# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1994--Tersoff-J--Si-C # implementation = 1994--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 2.436535974e+03 2.436535974e+03 nan nan 0.58 nan nan nan nan 2.145509524e+03 2.145509524e+03 nan nan 0.60 nan nan nan nan 1.896985865e+03 1.896985865e+03 nan nan 0.62 nan nan nan nan 1.689465031e+03 1.689465031e+03 nan nan 0.64 nan nan nan nan 1.507220076e+03 1.507220076e+03 nan nan 0.66 2.245971592e+03 2.245971592e+03 nan nan 1.338353891e+03 1.338353891e+03 nan nan 0.68 2.011836855e+03 2.011836855e+03 nan nan 1.184011312e+03 1.184011312e+03 nan nan 0.70 1.806412159e+03 1.806412159e+03 2.470853204e+03 2.470853204e+03 1.051516717e+03 1.051516717e+03 nan nan 0.72 1.628931610e+03 1.628931610e+03 2.227508065e+03 2.227508065e+03 9.387840390e+02 9.387840390e+02 2.369302172e+03 2.369302172e+03 0.74 1.469750173e+03 1.469750173e+03 2.018491043e+03 2.018491043e+03 8.464424636e+02 8.464424636e+02 2.147338323e+03 2.147338323e+03 0.76 1.319856538e+03 1.319856538e+03 1.827164694e+03 1.827164694e+03 7.628865191e+02 7.628865191e+02 1.950378467e+03 1.950378467e+03 0.78 1.180413507e+03 1.180413507e+03 1.650431095e+03 1.650431095e+03 6.823355045e+02 6.823355045e+02 1.771051614e+03 1.771051614e+03 0.80 1.057640057e+03 1.057640057e+03 1.490851386e+03 1.490851386e+03 6.089384572e+02 6.089384572e+02 1.608733648e+03 1.608733648e+03 0.82 9.536051056e+02 9.536051056e+02 1.350012572e+03 1.350012572e+03 5.469891956e+02 5.469891956e+02 1.463546844e+03 1.463546844e+03 0.84 8.665844313e+02 8.665844313e+02 1.230028212e+03 1.230028212e+03 4.962403678e+02 4.962403678e+02 1.332917941e+03 1.332917941e+03 0.86 7.927896898e+02 7.927896898e+02 1.124770671e+03 1.124770671e+03 4.500697105e+02 4.500697105e+02 1.213843617e+03 1.213843617e+03 0.88 7.246716333e+02 7.246716333e+02 1.031833995e+03 1.031833995e+03 4.077800761e+02 4.077800761e+02 1.103739601e+03 1.103739601e+03 0.90 6.605981410e+02 6.605981410e+02 9.451287478e+02 9.451287478e+02 3.688058734e+02 3.688058734e+02 1.003804013e+03 1.003804013e+03 0.92 6.020077548e+02 6.020077548e+02 8.641947848e+02 8.641947848e+02 3.335277804e+02 3.335277804e+02 9.156156281e+02 9.156156281e+02 0.94 5.502358859e+02 5.502358859e+02 7.891247296e+02 7.891247296e+02 3.014518095e+02 3.014518095e+02 8.378702966e+02 8.378702966e+02 0.96 5.052534637e+02 5.052534637e+02 7.205086544e+02 7.205086545e+02 2.723640540e+02 2.723640540e+02 7.685607062e+02 7.685607062e+02 0.98 4.633348197e+02 4.633348197e+02 6.576190280e+02 6.576190280e+02 2.449979000e+02 2.449979000e+02 7.059885993e+02 7.059885993e+02 1.00 4.232980808e+02 4.232980808e+02 6.014673813e+02 6.014673813e+02 2.198437863e+02 2.198437863e+02 6.481963615e+02 6.481963615e+02 1.02 3.837458265e+02 3.837458265e+02 5.511076029e+02 5.511076029e+02 1.968318520e+02 1.968318520e+02 5.951656648e+02 5.951656648e+02 1.04 3.460976157e+02 3.460976157e+02 5.062181824e+02 5.062181824e+02 1.765197565e+02 1.765197565e+02 5.454002560e+02 5.454002560e+02 1.06 3.117524236e+02 3.117524236e+02 4.667489415e+02 4.667489415e+02 1.603183263e+02 1.603183263e+02 4.986607001e+02 4.986607001e+02 1.08 2.810593686e+02 2.810593686e+02 4.296611024e+02 4.296611024e+02 1.471288169e+02 1.471288169e+02 4.556327013e+02 4.556327013e+02 1.10 2.543769933e+02 2.543769933e+02 3.941833314e+02 3.941833314e+02 1.350424121e+02 1.350424121e+02 4.172676163e+02 4.172676163e+02 1.12 2.317811131e+02 2.317811131e+02 3.610515216e+02 3.610515216e+02 1.237834030e+02 1.237834030e+02 3.829446428e+02 3.829446428e+02 1.14 2.111727270e+02 2.111727270e+02 3.309705183e+02 3.309705183e+02 1.130812443e+02 1.130812443e+02 3.517928547e+02 3.517928547e+02 1.16 1.909721613e+02 1.909721613e+02 3.044844858e+02 3.044844858e+02 1.028882574e+02 1.028882574e+02 3.237745950e+02 3.237745950e+02 1.18 1.719301870e+02 1.719301870e+02 2.790499823e+02 2.790499823e+02 9.244845364e+01 9.244845364e+01 2.984043593e+02 2.984043593e+02 1.20 1.549890365e+02 1.549890365e+02 2.531744966e+02 2.531744966e+02 8.155770102e+01 8.155770102e+01 2.750676252e+02 2.750676252e+02 1.22 1.411361551e+02 1.411361551e+02 2.275026836e+02 2.275026836e+02 7.042319928e+01 7.042319928e+01 2.539283406e+02 2.539283406e+02 1.24 1.300406182e+02 1.300406182e+02 2.026598732e+02 2.026598732e+02 5.911318337e+01 5.911318337e+01 2.345458352e+02 2.345458352e+02 1.26 1.198534946e+02 1.198534946e+02 1.793685064e+02 1.793685064e+02 4.760134545e+01 4.760134545e+01 2.160321752e+02 2.160321752e+02 1.28 1.103684420e+02 1.103684420e+02 1.588957848e+02 1.588957848e+02 3.653889447e+01 3.653889447e+01 1.978886610e+02 1.978886610e+02 1.30 1.008374173e+02 1.008374173e+02 1.430235022e+02 1.430235022e+02 2.854410799e+01 2.854410799e+01 1.805005423e+02 1.805005423e+02 1.32 9.123739147e+01 9.123739147e+01 1.317527493e+02 1.317527493e+02 2.468935769e+01 2.468935769e+01 1.636541501e+02 1.636541501e+02 1.34 8.175850085e+01 8.175850085e+01 1.218374973e+02 1.218374973e+02 2.181459969e+01 2.181459969e+01 1.474011240e+02 1.474011240e+02 1.36 7.250173920e+01 7.250173920e+01 1.125538825e+02 1.125538825e+02 1.918409605e+01 1.918409605e+01 1.320143970e+02 1.320143970e+02 1.38 6.330927598e+01 6.330927598e+01 1.034899428e+02 1.034899428e+02 1.677903808e+01 1.677903808e+01 1.176210930e+02 1.176210930e+02 1.40 5.426033120e+01 5.426033120e+01 9.467975468e+01 9.467975468e+01 1.458201339e+01 1.458201339e+01 1.049024360e+02 1.049024360e+02 1.42 4.556737063e+01 4.556737063e+01 8.625823660e+01 8.625823660e+01 1.257690336e+01 1.257690336e+01 9.457530431e+01 9.457530431e+01 1.44 3.776218204e+01 3.776218204e+01 7.837688580e+01 7.837688580e+01 1.074878823e+01 1.074878823e+01 8.567148826e+01 8.567148826e+01 1.46 3.166066251e+01 3.166066251e+01 7.119081997e+01 7.119081997e+01 9.083859070e+00 9.083859070e+00 7.774825967e+01 7.774825967e+01 1.48 2.712992408e+01 2.712992408e+01 6.483133551e+01 6.483133551e+01 7.569336240e+00 7.569336240e+00 7.074523839e+01 7.074523839e+01 1.50 2.402854807e+01 2.402854807e+01 5.936173241e+01 5.936173241e+01 6.193393828e+00 6.193393828e+00 6.474214842e+01 6.474214842e+01 1.52 2.138314607e+01 2.138314607e+01 5.451526021e+01 5.451526021e+01 4.945089636e+00 4.945089636e+00 5.947632135e+01 5.947632135e+01 1.54 1.894995504e+01 1.894995504e+01 5.001798799e+01 5.001798799e+01 3.814300278e+00 3.814300278e+00 5.466707777e+01 5.466707777e+01 1.56 1.671374598e+01 1.671374598e+01 4.584575583e+01 4.584575583e+01 2.791661054e+00 2.791661054e+00 5.026205283e+01 5.026205283e+01 1.58 1.466032758e+01 1.466032758e+01 4.190952491e+01 4.190952491e+01 1.868510209e+00 1.868510209e+00 4.617125250e+01 4.617125250e+01 1.60 1.277647735e+01 1.277647735e+01 3.815238293e+01 3.815238293e+01 1.036837280e+00 1.036837280e+00 4.220689648e+01 4.220689648e+01 1.62 1.104987729e+01 1.104987729e+01 3.457730056e+01 3.457730056e+01 2.892352278e-01 2.892352278e-01 3.826257109e+01 3.826257109e+01 1.64 9.469053740e+00 9.469053740e+00 3.118560933e+01 3.118560933e+01 -3.811439421e-01 -3.811439421e-01 3.440166585e+01 3.440166585e+01 1.66 8.023321188e+00 8.023321188e+00 2.795843676e+01 2.795843676e+01 -9.896627987e-01 -9.896627987e-01 3.069324639e+01 3.069324639e+01 1.68 6.702729754e+00 6.702729754e+00 2.466700016e+01 2.466700016e+01 -1.646297826e+00 -1.646297826e+00 2.720967575e+01 2.720967575e+01 1.70 5.498016126e+00 5.498016126e+00 2.131130429e+01 2.131130429e+01 -2.344968250e+00 -2.344968250e+00 2.402508903e+01 2.402508903e+01 1.72 4.400557711e+00 4.400557711e+00 1.798183675e+01 1.798183675e+01 -3.045047695e+00 -3.045047695e+00 2.121005403e+01 2.121005403e+01 1.74 3.402329791e+00 3.402329791e+00 1.477321194e+01 1.477321194e+01 -3.722708502e+00 -3.722708502e+00 1.881595044e+01 1.881595044e+01 1.76 2.495865505e+00 2.495865505e+00 1.178629323e+01 1.178629323e+01 -4.376375661e+00 -4.376375661e+00 1.681673824e+01 1.681673824e+01 1.78 1.674218454e+00 1.674218454e+00 9.131977115e+00 9.131977115e+00 -5.020904995e+00 -5.020904995e+00 1.499843042e+01 1.499843042e+01 1.80 9.309277652e-01 9.309277652e-01 6.928708649e+00 6.928708649e+00 -5.659265996e+00 -5.659265996e+00 1.328570442e+01 1.328570442e+01 1.82 2.599854587e-01 2.599854587e-01 5.280635567e+00 5.280635567e+00 -6.214397609e+00 -6.214397609e+00 1.167849349e+01 1.167849349e+01 1.84 -3.441940358e-01 -3.441940358e-01 4.150572259e+00 4.150572259e+00 -6.430438424e+00 -6.430438424e+00 1.017626708e+01 1.017626708e+01 1.86 -8.868023560e-01 -8.868023560e-01 3.240783282e+00 3.240783282e+00 -6.432930674e+00 -6.432930674e+00 8.738048573e+00 8.738048573e+00 1.88 -1.372663804e+00 -1.372663804e+00 2.409491522e+00 2.409491522e+00 -6.420489411e+00 -6.420489411e+00 7.335337595e+00 7.335337595e+00 1.90 -1.806260188e+00 -1.806260188e+00 1.651166666e+00 1.651166666e+00 -6.394561980e+00 -6.394561980e+00 5.986028308e+00 5.986028308e+00 1.92 -2.206973883e+00 -2.206973883e+00 9.606356014e-01 9.606356014e-01 -6.356489018e+00 -6.356489018e+00 4.708807585e+00 4.708807585e+00 1.94 -2.642814631e+00 -2.642814631e+00 3.330603825e-01 3.330603825e-01 -6.307511526e+00 -6.307511526e+00 3.522841301e+00 3.522841301e+00 1.96 -3.094331193e+00 -3.094331193e+00 -2.360824840e-01 -2.360824840e-01 -6.248777502e+00 -6.248777502e+00 2.447338669e+00 2.447338669e+00 1.98 -3.532320403e+00 -3.532320403e+00 -7.510215054e-01 -7.510215054e-01 -6.181348158e+00 -6.181348158e+00 1.500467935e+00 1.500467935e+00 2.00 -3.934850931e+00 -3.934850931e+00 -1.215708500e+00 -1.215708500e+00 -6.106203737e+00 -6.106203737e+00 6.921840565e-01 6.921840565e-01 2.02 -4.290367331e+00 -4.290367331e+00 -1.633835788e+00 -1.633835788e+00 -6.024248969e+00 -6.024248969e+00 1.604801024e-02 1.604801024e-02 2.04 -4.597410399e+00 -4.597410399e+00 -2.008852353e+00 -2.008852353e+00 -5.936318182e+00 -5.936318182e+00 -5.353316343e-01 -5.353316343e-01 2.06 -4.859115710e+00 -4.859115710e+00 -2.343979017e+00 -2.343979017e+00 -5.843180080e+00 -5.843180080e+00 -1.003992260e+00 -1.003992260e+00 2.08 -5.071783956e+00 -5.071783956e+00 -2.642222708e+00 -2.642222708e+00 -5.745542224e+00 -5.745542224e+00 -1.434688188e+00 -1.434688188e+00 2.10 -5.212809807e+00 -5.212809807e+00 -2.906389855e+00 -2.906389855e+00 -5.644055228e+00 -5.644055228e+00 -1.826599812e+00 -1.826599812e+00 2.12 -5.246412899e+00 -5.246412899e+00 -3.139098982e+00 -3.139098982e+00 -5.539316678e+00 -5.539316678e+00 -2.177587183e+00 -2.177587183e+00 2.14 -5.206707995e+00 -5.206707995e+00 -3.342792524e+00 -3.342792524e+00 -5.431874812e+00 -5.431874812e+00 -2.486011732e+00 -2.486011732e+00 2.16 -5.158656588e+00 -5.158656588e+00 -3.519747936e+00 -3.519747936e+00 -5.322231948e+00 -5.322231948e+00 -2.751026235e+00 -2.751026235e+00 2.18 -5.103385336e+00 -5.103385336e+00 -3.672088125e+00 -3.672088125e+00 -5.210847709e+00 -5.210847709e+00 -2.972920523e+00 -2.972920523e+00 2.20 -5.041706515e+00 -5.041706515e+00 -3.801791236e+00 -3.801791236e+00 -5.098142021e+00 -5.098142021e+00 -3.153424221e+00 -3.153424221e+00 2.22 -4.954693280e+00 -4.954693280e+00 -3.910877147e+00 -3.910877147e+00 -4.954012525e+00 -4.954012525e+00 -3.299946570e+00 -3.299946570e+00 2.24 -4.798296883e+00 -4.798296883e+00 -3.994920939e+00 -3.994920939e+00 -4.714761287e+00 -4.714761287e+00 -3.422742903e+00 -3.422742903e+00 2.26 -4.571573008e+00 -4.571573008e+00 -4.043250609e+00 -4.043250609e+00 -4.389618241e+00 -4.389618241e+00 -3.511912310e+00 -3.511912310e+00 2.28 -4.276683493e+00 -4.276683493e+00 -4.046028322e+00 -4.046028322e+00 -3.993592403e+00 -3.993592403e+00 -3.556951037e+00 -3.556951037e+00 2.30 -3.917983489e+00 -3.917983489e+00 -3.995614316e+00 -3.995614316e+00 -3.544052611e+00 -3.544052611e+00 -3.549444670e+00 -3.549444670e+00 2.32 -3.502732285e+00 -3.502732285e+00 -3.887675262e+00 -3.887675262e+00 -3.059933794e+00 -3.059933794e+00 -3.484250495e+00 -3.484250495e+00 2.34 -3.041657415e+00 -3.041657415e+00 -3.722062580e+00 -3.722062580e+00 -2.560903456e+00 -2.560903456e+00 -3.360484045e+00 -3.360484045e+00 2.36 -2.549289145e+00 -2.549289145e+00 -3.495525928e+00 -3.495525928e+00 -2.066518053e+00 -2.066518053e+00 -3.182252421e+00 -3.182252421e+00 2.38 -2.043969426e+00 -2.043969426e+00 -3.200238816e+00 -3.200238816e+00 -1.595400192e+00 -1.595400192e+00 -2.959066886e+00 -2.959066886e+00 2.40 -1.547421380e+00 -1.547421380e+00 -2.836856511e+00 -2.836856511e+00 -1.164468253e+00 -1.164468253e+00 -2.705827870e+00 -2.705827870e+00 2.42 -1.083755511e+00 -1.083755511e+00 -2.415641647e+00 -2.415641647e+00 -7.882497196e-01 -7.882497196e-01 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