# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1990--Tersoff-J--Si-C # implementation = 1990--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 3.631150332e+03 3.631150911e+03 nan nan 0.52 nan nan nan nan 3.154457481e+03 3.154457481e+03 nan nan 0.54 nan nan nan nan 2.787021905e+03 2.787021905e+03 nan nan 0.56 nan nan nan nan 2.471642266e+03 2.471642266e+03 nan nan 0.58 3.551210443e+03 3.551210443e+03 nan nan 2.109719169e+03 2.109719169e+03 nan nan 0.60 3.143864567e+03 3.143864567e+03 nan nan 1.889281868e+03 1.889281868e+03 nan nan 0.62 2.787522318e+03 2.787522318e+03 nan nan 1.672019037e+03 1.672019037e+03 nan nan 0.64 2.507430366e+03 2.507430366e+03 3.408215552e+03 3.408215552e+03 1.493195697e+03 1.493195697e+03 3.599262689e+03 3.599262689e+03 0.66 2.266265110e+03 2.266265110e+03 3.057868476e+03 3.057868476e+03 1.345315988e+03 1.345315988e+03 3.262621522e+03 3.262621522e+03 0.68 1.993062549e+03 1.993062549e+03 2.756428992e+03 2.756428992e+03 1.203245750e+03 1.203245750e+03 2.920065135e+03 2.920065135e+03 0.70 1.786064440e+03 1.786064440e+03 2.478513975e+03 2.478513975e+03 1.057501410e+03 1.057501410e+03 2.622608472e+03 2.622608472e+03 0.72 1.624317124e+03 1.624317124e+03 2.258537372e+03 2.258537372e+03 9.582076413e+02 9.582076413e+02 2.364217243e+03 2.364217243e+03 0.74 1.469299665e+03 1.469299665e+03 1.979759456e+03 1.979759456e+03 8.445986923e+02 8.445986923e+02 2.138863315e+03 2.138863315e+03 0.76 1.316519586e+03 1.316519586e+03 1.811214739e+03 1.811214739e+03 7.675212150e+02 7.675212150e+02 1.942015019e+03 1.942015019e+03 0.78 1.202284275e+03 1.202284275e+03 1.643018560e+03 1.643018560e+03 6.821437008e+02 6.821437008e+02 1.758738365e+03 1.758738365e+03 0.80 1.067530450e+03 1.067530450e+03 1.506721747e+03 1.506721747e+03 6.214955273e+02 6.214955273e+02 1.613684605e+03 1.613684605e+03 0.82 9.776211447e+02 9.776211447e+02 1.383044959e+03 1.383044959e+03 5.667581096e+02 5.667581096e+02 1.451594755e+03 1.451594755e+03 0.84 8.630025564e+02 8.630025564e+02 1.239344994e+03 1.239344994e+03 5.005531612e+02 5.005531612e+02 1.327096462e+03 1.327096462e+03 0.86 7.918939382e+02 7.918939382e+02 1.140192433e+03 1.140192433e+03 4.573691465e+02 4.573691465e+02 1.205391250e+03 1.205391250e+03 0.88 7.271166080e+02 7.271166080e+02 1.049769315e+03 1.049769315e+03 4.182129063e+02 4.182129063e+02 1.111067203e+03 1.111067203e+03 0.90 6.511939163e+02 6.511939163e+02 9.363409210e+02 9.363409210e+02 3.492115430e+02 3.492115430e+02 1.024870321e+03 1.024870321e+03 0.92 5.988810729e+02 5.988810729e+02 8.639657789e+02 8.639657789e+02 3.200248345e+02 3.200248345e+02 9.277825578e+02 9.277825578e+02 0.94 5.510595021e+02 5.510595021e+02 7.976630210e+02 7.976630210e+02 2.934107102e+02 2.934107102e+02 8.357084938e+02 8.357084938e+02 0.96 5.073118826e+02 5.073118826e+02 7.368731499e+02 7.368731499e+02 2.691270374e+02 2.691270374e+02 7.546153607e+02 7.546153607e+02 0.98 4.672627789e+02 4.672627789e+02 6.503530769e+02 6.503530769e+02 2.469560075e+02 2.469560075e+02 6.984868272e+02 6.984868272e+02 1.00 4.305741504e+02 4.305741504e+02 5.727794835e+02 5.727794835e+02 2.118631014e+02 2.118631014e+02 6.468181412e+02 6.468181412e+02 1.02 3.969413681e+02 3.969413681e+02 5.303869029e+02 5.303869029e+02 1.944304488e+02 1.944304488e+02 5.879814602e+02 5.879814602e+02 1.04 3.368525628e+02 3.368525628e+02 4.912743358e+02 4.912743358e+02 1.784701738e+02 1.784701738e+02 5.450672916e+02 5.450672916e+02 1.06 3.110797497e+02 3.110797497e+02 4.551715242e+02 4.551715242e+02 1.638521386e+02 1.638521386e+02 5.054667755e+02 5.054667755e+02 1.08 2.873465579e+02 2.873465579e+02 4.218320475e+02 4.218320475e+02 1.504582976e+02 1.504582976e+02 4.579076968e+02 4.579076968e+02 1.10 2.654818157e+02 2.654818157e+02 3.825261092e+02 3.825261092e+02 1.298697977e+02 1.298697977e+02 4.160764390e+02 4.160764390e+02 1.12 2.161274631e+02 2.161274631e+02 3.547154443e+02 3.547154443e+02 1.192479261e+02 1.192479261e+02 3.862993707e+02 3.862993707e+02 1.14 1.995027204e+02 1.995027204e+02 3.289875561e+02 3.289875561e+02 1.094970144e+02 1.094970144e+02 3.587337667e+02 3.587337667e+02 1.16 1.841411902e+02 1.841411902e+02 3.051779123e+02 3.051779123e+02 1.005432923e+02 1.005432923e+02 3.242510231e+02 3.242510231e+02 1.18 1.699452061e+02 1.699452061e+02 2.831358430e+02 2.831358430e+02 9.231951850e+01 9.231951850e+01 3.012076621e+02 3.012076621e+02 1.20 1.568249135e+02 1.568249135e+02 2.627232958e+02 2.627232958e+02 8.476437657e+01 8.476437657e+01 2.798408828e+02 2.798408828e+02 1.22 1.446976182e+02 1.446976182e+02 2.438137094e+02 2.438137094e+02 7.782192913e+01 7.782192913e+01 2.547568312e+02 2.547568312e+02 1.24 1.334871912e+02 1.334871912e+02 2.262909929e+02 2.262909929e+02 7.144112423e+01 7.144112423e+01 2.367553699e+02 2.367553699e+02 1.26 1.143224351e+02 1.143224351e+02 2.008400463e+02 2.008400463e+02 6.557534895e+01 6.557534895e+01 2.093475384e+02 2.093475384e+02 1.28 1.053334209e+02 1.053334209e+02 1.864870274e+02 1.864870274e+02 6.018202534e+01 6.018202534e+01 1.945861457e+02 1.945861457e+02 1.30 9.701822047e+01 9.701822047e+01 1.731628015e+02 1.731628015e+02 5.522224483e+01 5.522224483e+01 1.808641613e+02 1.808641613e+02 1.32 8.932657151e+01 8.932657151e+01 1.344349429e+02 1.344349429e+02 3.997026447e+01 3.997026447e+01 1.681062925e+02 1.681062925e+02 1.34 8.221203012e+01 8.221203012e+01 1.244980087e+02 1.244980087e+02 3.643681221e+01 3.643681221e+01 1.562429592e+02 1.562429592e+02 1.36 7.563167154e+01 7.563167154e+01 1.152556067e+02 1.152556067e+02 3.318373097e+01 3.318373097e+01 1.452098360e+02 1.452098360e+02 1.38 6.954581526e+01 6.954581526e+01 1.066598724e+02 1.066598724e+02 3.018939698e+01 3.018939698e+01 1.349474333e+02 1.349474333e+02 1.40 6.391777227e+01 6.391777227e+01 9.866627284e+01 9.866627284e+01 2.743386499e+01 2.743386499e+01 1.254007138e+02 1.254007138e+02 1.42 5.871361284e+01 5.871361284e+01 9.123336882e+01 9.123336882e+01 2.489873470e+01 2.489873470e+01 1.004333189e+02 1.004333189e+02 1.44 5.390195296e+01 5.390195296e+01 8.432259416e+01 8.432259416e+01 2.256702819e+01 2.256702819e+01 9.308936951e+01 9.308936951e+01 1.46 4.151574493e+01 4.151574493e+01 7.789805169e+01 7.789805169e+01 2.042307738e+01 2.042307738e+01 8.624945283e+01 8.624945283e+01 1.48 3.784917498e+01 3.784917498e+01 7.192632410e+01 7.192632410e+01 1.845242078e+01 1.845242078e+01 6.769999950e+01 6.769999950e+01 1.50 3.446198603e+01 3.446198603e+01 6.637629878e+01 6.637629878e+01 1.664170855e+01 1.664170855e+01 6.245692643e+01 6.245692643e+01 1.52 3.133404369e+01 3.133404369e+01 6.121900542e+01 6.121900542e+01 1.497861538e+01 1.497861538e+01 5.757527680e+01 5.757527680e+01 1.54 2.844663928e+01 2.844663928e+01 3.959475448e+01 3.959475448e+01 -2.760285320e+00 -2.760285320e+00 5.303127935e+01 5.303127935e+01 1.56 2.578238856e+01 2.578238856e+01 3.610622241e+01 3.610622241e+01 -3.278015978e+00 -3.278015978e+00 4.880270157e+01 4.880270157e+01 1.58 2.332513770e+01 2.332513770e+01 3.286927113e+01 3.286927113e+01 -3.739064973e+00 -3.739064973e+00 4.486874984e+01 4.486874984e+01 1.60 2.105987611e+01 2.105987611e+01 2.986717145e+01 2.986717145e+01 -4.147764655e+00 -4.147764655e+00 4.120997624e+01 4.120997624e+01 1.62 1.897265550e+01 1.897265550e+01 2.708426513e+01 2.708426513e+01 -4.508155326e+00 -4.508155326e+00 3.780819135e+01 3.780819135e+01 1.64 1.705051476e+01 1.705051476e+01 2.450589752e+01 2.450589752e+01 -4.824003766e+00 -4.824003766e+00 3.464638292e+01 3.464638292e+01 1.66 1.528141023e+01 1.528141023e+01 2.211835433e+01 2.211835433e+01 -5.098820609e+00 -5.098820609e+00 3.170863979e+01 3.170863979e+01 1.68 1.365415099e+01 1.365415099e+01 1.990880238e+01 1.990880238e+01 -5.335876664e+00 -5.335876664e+00 2.898008075e+01 2.898008075e+01 1.70 1.215833872e+01 1.215833872e+01 1.786523410e+01 1.786523410e+01 -5.538218230e+00 -5.538218230e+00 2.644678814e+01 2.644678814e+01 1.72 1.078431187e+01 1.078431187e+01 1.597641543e+01 1.597641543e+01 -5.708681469e+00 -5.708681469e+00 1.940312674e+01 1.940312674e+01 1.74 9.523093833e+00 9.523093833e+00 1.423183712e+01 1.423183712e+01 -5.849905889e+00 -5.849905889e+00 1.748120873e+01 1.748120873e+01 1.76 8.366344775e+00 8.366344775e+00 1.262166890e+01 1.262166890e+01 -5.964347004e+00 -5.964347004e+00 1.570135053e+01 1.570135053e+01 1.78 -3.065773089e+00 -3.065773089e+00 1.113671669e+01 1.113671669e+01 -6.054288203e+00 -6.054288203e+00 1.405408963e+01 1.405408963e+01 1.80 -3.405226556e+00 -3.405226556e+00 9.768382354e+00 9.768382354e+00 -6.121851890e+00 -6.121851890e+00 1.253056512e+01 1.253056512e+01 1.82 -3.704646917e+00 -3.704646917e+00 8.508626087e+00 8.508626087e+00 -6.169009929e+00 -6.169009929e+00 1.112248029e+01 1.112248029e+01 1.84 -3.967153901e+00 -3.967153901e+00 7.349931064e+00 7.349931064e+00 -6.197593446e+00 -6.197593446e+00 7.650695789e+00 7.650695789e+00 1.86 -4.195655142e+00 -4.195655142e+00 6.285270355e+00 6.285270355e+00 -6.209302015e+00 -6.209302015e+00 6.571997729e+00 6.571997729e+00 1.88 -4.392859695e+00 -4.392859695e+00 5.308075900e+00 5.308075900e+00 -6.205712277e+00 -6.205712277e+00 5.579332001e+00 5.579332001e+00 1.90 -4.561290711e+00 -4.561290711e+00 4.412209417e+00 4.412209417e+00 -6.188286017e+00 -6.188286017e+00 4.666835399e+00 4.666835399e+00 1.92 -4.703297338e+00 -4.703297338e+00 3.591935142e+00 3.591935142e+00 -6.158377737e+00 -6.158377737e+00 3.829017978e+00 3.829017978e+00 1.94 -4.821065886e+00 -4.821065886e+00 2.841894270e+00 2.841894270e+00 -6.117241757e+00 -6.117241757e+00 3.060740081e+00 3.060740081e+00 1.96 -4.916630305e+00 -4.916630305e+00 2.157080999e+00 2.157080999e+00 -6.066038869e+00 -6.066038869e+00 2.357190752e+00 2.357190752e+00 1.98 -4.991882015e+00 -4.991882015e+00 1.532820072e+00 1.532820072e+00 -6.005842567e+00 -6.005842567e+00 1.713867460e+00 1.713867460e+00 2.00 -5.048579128e+00 -5.048579128e+00 9.647457310e-01 9.647457310e-01 -5.937644894e+00 -5.937644894e+00 1.126557055e+00 1.126557055e+00 2.02 -5.088355097e+00 -5.088355097e+00 4.487819819e-01 4.487819819e-01 -5.862361914e+00 -5.862361914e+00 5.913178682e-01 5.913178682e-01 2.04 -5.112726829e+00 -5.112726829e+00 -1.887589562e-02 -1.887589562e-02 -5.780838836e+00 -5.780838836e+00 1.044629052e-01 1.044629052e-01 2.06 -5.123102292e+00 -5.123102292e+00 -4.417786845e-01 -4.417786845e-01 -5.693854816e+00 -5.693854816e+00 -3.374559409e-01 -3.374559409e-01 2.08 -5.120787652e+00 -5.120787652e+00 -8.232394769e-01 -8.232394769e-01 -5.602127457e+00 -5.602127457e+00 -7.376627213e-01 -7.376627213e-01 2.10 -5.106993960e+00 -5.106993960e+00 -1.166348902e+00 -1.166348902e+00 -5.506317011e+00 -5.506317011e+00 -1.099171361e+00 -1.099171361e+00 2.12 -5.082843422e+00 -5.082843422e+00 -1.473989397e+00 -1.473989397e+00 -5.407030327e+00 -5.407030327e+00 -1.424798738e+00 -1.424798738e+00 2.14 -5.049375278e+00 -5.049375278e+00 -1.748848586e+00 -1.748848586e+00 -5.304824533e+00 -5.304824533e+00 -1.717176977e+00 -1.717176977e+00 2.16 -5.007551313e+00 -5.007551313e+00 -1.993431812e+00 -1.993431812e+00 -5.200210492e+00 -5.200210492e+00 -1.978764977e+00 -1.978764977e+00 2.18 -4.958261013e+00 -4.958261013e+00 -4.612990042e+00 -4.612990042e+00 -5.093656027e+00 -5.093656027e+00 -2.211859256e+00 -2.211859256e+00 2.20 -4.902326408e+00 -4.902326408e+00 -4.617495090e+00 -4.617495090e+00 -4.985588945e+00 -4.985588945e+00 -2.418604124e+00 -2.418604124e+00 2.22 -4.840506603e+00 -4.840506603e+00 -4.611022932e+00 -4.611022932e+00 -4.876399858e+00 -4.876399858e+00 -2.601001232e+00 -2.601001232e+00 2.24 -4.773502020e+00 -4.773502020e+00 -4.594631363e+00 -4.594631363e+00 -4.766444830e+00 -4.766444830e+00 -2.760918549e+00 -2.760918549e+00 2.26 -4.701958373e+00 -4.701958373e+00 -4.569300335e+00 -4.569300335e+00 -4.656047841e+00 -4.656047841e+00 -2.900098779e+00 -2.900098779e+00 2.28 -4.626470396e+00 -4.626470396e+00 -4.535937110e+00 -4.535937110e+00 -4.545503098e+00 -4.545503098e+00 -3.020167271e+00 -3.020167271e+00 2.30 -4.547585324e+00 -4.547585324e+00 -4.495381098e+00 -4.495381098e+00 -4.435077191e+00 -4.435077191e+00 -3.122639441e+00 -3.122639441e+00 2.32 -4.465806156e+00 -4.465806156e+00 -4.448408382e+00 -4.448408382e+00 -4.325011108e+00 -4.325011108e+00 -3.208927741e+00 -3.208927741e+00 2.34 -4.381594710e+00 -4.381594710e+00 -4.395735967e+00 -4.395735967e+00 -4.215522118e+00 -4.215522118e+00 -3.280348194e+00 -3.280348194e+00 2.36 -4.295374482e+00 -4.295374482e+00 -4.338025750e+00 -4.338025750e+00 -4.106805527e+00 -4.106805527e+00 -3.338126540e+00 -3.338126540e+00 2.38 -4.207533318e+00 -4.207533318e+00 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