# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Tersoff-J--Si-C # implementation = 1989--Tersoff-J--Si-C--LAMMPS--ipr1 # composition = CSi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan 2.340854744e+03 2.340854744e+03 nan nan 0.58 nan nan nan nan 2.061530304e+03 2.061530304e+03 nan nan 0.60 nan nan nan nan 1.823000231e+03 1.823000231e+03 nan nan 0.62 nan nan nan nan 1.623817256e+03 1.623817256e+03 nan nan 0.64 nan nan nan nan 1.448666958e+03 1.448666958e+03 nan nan 0.66 2.157510220e+03 2.157510220e+03 nan nan 1.286272607e+03 1.286272607e+03 nan nan 0.68 1.932802713e+03 1.932802713e+03 nan nan 1.138403327e+03 1.138403327e+03 nan nan 0.70 1.735808142e+03 1.735808142e+03 2.373233944e+03 2.373233944e+03 1.012036540e+03 1.012036540e+03 nan nan 0.72 1.565740767e+03 1.565740767e+03 2.140443613e+03 2.140443613e+03 9.044891094e+02 9.044891094e+02 2.276232210e+03 2.276232210e+03 0.74 1.412897741e+03 1.412897741e+03 1.940000439e+03 1.940000439e+03 8.157629128e+02 8.157629128e+02 2.063436266e+03 2.063436266e+03 0.76 1.268942982e+03 1.268942982e+03 1.756521158e+03 1.756521158e+03 7.352310703e+02 7.352310703e+02 1.874718967e+03 1.874718967e+03 0.78 1.135468787e+03 1.135468787e+03 1.587328349e+03 1.587328349e+03 6.577492713e+02 6.577492713e+02 1.702736158e+03 1.702736158e+03 0.80 1.018434663e+03 1.018434663e+03 1.434564573e+03 1.434564573e+03 5.872887987e+02 5.872887987e+02 1.546859471e+03 1.546859471e+03 0.82 9.194009878e+02 9.194009878e+02 1.299386947e+03 1.299386947e+03 5.279028148e+02 5.279028148e+02 1.407290558e+03 1.407290558e+03 0.84 8.360540913e+02 8.360540913e+02 1.183854855e+03 1.183854855e+03 4.791178161e+02 4.791178161e+02 1.281799126e+03 1.281799126e+03 0.86 7.648555398e+02 7.648555398e+02 1.082384797e+03 1.082384797e+03 4.345852813e+02 4.345852813e+02 1.167535426e+03 1.167535426e+03 0.88 6.989380117e+02 6.989380117e+02 9.928522479e+02 9.928522479e+02 3.937514712e+02 3.937514712e+02 1.062060651e+03 1.062060651e+03 0.90 6.368946561e+02 6.368946561e+02 9.094866607e+02 9.094866607e+02 3.561942999e+02 3.561942999e+02 9.663568337e+02 9.663568337e+02 0.92 5.802057095e+02 5.802057095e+02 8.319179900e+02 8.319179900e+02 3.223204597e+02 3.223204597e+02 8.818193684e+02 8.818193684e+02 0.94 5.302259607e+02 5.302259607e+02 7.601834575e+02 7.601834575e+02 2.916308307e+02 2.916308307e+02 8.072470119e+02 8.072470119e+02 0.96 4.869050254e+02 4.869050254e+02 6.946914955e+02 6.946914955e+02 2.638164332e+02 2.638164332e+02 7.406547309e+02 7.406547309e+02 0.98 4.465289398e+02 4.465289398e+02 6.345132649e+02 6.345132649e+02 2.374986728e+02 2.374986728e+02 6.805243006e+02 6.805243006e+02 1.00 4.079913538e+02 4.079913538e+02 5.804696108e+02 5.804696108e+02 2.130741979e+02 2.130741979e+02 6.250355183e+02 6.250355183e+02 1.02 3.700957514e+02 3.700957514e+02 5.318287608e+02 5.318287608e+02 1.906344309e+02 1.906344309e+02 5.741012061e+02 5.741012061e+02 1.04 3.341785550e+02 3.341785550e+02 4.884322970e+02 4.884322970e+02 1.708402747e+02 1.708402747e+02 5.262766560e+02 5.262766560e+02 1.06 3.015359575e+02 3.015359575e+02 4.502449210e+02 4.502449210e+02 1.550852410e+02 1.550852410e+02 4.813243606e+02 4.813243606e+02 1.08 2.724444757e+02 2.724444757e+02 4.143342953e+02 4.143342953e+02 1.422852267e+02 1.422852267e+02 4.399807683e+02 4.399807683e+02 1.10 2.470947054e+02 2.470947054e+02 3.799557747e+02 3.799557747e+02 1.305564990e+02 1.305564990e+02 4.031581701e+02 4.031581701e+02 1.12 2.253574320e+02 2.253574320e+02 3.478820935e+02 3.478820935e+02 1.196628458e+02 1.196628458e+02 3.702694082e+02 3.702694082e+02 1.14 2.052549594e+02 2.052549594e+02 3.188577545e+02 3.188577545e+02 1.093789748e+02 1.093789748e+02 3.404058177e+02 3.404058177e+02 1.16 1.855310097e+02 1.855310097e+02 2.934219693e+02 2.934219693e+02 9.964970930e+01 9.964970930e+01 3.134751797e+02 3.134751797e+02 1.18 1.669350172e+02 1.669350172e+02 2.691898154e+02 2.691898154e+02 8.978751735e+01 8.978751735e+01 2.890320107e+02 2.890320107e+02 1.20 1.503996586e+02 1.503996586e+02 2.446701559e+02 2.446701559e+02 7.959296256e+01 7.959296256e+01 2.665026546e+02 2.665026546e+02 1.22 1.369015713e+02 1.369015713e+02 2.204686733e+02 2.204686733e+02 6.927739386e+01 6.927739386e+01 2.460386460e+02 2.460386460e+02 1.24 1.261148157e+02 1.261148157e+02 1.971819504e+02 1.971819504e+02 5.892940342e+01 5.892940342e+01 2.272245508e+02 2.272245508e+02 1.26 1.162122842e+02 1.162122842e+02 1.754710872e+02 1.754710872e+02 4.846422529e+01 4.846422529e+01 2.093274456e+02 2.093274456e+02 1.28 1.069997795e+02 1.069997795e+02 1.563995090e+02 1.563995090e+02 3.798611834e+01 3.798611834e+01 1.919246726e+02 1.919246726e+02 1.30 9.782909986e+01 9.782909986e+01 1.413985404e+02 1.413985404e+02 2.930189396e+01 2.930189396e+01 1.753654741e+02 1.753654741e+02 1.32 8.868502881e+01 8.868502881e+01 1.303993867e+02 1.303993867e+02 2.510098249e+01 2.510098249e+01 1.594054700e+02 1.594054700e+02 1.34 7.973925886e+01 7.973925886e+01 1.206395416e+02 1.206395416e+02 2.223491018e+01 2.223491018e+01 1.440675491e+02 1.440675491e+02 1.36 7.108250497e+01 7.108250497e+01 1.114987307e+02 1.114987307e+02 1.961080203e+01 1.961080203e+01 1.295929117e+02 1.295929117e+02 1.38 6.255550727e+01 6.255550727e+01 1.025693141e+02 1.025693141e+02 1.721006718e+01 1.721006718e+01 1.160401187e+02 1.160401187e+02 1.40 5.422928207e+01 5.422928207e+01 9.388547450e+01 9.388547450e+01 1.501549479e+01 1.501549479e+01 1.039700839e+02 1.039700839e+02 1.42 4.626824666e+01 4.626824666e+01 8.558126388e+01 8.558126388e+01 1.301115264e+01 1.301115264e+01 9.398451937e+01 9.398451937e+01 1.44 3.906504391e+01 3.906504391e+01 7.780712168e+01 7.780712168e+01 1.118229317e+01 1.118229317e+01 8.529355176e+01 8.529355176e+01 1.46 3.327821084e+01 3.327821084e+01 7.071710139e+01 7.071710139e+01 9.515266444e+00 9.515266444e+00 7.755581890e+01 7.755581890e+01 1.48 2.884521124e+01 2.884521124e+01 6.444177864e+01 6.444177864e+01 7.997439486e+00 7.997439486e+00 7.071255770e+01 7.071255770e+01 1.50 2.570949722e+01 2.570949722e+01 5.904451742e+01 5.904451742e+01 6.617121558e+00 6.617121558e+00 6.483725325e+01 6.483725325e+01 1.52 2.302247547e+01 2.302247547e+01 5.426147221e+01 5.426147221e+01 5.363494922e+00 5.363494922e+00 5.966547664e+01 5.966547664e+01 1.54 2.054744805e+01 2.054744805e+01 4.982140195e+01 4.982140195e+01 4.226550686e+00 4.226550686e+00 5.491711106e+01 5.491711106e+01 1.56 1.826931449e+01 1.826931449e+01 4.570069364e+01 4.570069364e+01 3.197029352e+00 3.197029352e+00 5.054795292e+01 5.054795292e+01 1.58 1.617399976e+01 1.617399976e+01 4.182556621e+01 4.182556621e+01 2.266365724e+00 2.266365724e+00 4.648744977e+01 4.648744977e+01 1.60 1.424838629e+01 1.424838629e+01 3.814870511e+01 3.814870511e+01 1.426637867e+00 1.426637867e+00 4.255018976e+01 4.255018976e+01 1.62 1.248025049e+01 1.248025049e+01 3.466994071e+01 3.466994071e+01 6.705197854e-01 6.705197854e-01 3.863053452e+01 3.863053452e+01 1.64 1.085820335e+01 1.085820335e+01 3.138761657e+01 3.138761657e+01 -8.762409034e-03 -8.762409034e-03 3.479156151e+01 3.479156151e+01 1.66 9.371635023e+00 9.371635023e+00 2.827980012e+01 2.827980012e+01 -6.264175812e-01 -6.264175812e-01 3.110201652e+01 3.110201652e+01 1.68 8.010662940e+00 8.010662940e+00 2.511501591e+01 2.511501591e+01 -1.291381248e+00 -1.291381248e+00 2.763395213e+01 2.763395213e+01 1.70 6.766083425e+00 6.766083425e+00 2.188824321e+01 2.188824321e+01 -1.997618961e+00 -1.997618961e+00 2.446124495e+01 2.446124495e+01 1.72 5.629326421e+00 5.629326421e+00 1.868308357e+01 1.868308357e+01 -2.704870396e+00 -2.704870396e+00 2.165433894e+01 2.165433894e+01 1.74 4.592413203e+00 4.592413203e+00 1.558584054e+01 1.558584054e+01 -3.389637504e+00 -3.389637504e+00 1.926506104e+01 1.926506104e+01 1.76 3.647916883e+00 3.647916883e+00 1.268835166e+01 1.268835166e+01 -4.050685994e+00 -4.050685994e+00 1.727392199e+01 1.727392199e+01 1.78 2.788925490e+00 2.788925490e+00 1.009330776e+01 1.009330776e+01 -4.703273713e+00 -4.703273713e+00 1.546922360e+01 1.546922360e+01 1.80 2.009007490e+00 2.009007490e+00 7.913690757e+00 7.913690757e+00 -5.350873819e+00 -5.350873819e+00 1.377440714e+01 1.377440714e+01 1.82 1.302179571e+00 1.302179571e+00 6.252416544e+00 6.252416544e+00 -5.917012750e+00 -5.917012750e+00 1.218778133e+01 1.218778133e+01 1.84 6.628765490e-01 6.628765490e-01 5.093199415e+00 5.093199415e+00 -6.146226808e+00 -6.146226808e+00 1.070718000e+01 1.070718000e+01 1.86 8.592325341e-02 8.592325341e-02 4.154265295e+00 4.154265295e+00 -6.162400736e+00 -6.162400736e+00 9.290059486e+00 9.290059486e+00 1.88 -4.334917304e-01 -4.334917304e-01 3.294193352e+00 3.294193352e+00 -6.163241983e+00 -6.163241983e+00 7.906355440e+00 7.906355440e+00 1.90 -8.998405886e-01 -8.998405886e-01 2.507494633e+00 2.507494633e+00 -6.150195535e+00 -6.150195535e+00 6.572489753e+00 6.572489753e+00 1.92 -1.332513448e+00 -1.332513448e+00 1.789032250e+00 1.789032250e+00 -6.124601133e+00 -6.124601133e+00 5.305937133e+00 5.305937133e+00 1.94 -1.799675105e+00 -1.799675105e+00 1.133999748e+00 1.133999748e+00 -6.087700210e+00 -6.087700210e+00 4.125017281e+00 4.125017281e+00 1.96 -2.282076122e+00 -2.282076122e+00 5.379007730e-01 5.379007730e-01 -6.040642380e+00 -6.040642380e+00 3.048551450e+00 3.048551450e+00 1.98 -2.750690214e+00 -2.750690214e+00 -3.470032673e-03 -3.470032673e-03 -5.984491529e+00 -5.984491529e+00 2.094807927e+00 2.094807927e+00 2.00 -3.183739153e+00 -3.183739153e+00 -4.940450011e-01 -4.940450011e-01 -5.920231524e+00 -5.920231524e+00 1.274230665e+00 1.274230665e+00 2.02 -3.569782134e+00 -3.569782134e+00 -9.375003214e-01 -9.375003214e-01 -5.848771555e+00 -5.848771555e+00 5.810272414e-01 5.810272414e-01 2.04 -3.907397397e+00 -3.907397397e+00 -1.337271909e+00 -1.337271909e+00 -5.770951148e+00 -5.770951148e+00 9.880095604e-03 9.880095604e-03 2.06 -4.199603319e+00 -4.199603319e+00 -1.696570322e+00 -1.696570322e+00 -5.687544858e+00 -5.687544858e+00 -4.782835640e-01 -4.782835640e-01 2.08 -4.442306236e+00 -4.442306236e+00 -2.018394773e+00 -2.018394773e+00 -5.599266663e+00 -5.599266663e+00 -9.282647542e-01 -9.282647542e-01 2.10 -4.612115402e+00 -4.612115402e+00 -2.305546301e+00 -2.305546301e+00 -5.506774082e+00 -5.506774082e+00 -1.339202694e+00 -1.339202694e+00 2.12 -4.672183595e+00 -4.672183595e+00 -2.560640143e+00 -2.560640143e+00 -5.410672028e+00 -5.410672028e+00 -1.708890152e+00 -1.708890152e+00 2.14 -4.656876927e+00 -4.656876927e+00 -2.786117363e+00 -2.786117363e+00 -5.311516420e+00 -5.311516420e+00 -2.035605208e+00 -2.035605208e+00 2.16 -4.632352735e+00 -4.632352735e+00 -2.984255769e+00 -2.984255769e+00 -5.209817558e+00 -5.209817558e+00 -2.318408456e+00 -2.318408456e+00 2.18 -4.599764308e+00 -4.599764308e+00 -3.157180174e+00 -3.157180174e+00 -5.106043285e+00 -5.106043285e+00 -2.557499352e+00 -2.557499352e+00 2.20 -4.559945641e+00 -4.559945641e+00 -3.306872034e+00 -3.306872034e+00 -5.000621947e+00 -5.000621947e+00 -2.754531626e+00 -2.754531626e+00 2.22 -4.497324020e+00 -4.497324020e+00 -3.437136730e+00 -3.437136730e+00 -4.866307930e+00 -4.866307930e+00 -2.917942558e+00 -2.917942558e+00 2.24 -4.374653882e+00 -4.374653882e+00 -3.547414892e+00 -3.547414892e+00 -4.644810029e+00 -4.644810029e+00 -3.060510842e+00 -3.060510842e+00 2.26 -4.189824295e+00 -4.189824295e+00 -3.627078392e+00 -3.627078392e+00 -4.343152976e+00 -4.343152976e+00 -3.172710337e+00 -3.172710337e+00 2.28 -3.943407041e+00 -3.943407041e+00 -3.666361822e+00 -3.666361822e+00 -3.973370757e+00 -3.973370757e+00 -3.244536918e+00 -3.244536918e+00 2.30 -3.637957737e+00 -3.637957737e+00 -3.657682929e+00 -3.657682929e+00 -3.549720221e+00 -3.549720221e+00 -3.268107831e+00 -3.268107831e+00 2.32 -3.278631788e+00 -3.278631788e+00 -3.596519854e+00 -3.596519854e+00 -3.088259939e+00 -3.088259939e+00 -3.238614214e+00 -3.238614214e+00 2.34 -2.873672736e+00 -2.873672736e+00 -3.482031957e+00 -3.482031957e+00 -2.606350486e+00 -2.606350486e+00 -3.155047795e+00 -3.155047795e+00 2.36 -2.434730170e+00 -2.434730170e+00 -3.309652391e+00 -3.309652391e+00 -2.122072747e+00 -2.122072747e+00 -3.020646067e+00 -3.020646067e+00 2.38 -1.976967983e+00 -1.976967983e+00 -3.069058450e+00 -3.069058450e+00 -1.653568397e+00 -1.653568397e+00 -2.843013004e+00 -2.843013004e+00 2.40 -1.518921131e+00 -1.518921131e+00 -2.757076442e+00 -2.757076442e+00 -1.218315434e+00 -1.218315434e+00 -2.633891392e+00 -2.633891392e+00 2.42 -1.082047110e+00 -1.082047110e+00 -2.379172393e+00 -2.379172393e+00 -8.323612991e-01 -8.323612991e-01 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