e+00 -2.282223059e+00 4.26 -2.097581984e+00 -2.221575124e+00 -2.273307127e+00 4.28 -2.092258320e+00 -2.213854163e+00 -2.264531037e+00 4.30 -2.087067169e+00 -2.206282919e+00 -2.255897617e+00 4.32 -2.082006561e+00 -2.198861536e+00 -2.247409267e+00 4.34 -2.077074501e+00 -2.191589859e+00 -2.239067985e+00 4.36 -2.072268979e+00 -2.184467462e+00 -2.230875401e+00 4.38 -2.067587971e+00 -2.177493685e+00 -2.222832803e+00 4.40 -2.063029435e+00 -2.170667664e+00 -2.214941162e+00 4.42 -2.058591288e+00 -2.163988346e+00 -2.207201159e+00 4.44 -2.054271407e+00 -2.157454509e+00 -2.199613208e+00 4.46 -2.050067637e+00 -2.151064779e+00 -2.192177474e+00 4.48 -2.045977796e+00 -2.144817642e+00 -2.184893899e+00 4.50 -2.041999679e+00 -2.138711465e+00 -2.177762212e+00 4.52 -2.038131070e+00 -2.132744502e+00 -2.170781931e+00 4.54 -2.034369747e+00 -2.126914911e+00 -2.163952373e+00 4.56 -2.030713482e+00 -2.121220767e+00 -2.157272671e+00 4.58 -2.027160054e+00 -2.115660070e+00 -2.150741788e+00 4.60 -2.023707241e+00 -2.110230756e+00 -2.144358529e+00 4.62 -2.020352831e+00 -2.104930706e+00 -2.138121559e+00 4.64 -2.017094622e+00 -2.099757757e+00 -2.132029413e+00 4.66 -2.013930427e+00 -2.094709709e+00 -2.126080505e+00 4.68 -2.010858069e+00 -2.089784333e+00 -2.120273146e+00 4.70 -2.007875394e+00 -2.084979376e+00 -2.114605547e+00 4.72 -2.004980264e+00 -2.080292570e+00 -2.109075832e+00 4.74 -2.002170563e+00 -2.075721637e+00 -2.103682046e+00 4.76 -1.999444196e+00 -2.071264296e+00 -2.098422164e+00 4.78 -1.996799094e+00 -2.066918267e+00 -2.093294099e+00 4.80 -1.994233212e+00 -2.062681274e+00 -2.088295707e+00 4.82 -1.991744530e+00 -2.058551053e+00 -2.083424796e+00 4.84 -1.989331056e+00 -2.054525352e+00 -2.078679132e+00 4.86 -1.986990827e+00 -2.050601940e+00 -2.074056442e+00 4.88 -1.984721906e+00 -2.046778605e+00 -2.069554424e+00 4.90 -1.982522386e+00 -2.043053158e+00 -2.065170746e+00 4.92 -1.980390391e+00 -2.039423441e+00 -2.060903055e+00 4.94 -1.978324071e+00 -2.035887321e+00 -2.056748982e+00 4.96 -1.976321610e+00 -2.032442700e+00 -2.052706141e+00 4.98 -1.974381219e+00 -2.029087510e+00 -2.048772135e+00 5.00 -1.972501140e+00 -2.025819723e+00 -2.044944560e+00 5.02 -1.970679648e+00 -2.022637343e+00 -2.041221010e+00 5.04 -1.968915048e+00 -2.019538414e+00 -2.037599087e+00 5.06 -1.967205690e+00 -2.016521016e+00 -2.034076413e+00 5.08 -1.965549958e+00 -2.013583267e+00 -2.030650639e+00 5.10 -1.963946280e+00 -2.010723322e+00 -2.027319441e+00 5.12 -1.962393118e+00 -2.007939380e+00 -2.024080525e+00 5.14 -1.960888974e+00 -2.005229677e+00 -2.020931627e+00 5.16 -1.959432387e+00 -2.002592491e+00 -2.017870514e+00 5.18 -1.958021933e+00 -2.000026143e+00 -2.014894989e+00 5.20 -1.956656224e+00 -1.997528994e+00 -2.012002888e+00 5.22 -1.955333908e+00 -1.995099449e+00 -2.009192080e+00 5.24 -1.954053666e+00 -1.992735953e+00 -2.006460473e+00 5.26 -1.952814216e+00 -1.990436987e+00 -2.003806012e+00 5.28 -1.951614307e+00 -1.988201057e+00 -2.001226677e+00 5.30 -1.950452722e+00 -1.986026694e+00 -1.998720489e+00 5.32 -1.949328278e+00 -1.983912454e+00 -1.996285507e+00 5.34 -1.948239820e+00 -1.981856920e+00 -1.993919826e+00 5.36 -1.947186227e+00 -1.979858697e+00 -1.991621585e+00 5.38 -1.946166407e+00 -1.977916417e+00 -1.989388958e+00 5.40 -1.945179304e+00 -1.976028734e+00 -1.987220161e+00 5.42 -1.944223891e+00 -1.974194329e+00 -1.985113449e+00 5.44 -1.943299178e+00 -1.972411907e+00 -1.983067117e+00 5.46 -1.942404203e+00 -1.970680196e+00 -1.981079499e+00 5.48 -1.941538035e+00 -1.968997950e+00 -1.979148969e+00 5.50 -1.940699775e+00 -1.967363944e+00 -1.977273939e+00 5.52 -1.939888550e+00 -1.965776979e+00 -1.975452861e+00 5.54 -1.939103520e+00 -1.964235879e+00 -1.973684228e+00 5.56 -1.938343869e+00 -1.962739490e+00 -1.971966567e+00 5.58 -1.937608809e+00 -1.961286682e+00 -1.970298448e+00 5.60 -1.936897572e+00 -1.959876346e+00 -1.968678476e+00 5.62 -1.936209412e+00 -1.958507397e+00 -1.967105294e+00 5.64 -1.935543605e+00 -1.957178772e+00 -1.965577584e+00 5.66 -1.934899442e+00 -1.955889428e+00 -1.964094063e+00 5.68 -1.934276238e+00 -1.954638345e+00 -1.962653484e+00 5.70 -1.933673322e+00 -1.953424523e+00 -1.961254638e+00 5.72 -1.933090042e+00 -1.952246983e+00 -1.959896350e+00 5.74 -1.932525766e+00 -1.951104766e+00 -1.958577480e+00 5.76 -1.931979875e+00 -1.949996935e+00 -1.957296923e+00 5.78 -1.931451767e+00 -1.948922571e+00 -1.956053607e+00 5.80 -1.930940856e+00 -1.947880773e+00 -1.954846494e+00 5.82 -1.930446576e+00 -1.946870662e+00 -1.953674574e+00 5.84 -1.929968376e+00 -1.945891375e+00 -1.952536860e+00 5.86 -1.929505726e+00 -1.944942069e+00 -1.951432395e+00 5.88 -1.929058111e+00 -1.944021917e+00 -1.950360241e+00 5.90 -1.928625035e+00 -1.943130111e+00 -1.949319490e+00 5.92 -1.928206017e+00 -1.942265860e+00 -1.948309253e+00 5.94 -1.927800591e+00 -1.941428388e+00 -1.947328668e+00 5.96 -1.927408310e+00 -1.940616937e+00 -1.946376893e+00 5.98 -1.927028738e+00 -1.939830764e+00 -1.945453110e+00 6.00 -1.926661456e+00 -1.939069141e+00 -1.944556521e+00