# 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 = CO3 # 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 1.437788108e+00 nan nan 1.56 2.533759912e+00 nan nan 1.58 1.170634112e+02 nan nan 1.60 8.865283892e+01 nan nan 1.62 6.178718788e+01 nan nan 1.64 4.054845985e+01 nan nan 1.66 1.929152579e+01 nan nan 1.68 4.487616544e+00 3.178958008e+01 nan 1.70 -3.348158648e+00 1.675980495e+01 nan 1.72 -9.177233928e+00 8.766495290e+00 6.778664622e+01 1.74 -1.563850502e+01 9.226234603e+00 4.673378087e+01 1.76 -2.844704317e+01 7.118333945e+00 3.612743925e+01 1.78 -2.735586687e+01 -1.475566364e+00 1.642604310e+02 1.80 -2.467930108e+01 -5.848924259e+00 1.675170041e+02 1.82 -2.261179368e+01 -9.197156633e+00 1.242293164e+02 1.84 -2.042134471e+01 -1.628775701e+01 9.727399005e+01 1.86 -1.824598979e+01 -2.280664578e+01 7.367831275e+01 1.88 -1.612249297e+01 -2.782663914e+01 5.743075479e+01 1.90 -1.401995556e+01 -3.884457620e+01 4.597674944e+01 1.92 -1.203790454e+01 -4.035091312e+01 3.580560383e+01 1.94 -1.183329149e+01 -3.793152937e+01 2.689716777e+01 1.96 -9.650568336e+00 -3.581165838e+01 1.530050040e+01 1.98 -7.656841101e+00 -3.535347587e+01 1.802599174e+01 2.00 -5.859114190e+00 -3.186328146e+01 1.017813661e+01 2.02 -4.262210464e+00 -2.794664128e+01 6.153070352e+00 2.04 -2.868168736e+00 -2.416740100e+01 1.417684813e+00 2.06 -1.675814026e+00 -2.113997317e+01 -2.014820266e+00 2.08 -6.805846719e-01 -1.930844936e+01 -1.442715224e+01 2.10 1.254007461e-01 -1.624957914e+01 -1.297121091e+01 2.12 7.531188740e-01 -1.345199672e+01 -1.137455272e+01 2.14 1.216209905e+00 -1.093116055e+01 -9.723874688e+00 2.16 1.530376142e+00 -7.842593869e+00 -6.779790306e+00 2.18 1.712694666e+00 -6.090923251e+00 -5.522993235e+00 2.20 1.780906497e+00 -4.565023874e+00 -4.307498159e+00 2.22 1.752764838e+00 -3.262327648e+00 -3.164782111e+00 2.24 1.645452730e+00 -2.165565152e+00 -2.116567377e+00 2.26 1.475091270e+00 -1.233524109e+00 -1.176675790e+00 2.28 1.283348305e+00 -4.988435184e-01 -3.542998225e-01 2.30 1.029076219e+00 6.250673211e-02 3.520897757e-01 2.32 7.500459855e-01 4.621406019e-01 9.384404425e-01 2.34 4.555767411e-01 7.509235967e-01 1.409293769e+00 2.36 1.434823951e-01 9.179680084e-01 1.738770759e+00 2.38 -2.360025830e-01 9.989788751e-01 1.966651395e+00 2.40 -6.286777864e-01 1.013784049e+00 2.111995054e+00 2.42 -9.917418125e-01 9.712982503e-01 2.180964279e+00 2.44 -1.327139043e+00 8.800370915e-01 2.180830317e+00 2.46 -1.636694830e+00 7.480356687e-01 2.119572266e+00 2.48 -1.922120435e+00 5.827898173e-01 2.005517941e+00 2.50 -2.185021269e+00 3.911918296e-01 1.847010720e+00 2.52 -2.426904190e+00 1.794797546e-01 1.652125673e+00 2.54 -2.649188541e+00 -3.513559437e-02 1.453713331e+00 2.56 -2.853217021e+00 -2.712472502e-01 1.209408019e+00 2.58 -3.040265869e+00 -5.128988952e-01 9.484440559e-01 2.60 -3.211543453e+00 -7.565712677e-01 6.766265058e-01 2.62 -3.368182866e+00 -9.993298855e-01 3.988401172e-01 2.64 -3.511245321e+00 -1.238769309e+00 1.191467203e-01 2.66 -3.641724569e+00 -1.513283955e+00 -2.196270395e-01 2.68 -3.760551076e+00 -1.791381634e+00 -5.698698912e-01 2.70 -3.868595969e+00 -2.049754550e+00 -8.962915404e-01 2.72 -3.966674761e+00 -2.289604279e+00 -1.200413884e+00 2.74 -4.055551105e+00 -2.512046059e+00 -1.483675811e+00 2.76 -4.135943236e+00 -2.718114815e+00 -1.747438119e+00 2.78 -4.208526442e+00 -2.908782979e+00 -1.992988212e+00 2.80 -4.273926986e+00 -3.084975737e+00 -2.221541580e+00 2.82 -4.332723896e+00 -3.247574957e+00 -2.434232343e+00 2.84 -4.385452347e+00 -3.397422080e+00 -2.632111369e+00 2.86 -4.432606355e+00 -3.535320830e+00 -2.816150926e+00 2.88 -4.474641264e+00 -3.662039765e+00 -2.987249133e+00 2.90 -4.511976069e+00 -3.778314653e+00 -3.146234140e+00 2.92 -4.544997019e+00 -3.884849235e+00 -3.293872951e+00 2.94 -4.574062632e+00 -3.982314290e+00 -3.430885397e+00 2.96 -4.599506088e+00 -4.071345651e+00 -3.557949128e+00 2.98 -4.621637312e+00 -4.152538091e+00 -3.675701969e+00 3.00 -4.640745509e+00 -4.226445565e+00 -3.784744118e+00 3.02 -4.657096636e+00 -4.293583486e+00 -3.885640214e+00 3.04 -4.670930628e+00 -4.354430854e+00 -3.978920789e+00 3.06 -4.682467268e+00 -4.409432268e+00 -4.065081375e+00 3.08 -4.691910305e+00 -4.458999983e+00 -4.144582606e+00 3.10 -4.699448490e+00 -4.503518480e+00 -4.217851705e+00 3.12 -4.705256433e+00 -4.543349477e+00 -4.285283886e+00 3.14 -4.709495393e+00 -4.578833691e+00 -4.347243627e+00 3.16 -4.712314007e+00 -4.610292100e+00 -4.404065812e+00 3.18 -4.713848970e+00 -4.638027113e+00 -4.456057050e+00 3.20 -4.714225665e+00 -4.662323663e+00 -4.503501158e+00 3.22 -4.713558739e+00 -4.683450223e+00 -4.546665933e+00 3.24 -4.711952633e+00 -4.701659755e+00 -4.585804880e+00 3.26 -4.709502116e+00 -4.717190587e+00 -4.621158201e+00 3.28 -4.706293475e+00 -4.730267236e+00 -4.652953771e+00 3.30 -4.702406164e+00 -4.741101175e+00 -4.681408082e+00 3.32 -4.697912940e+00 -4.749891538e+00 -4.706727172e+00 3.34 -4.692879034e+00 -4.756825795e+00 -4.729107528e+00 3.36 -4.687362286e+00 -4.762079819e+00 -4.748736375e+00 3.38 -4.681413925e+00 -4.765816013e+00 -4.765789930e+00 3.40 -4.675079109e+00 -4.768182743e+00 -4.780432879e+00 3.42 -4.668397223e+00 -4.769314906e+00 -4.792819021e+00 3.44 -4.661402151e+00 -4.769334480e+00 -4.803091910e+00 3.46 -4.654122540e+00 -4.768351023e+00 -4.811385460e+00 3.48 -4.646582040e+00 -4.766462120e+00 -4.817824537e+00 3.50 -4.638799540e+00 -4.763753774e+00 -4.822525501e+00 3.52 -4.630789391e+00 -4.760300759e+00 -4.825596745e+00 3.54 -4.622561618e+00 -4.756166919e+00 -4.827139191e+00 3.56 -4.614122415e+00 -4.751406011e+00 -4.827246929e+00 3.58 -4.605476046e+00 -4.746065436e+00 -4.826008612e+00 3.60 -4.596626157e+00 -4.740188664e+00 -4.823508481e+00 3.62 -4.587576132e+00 -4.733815654e+00 -4.819826844e+00 3.64 -4.578329385e+00 -4.726983163e+00 -4.815040483e+00 3.66 -4.568889662e+00 -4.719725062e+00 -4.809223063e+00 3.68 -4.559261463e+00 -4.712072646e+00 -4.802445490e+00 3.70 -4.549450849e+00 -4.704054931e+00 -4.794776268e+00 3.72 -4.539465928e+00 -4.695698955e+00 -4.786281815e+00 3.74 -4.529316679e+00 -4.687030063e+00 -4.777026768e+00 3.76 -4.519013060e+00 -4.678072187e+00 -4.767074253e+00 3.78 -4.508564072e+00 -4.668848114e+00 -4.756486148e+00 3.80 -4.497977845e+00 -4.659379744e+00 -4.745323164e+00 3.82 -4.487261762e+00 -4.649688332e+00 -4.733643558e+00 3.84 -4.476422567e+00 -4.639794726e+00 -4.721501870e+00 3.86 -4.465466465e+00 -4.629719578e+00 -4.708948963e+00 3.88 -4.454399223e+00 -4.619483553e+00 -4.696032190e+00 3.90 -4.443226257e+00 -4.609107337e+00 -4.682795543e+00 3.92 -4.431952710e+00 -4.598611038e+00 -4.669279799e+00 3.94 -4.420583534e+00 -4.588013961e+00 -4.655522663e+00 3.96 -4.409123552e+00 -4.577334719e+00 -4.641558896e+00 3.98 -4.397577524e+00 -4.566591346e+00 -4.627420441e+00 4.00 -4.385950203e+00 -4.555801257e+00 -4.613136549e+00 4.02 -4.374246387e+00 -4.544980615e+00 -4.598733883e+00 4.04 -4.362470961e+00 -4.534144057e+00 -4.584236637e+00 4.06 -4.350628938e+00 -4.523304754e+00 -4.569666631e+00 4.08 -4.338725495e+00 -4.512474484e+00 -4.555043416e+00 4.10 -4.326765999e+00 -4.501663692e+00 -4.540384389e+00 4.12 -4.314756037e+00 -4.490881558e+00 -4.525705304e+00 4.14 -4.302701432e+00 -4.480136048e+00 -4.511020903e+00 4.16 -4.290608261e+00 -4.469433969e+00 -4.496345060e+00 4.18 -4.278482867e+00 -4.458781020e+00 -4.481690858e+00 4.20 -4.266331869e+00 -4.448181835e+00 -4.467070650e+00 4.22 -4.254162166e+00 -4.437640031e+00 -4.452496127e+00 4.24 -4.241980940e+00 -4.427158244e+00 -4.437978371e+00 4.26 -4.229795655e+00 -4.416738173e+00 -4.423527913e+00 4.28 -4.217614059e+00 -4.406380609e+00 -4.409154781e+00 4.30 -4.205444247e+00 -4.396085472e+00 -4.394868551e+00 4.32 -4.193294765e+00 -4.385851846e+00 -4.380678388e+00 4.34 -4.181174613e+00 -4.375678005e+00 -4.366593088e+00 4.36 -4.169093235e+00 -4.365561566e+00 -4.352621116e+00 4.38 -4.157060484e+00 -4.355499885e+00 -4.338770642e+00 4.40 -4.145086254e+00 -4.345490213e+00 -4.325049577e+00 4.42 -4.133179897e+00 -4.335529731e+00 -4.311465599e+00 4.44 -4.121350131e+00 -4.325615573e+00 -4.298026188e+00 4.46 -4.109605047e+00 -4.315744864e+00 -4.284738648e+00 4.48 -4.097952116e+00 -4.305914735e+00 -4.271610138e+00 4.50 -4.086398219e+00 -4.296122354e+00 -4.258647594e+00 4.52 -4.074949746e+00 -4.286364948e+00 -4.245857387e+00 4.54 -4.063612640e+00 -4.276639822e+00 -4.233245187e+00 4.56 -4.052392406e+00 -4.266944382e+00 -4.220815990e+00 4.58 -4.041294119e+00 -4.257276149e+00 -4.208574143e+00 4.60 -4.030322434e+00 -4.247632780e+00 -4.196523369e+00 4.62 -4.019481595e+00 -4.238012083e+00 -4.184666789e+00 4.64 -4.008775447e+00 -4.228412028e+00 -4.173006948e+00 4.66 -3.998207444e+00 -4.218830767e+00 -4.161545832e+00 4.68 -3.987780659e+00 -4.209266638e+00 -4.150284893e+00 4.70 -3.977497797e+00 -4.199718182e+00 -4.139225063e+00 4.72 -3.967361202e+00 -4.190184149e+00 -4.128366776e+00 4.74 -3.957372871e+00 -4.180663510e+00 -4.117709980e+00 4.76 -3.947534464e+00 -4.171155460e+00 -4.107254160e+00 4.78 -3.937847312e+00 -4.161659430e+00 -4.096998345e+00 4.80 -3.928312427e+00 -4.152175087e+00 -4.086941125e+00 4.82 -3.918930515e+00 -4.142702344e+00 -4.077080665e+00 4.84 -3.909701985e+00 -4.133241358e+00 -4.067414711e+00 4.86 -3.900626953e+00 -4.123792539e+00 -4.057940608e+00 4.88 -3.891705259e+00 -4.114356547e+00 -4.048655303e+00 4.90 -3.882936470e+00 -4.104934297e+00 -4.039555356e+00 4.92 -3.874319888e+00 -4.095526954e+00 -4.030636949e+00 4.94 -3.865854563e+00 -4.086135942e+00 -4.021895891e+00 4.96 -3.857539293e+00 -4.076762932e+00 -4.013327626e+00 4.98 -3.849372637e+00 -4.067409850e+00 -4.004927236e+00 5.00 -3.841352918e+00 -4.058078869e+00 -3.996689449e+00 5.02 -3.833478242e+00 -4.048772405e+00 -3.988608661e+00 5.04 -3.825746596e+00 -4.039493076e+00 -3.980679170e+00 5.06 -3.818155957e+00 -4.030243664e+00 -3.972895403e+00 5.08 -3.810704300e+00 -4.021027114e+00 -3.965251941e+00 5.10 -3.803389596e+00 -4.011846528e+00 -3.957743516e+00 5.12 -3.796209815e+00 -4.002705172e+00 -3.950365018e+00 5.14 -3.789162928e+00 -3.993606470e+00 -3.943111487e+00 5.16 -3.782246903e+00 -3.984554002e+00 -3.935978123e+00 5.18 -3.775459707e+00 -3.975551506e+00 -3.928960280e+00 5.20 -3.768799309e+00 -3.966602869e+00 -3.922053470e+00 5.22 -3.762263676e+00 -3.957712127e+00 -3.915253362e+00 5.24 -3.755850775e+00 -3.948883452e+00 -3.908555783e+00 5.26 -3.749558572e+00 -3.940121013e+00 -3.901956719e+00 5.28 -3.743385032e+00 -3.931428803e+00 -3.895452314e+00 5.30 -3.737328119e+00 -3.922810615e+00 -3.889038874e+00 5.32 -3.731385796e+00 -3.914270048e+00 -3.882712860e+00 5.34 -3.725556025e+00 -3.905810502e+00 -3.876470896e+00 5.36 -3.719836764e+00 -3.897435185e+00 -3.870309762e+00 5.38 -3.714226001e+00 -3.889147111e+00 -3.864226401e+00 5.40 -3.708721806e+00 -3.880949107e+00 -3.858217914e+00 5.42 -3.703322337e+00 -3.872843810e+00 -3.852281559e+00 5.44 -3.698025841e+00 -3.864833676e+00 -3.846414755e+00 5.46 -3.692830649e+00 -3.856920979e+00 -3.840615078e+00 5.48 -3.687735178e+00 -3.849107816e+00 -3.834880264e+00 5.50 -3.682737927e+00 -3.841396110e+00 -3.829208205e+00 5.52 -3.677837476e+00 -3.833787616e+00 -3.823596948e+00 5.54 -3.673032485e+00 -3.826283919e+00 -3.818044698e+00 5.56 -3.668321691e+00 -3.818886445e+00 -3.812549815e+00 5.58 -3.663703877e+00 -3.811596460e+00 -3.807110813e+00 5.60 -3.659177801e+00 -3.804415077e+00 -3.801726360e+00 5.62 -3.654742186e+00 -3.797343256e+00 -3.796395275e+00 5.64 -3.650395714e+00 -3.790381812e+00 -3.791116529e+00 5.66 -3.646137027e+00 -3.783531416e+00 -3.785889244e+00 5.68 -3.641964729e+00 -3.776792601e+00 -3.780712689e+00 5.70 -3.637877384e+00 -3.770165763e+00 -3.775586283e+00 5.72 -3.633873514e+00 -3.763651166e+00 -3.770509591e+00 5.74 -3.629951600e+00 -3.757248947e+00 -3.765482321e+00 5.76 -3.626110083e+00 -3.750959116e+00 -3.760504327e+00 5.78 -3.622347357e+00 -3.744781563e+00 -3.755575606e+00 5.80 -3.618661787e+00 -3.738716056e+00 -3.750696276e+00 5.82 -3.615051756e+00 -3.732762250e+00 -3.745866491e+00 5.84 -3.611515691e+00 -3.726919685e+00 -3.741086402e+00 5.86 -3.608052063e+00 -3.721187791e+00 -3.736356150e+00 5.88 -3.604659382e+00 -3.715565888e+00 -3.731675869e+00 5.90 -3.601336201e+00 -3.710053191e+00 -3.727045686e+00 5.92 -3.598081112e+00 -3.704648811e+00 -3.722465718e+00 5.94 -3.594892743e+00 -3.699351756e+00 -3.717936076e+00 5.96 -3.591769761e+00 -3.694160934e+00 -3.713456861e+00 5.98 -3.588710867e+00 -3.689075152e+00 -3.709028165e+00 6.00 -3.585714798e+00 -3.684093121e+00 -3.704650072e+00