# 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 = H3O # 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 -1.115500585e+00 nan nan 1.56 -4.552705987e+00 nan nan 1.58 -7.503156179e+00 nan nan 1.60 -9.777192823e+00 nan nan 1.62 -1.128855670e+01 nan nan 1.64 -1.204860684e+01 nan nan 1.66 -1.213772883e+01 nan nan 1.68 -1.171036625e+01 -2.861447901e+00 nan 1.70 -1.092934462e+01 -5.960445444e+00 nan 1.72 -9.951764192e+00 -8.562765784e+00 6.597296023e-01 1.74 -8.926261257e+00 -1.050711240e+01 -2.876962767e+00 1.76 -7.875070646e+00 -1.171650085e+01 -5.978626277e+00 1.78 -6.854531699e+00 -1.222082742e+01 -8.440625943e+00 1.80 -5.904777800e+00 -1.213068877e+01 -1.012281714e+01 1.82 -5.051739948e+00 -1.159382801e+01 -1.100650031e+01 1.84 -4.309466011e+00 -1.077506779e+01 -1.118723117e+01 1.86 -3.682639068e+00 -9.791527361e+00 -1.082228008e+01 1.88 -3.168972783e+00 -8.735679570e+00 -1.007998982e+01 1.90 -2.761248927e+00 -7.677091336e+00 -9.110095026e+00 1.92 -2.449093797e+00 -6.665581001e+00 -8.031594135e+00 1.94 -2.221512081e+00 -5.727956119e+00 -6.933479876e+00 1.96 -2.063486979e+00 -4.894166414e+00 -5.878501778e+00 1.98 -1.963520285e+00 -4.199553211e+00 -4.907738103e+00 2.00 -1.911376842e+00 -3.616523940e+00 -4.049190654e+00 2.02 -1.896533257e+00 -3.128526603e+00 -3.303837876e+00 2.04 -1.955868227e+00 -2.734388889e+00 -2.682358291e+00 2.06 -2.054437656e+00 -2.424828882e+00 -2.177465413e+00 2.08 -2.152185042e+00 -2.190564102e+00 -1.782461892e+00 2.10 -2.247768472e+00 -2.021759822e+00 -1.486929084e+00 2.12 -2.363986676e+00 -1.971332272e+00 -1.371270128e+00 2.14 -2.470719827e+00 -1.952663442e+00 -1.307974539e+00 2.16 -2.567959228e+00 -1.958492737e+00 -1.286223398e+00 2.18 -2.656410646e+00 -1.984185319e+00 -1.299106917e+00 2.20 -2.736700338e+00 -2.024760666e+00 -1.338131837e+00 2.22 -2.809373037e+00 -2.076855424e+00 -1.398335398e+00 2.24 -2.874895161e+00 -2.137075652e+00 -1.473865651e+00 2.26 -2.933663781e+00 -2.202637023e+00 -1.559753789e+00 2.28 -2.986043918e+00 -2.300078684e+00 -1.695244536e+00 2.30 -3.032394113e+00 -2.408689778e+00 -1.849389889e+00 2.32 -3.073053074e+00 -2.507926427e+00 -1.991218295e+00 2.34 -3.108341981e+00 -2.598367620e+00 -2.121507621e+00 2.36 -3.138577673e+00 -2.680538304e+00 -2.240946597e+00 2.38 -3.164075667e+00 -2.754952189e+00 -2.350143245e+00 2.40 -3.185152576e+00 -2.822115928e+00 -2.449664977e+00 2.42 -3.202129406e+00 -2.882531780e+00 -2.540067955e+00 2.44 -3.215327226e+00 -2.936697102e+00 -2.621900961e+00 2.46 -3.225047635e+00 -2.985090015e+00 -2.695698114e+00 2.48 -3.231572043e+00 -3.028148495e+00 -2.761963730e+00 2.50 -3.235163941e+00 -3.066269637e+00 -2.821171593e+00 2.52 -3.236070711e+00 -3.099813613e+00 -2.873768224e+00 2.54 -3.234528841e+00 -3.129112724e+00 -2.920184109e+00 2.56 -3.230769354e+00 -3.154479964e+00 -2.960844497e+00 2.58 -3.225023024e+00 -3.176211663e+00 -2.996171639e+00 2.60 -3.217516100e+00 -3.194589268e+00 -3.026585368e+00 2.62 -3.208461014e+00 -3.209880820e+00 -3.052495352e+00 2.64 -3.198056227e+00 -3.222341213e+00 -3.074291388e+00 2.66 -3.186487108e+00 -3.232209454e+00 -3.092343394e+00 2.68 -3.173926779e+00 -3.239703297e+00 -3.107002669e+00 2.70 -3.160536912e+00 -3.245014398e+00 -3.118603091e+00 2.72 -3.146468505e+00 -3.248308628e+00 -3.127462277e+00 2.74 -3.131862817e+00 -3.249726928e+00 -3.133882716e+00 2.76 -3.116854806e+00 -3.249387382e+00 -3.138152870e+00 2.78 -3.101573264e+00 -3.247397440e+00 -3.140548271e+00 2.80 -3.086133546e+00 -3.243864375e+00 -3.141330005e+00 2.82 -3.070637182e+00 -3.238896472e+00 -3.140733917e+00 2.84 -3.055173016e+00 -3.232603477e+00 -3.138966192e+00 2.86 -3.039817858e+00 -3.225097041e+00 -3.136204630e+00 2.88 -3.024637068e+00 -3.216491143e+00 -3.132599924e+00 2.90 -3.009685109e+00 -3.206902496e+00 -3.128276911e+00 2.92 -2.995007343e+00 -3.196450011e+00 -3.123340036e+00 2.94 -2.980643231e+00 -3.185253222e+00 -3.117883567e+00 2.96 -2.966627280e+00 -3.173429056e+00 -3.111994239e+00 2.98 -2.952989811e+00 -3.161084492e+00 -3.105751701e+00 3.00 -2.939758201e+00 -3.148315149e+00 -3.099228935e+00 3.02 -2.926953624e+00 -3.135205819e+00 -3.092492622e+00 3.04 -2.914587558e+00 -3.121830988e+00 -3.085603065e+00 3.06 -2.902666226e+00 -3.108255298e+00 -3.078612085e+00 3.08 -2.891193520e+00 -3.094534150e+00 -3.071561863e+00 3.10 -2.880171203e+00 -3.080716605e+00 -3.064485065e+00 3.12 -2.869598984e+00 -3.066848791e+00 -3.057404965e+00 3.14 -2.859474576e+00 -3.052974504e+00 -3.050335525e+00 3.16 -2.849793746e+00 -3.039135414e+00 -3.043281415e+00 3.18 -2.840550345e+00 -3.025371236e+00 -3.036238256e+00 3.20 -2.831736333e+00 -3.011719876e+00 -3.029196642e+00 3.22 -2.823341794e+00 -2.998217539e+00 -3.022147390e+00 3.24 -2.815354935e+00 -2.984898832e+00 -3.015082342e+00 3.26 -2.807762110e+00 -2.971796823e+00 -3.007994534e+00 3.28 -2.800548497e+00 -2.958943100e+00 -3.000878384e+00 3.30 -2.793699209e+00 -2.946367797e+00 -2.993729895e+00 3.32 -2.787199044e+00 -2.934099622e+00 -2.986546863e+00 3.34 -2.781031365e+00 -2.922165864e+00 -2.979329099e+00 3.36 -2.775177883e+00 -2.910591866e+00 -2.972078133e+00 3.38 -2.769619066e+00 -2.899398675e+00 -2.964795094e+00 3.40 -2.764334336e+00 -2.888601977e+00 -2.957479733e+00 3.42 -2.759302063e+00 -2.878212164e+00 -2.950130504e+00 3.44 -2.754499560e+00 -2.868234424e+00 -2.942744677e+00 3.46 -2.749903072e+00 -2.858668800e+00 -2.935318448e+00 3.48 -2.745487767e+00 -2.849510237e+00 -2.927847041e+00 3.50 -2.741227735e+00 -2.840748603e+00 -2.920324816e+00 3.52 -2.737095979e+00 -2.832368693e+00 -2.912745363e+00 3.54 -2.733064426e+00 -2.824350205e+00 -2.905101602e+00 3.56 -2.729104185e+00 -2.816668246e+00 -2.897386018e+00 3.58 -2.725187137e+00 -2.809296499e+00 -2.889591606e+00 3.60 -2.721286981e+00 -2.802209233e+00 -2.881712500e+00 3.62 -2.717379400e+00 -2.795381464e+00 -2.873744119e+00 3.64 -2.713442191e+00 -2.788789033e+00 -2.865683280e+00 3.66 -2.709455391e+00 -2.782408697e+00 -2.857528303e+00 3.68 -2.705401543e+00 -2.776218225e+00 -2.849279114e+00 3.70 -2.701266320e+00 -2.770196495e+00 -2.840937337e+00 3.72 -2.697038853e+00 -2.764323596e+00 -2.832506378e+00 3.74 -2.692711473e+00 -2.758580929e+00 -2.823991502e+00 3.76 -2.688277848e+00 -2.752951310e+00 -2.815399904e+00 3.78 -2.683732027e+00 -2.747419070e+00 -2.806740767e+00 3.80 -2.679068428e+00 -2.741970150e+00 -2.798025186e+00 3.82 -2.674281869e+00 -2.736592194e+00 -2.789264825e+00 3.84 -2.669367588e+00 -2.731274630e+00 -2.780470608e+00 3.86 -2.664321271e+00 -2.726008757e+00 -2.771652606e+00 3.88 -2.659139069e+00 -2.720787808e+00 -2.762820046e+00 3.90 -2.653817617e+00 -2.715606857e+00 -2.753981311e+00 3.92 -2.648354053e+00 -2.710462167e+00 -2.745143949e+00 3.94 -2.642746034e+00 -2.705350883e+00 -2.736314673e+00 3.96 -2.636991747e+00 -2.700271034e+00 -2.727499371e+00 3.98 -2.631089919e+00 -2.695221546e+00 -2.718703108e+00 4.00 -2.625039833e+00 -2.690202115e+00 -2.709930128e+00 4.02 -2.618841328e+00 -2.685212529e+00 -2.701183866e+00 4.04 -2.612494808e+00 -2.680252337e+00 -2.692466947e+00 4.06 -2.606001245e+00 -2.675320825e+00 -2.683781190e+00 4.08 -2.599362182e+00 -2.670417014e+00 -2.675127619e+00 4.10 -2.592579728e+00 -2.665539655e+00 -2.666506485e+00 4.12 -2.585656561e+00 -2.660687224e+00 -2.657917668e+00 4.14 -2.578595919e+00 -2.655857911e+00 -2.649361199e+00 4.16 -2.571401598e+00 -2.651049620e+00 -2.640837327e+00 4.18 -2.564077944e+00 -2.646259955e+00 -2.632346535e+00 4.20 -2.556629840e+00 -2.641486218e+00 -2.623889538e+00 4.22 -2.549062699e+00 -2.636725403e+00 -2.615467294e+00 4.24 -2.541382453e+00 -2.631974183e+00 -2.607081003e+00 4.26 -2.533595537e+00 -2.627228908e+00 -2.598732115e+00 4.28 -2.525708879e+00 -2.622485597e+00 -2.590422331e+00 4.30 -2.517729952e+00 -2.617739931e+00 -2.582153603e+00 4.32 -2.509666865e+00 -2.612987245e+00 -2.573928142e+00 4.34 -2.501528358e+00 -2.608222525e+00 -2.565748412e+00 4.36 -2.493323785e+00 -2.603440515e+00 -2.557617137e+00 4.38 -2.485063079e+00 -2.598636061e+00 -2.549537296e+00 4.40 -2.476756389e+00 -2.593804229e+00 -2.541512131e+00 4.42 -2.468413509e+00 -2.588940312e+00 -2.533545137e+00 4.44 -2.460043779e+00 -2.584039833e+00 -2.525640071e+00 4.46 -2.451656074e+00 -2.579098549e+00 -2.517800946e+00 4.48 -2.443258802e+00 -2.574112453e+00 -2.510032032e+00 4.50 -2.434859921e+00 -2.569077779e+00 -2.502337766e+00 4.52 -2.426467020e+00 -2.563991003e+00 -2.494722384e+00 4.54 -2.418087356e+00 -2.558848849e+00 -2.487189781e+00 4.56 -2.409727849e+00 -2.553648291e+00 -2.479743499e+00 4.58 -2.401395084e+00 -2.548386554e+00 -2.472386737e+00 4.60 -2.393095310e+00 -2.543061119e+00 -2.465122348e+00 4.62 -2.384834437e+00 -2.537669725e+00 -2.457952843e+00 4.64 -2.376618042e+00 -2.532210371e+00 -2.450880393e+00 4.66 -2.368451369e+00 -2.526681318e+00 -2.443906831e+00 4.68 -2.360339330e+00 -2.521081092e+00 -2.437033655e+00 4.70 -2.352286511e+00 -2.515408488e+00 -2.430262026e+00 4.72 -2.344297170e+00 -2.509662566e+00 -2.423592775e+00 4.74 -2.336375246e+00 -2.503842660e+00 -2.417026399e+00 4.76 -2.328524359e+00 -2.497948374e+00 -2.410563068e+00 4.78 -2.320747818e+00 -2.491979586e+00 -2.404202621e+00 4.80 -2.313048619e+00 -2.485936450e+00 -2.397944568e+00 4.82 -2.305429456e+00 -2.479819393e+00 -2.391788093e+00 4.84 -2.297892720e+00 -2.473629120e+00 -2.385732050e+00 4.86 -2.290440509e+00 -2.467366614e+00 -2.379774967e+00 4.88 -2.283074625e+00 -2.461033131e+00 -2.373915042e+00 4.90 -2.275796585e+00 -2.454630210e+00 -2.368150145e+00 4.92 -2.268607622e+00 -2.448159662e+00 -2.362477816e+00 4.94 -2.261508689e+00 -2.441623578e+00 -2.356895262e+00 4.96 -2.254500464e+00 -2.435024323e+00 -2.351399359e+00 4.98 -2.247583352e+00 -2.428364537e+00 -2.345986648e+00 5.00 -2.240757493e+00 -2.421647136e+00 -2.340653332e+00 5.02 -2.234022767e+00 -2.414875301e+00 -2.335395299e+00 5.04 -2.227378906e+00 -2.408052454e+00 -2.330208342e+00 5.06 -2.220825595e+00 -2.401182220e+00 -2.325088388e+00 5.08 -2.214362478e+00 -2.394268434e+00 -2.320031518e+00 5.10 -2.207989165e+00 -2.387315136e+00 -2.315033963e+00 5.12 -2.201705225e+00 -2.380326576e+00 -2.310092105e+00 5.14 -2.195510192e+00 -2.373307210e+00 -2.305202472e+00 5.16 -2.189403560e+00 -2.366261705e+00 -2.300361742e+00 5.18 -2.183384788e+00 -2.359194931e+00 -2.295566738e+00 5.20 -2.177453297e+00 -2.352111962e+00 -2.290814430e+00 5.22 -2.171608470e+00 -2.345018071e+00 -2.286101930e+00 5.24 -2.165849653e+00 -2.337918720e+00 -2.281426498e+00 5.26 -2.160176157e+00 -2.330819411e+00 -2.276785533e+00 5.28 -2.154587252e+00 -2.323725500e+00 -2.272176581e+00 5.30 -2.149082172e+00 -2.316642172e+00 -2.267597328e+00 5.32 -2.143660114e+00 -2.309574438e+00 -2.263045602e+00 5.34 -2.138320236e+00 -2.302527134e+00 -2.258519373e+00 5.36 -2.133061660e+00 -2.295504917e+00 -2.254016751e+00 5.38 -2.127883503e+00 -2.288512266e+00 -2.249535989e+00 5.40 -2.122784932e+00 -2.281553478e+00 -2.245075478e+00 5.42 -2.117765173e+00 -2.274632674e+00 -2.240633748e+00 5.44 -2.112823511e+00 -2.267753792e+00 -2.236209471e+00 5.46 -2.107959292e+00 -2.260920592e+00 -2.231801457e+00 5.48 -2.103171916e+00 -2.254136654e+00 -2.227408655e+00 5.50 -2.098460841e+00 -2.247405380e+00 -2.223030150e+00 5.52 -2.093825581e+00 -2.240729998e+00 -2.218665167e+00 5.54 -2.089265704e+00 -2.234113557e+00 -2.214313069e+00 5.56 -2.084780834e+00 -2.227558935e+00 -2.209973355e+00 5.58 -2.080370612e+00 -2.221068837e+00 -2.205645659e+00 5.60 -2.076034631e+00 -2.214645799e+00 -2.201329752e+00 5.62 -2.071772416e+00 -2.208292187e+00 -2.197025542e+00 5.64 -2.067583423e+00 -2.202010205e+00 -2.192733069e+00 5.66 -2.063467043e+00 -2.195801891e+00 -2.188452509e+00 5.68 -2.059422596e+00 -2.189669121e+00 -2.184184170e+00 5.70 -2.055449336e+00 -2.183613616e+00 -2.179928495e+00 5.72 -2.051546449e+00 -2.177636938e+00 -2.175686057e+00 5.74 -2.047713051e+00 -2.171740494e+00 -2.171457563e+00 5.76 -2.043948189e+00 -2.165925541e+00 -2.167243848e+00 5.78 -2.040250841e+00 -2.160193187e+00 -2.163045880e+00 5.80 -2.036619926e+00 -2.154544390e+00 -2.158864734e+00 5.82 -2.033054361e+00 -2.148979966e+00 -2.154701511e+00 5.84 -2.029553085e+00 -2.143500585e+00 -2.150557286e+00 5.86 -2.026115065e+00 -2.138106779e+00 -2.146433110e+00 5.88 -2.022739289e+00 -2.132798938e+00 -2.142330011e+00 5.90 -2.019424768e+00 -2.127577315e+00 -2.138248993e+00 5.92 -2.016170536e+00 -2.122442029e+00 -2.134191034e+00 5.94 -2.012975647e+00 -2.117393064e+00 -2.130157087e+00 5.96 -2.009839178e+00 -2.112430269e+00 -2.126148081e+00 5.98 -2.006760223e+00 -2.107553363e+00 -2.122164919e+00 6.00 -2.003737899e+00 -2.102761936e+00 -2.118208479e+00