# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jiang-C-Morgan-D-Szlufarska-I--Si-C # implementation = 2012--Jiang-C--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 nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan 2.436879942e+02 2.436879942e+02 nan nan 0.76 nan nan nan nan 2.226249801e+02 2.226249801e+02 nan nan 0.78 nan nan nan nan 2.027273243e+02 2.027273243e+02 nan nan 0.80 2.931295790e+02 2.931295790e+02 nan nan 1.862635055e+02 1.862635055e+02 nan nan 0.82 2.708345354e+02 2.708345354e+02 nan nan 1.723925499e+02 1.723925499e+02 nan nan 0.84 2.519702857e+02 2.519702857e+02 nan nan 1.599026644e+02 1.599026644e+02 nan nan 0.86 2.344921513e+02 2.344921513e+02 3.109257602e+02 3.109257602e+02 1.478488241e+02 1.478488241e+02 nan nan 0.88 2.176618822e+02 2.176618822e+02 2.894801060e+02 2.894801060e+02 1.365717838e+02 1.365717838e+02 nan nan 0.90 2.016554795e+02 2.016554795e+02 2.699113866e+02 2.699113866e+02 1.267319889e+02 1.267319889e+02 nan nan 0.92 1.879580059e+02 1.879580059e+02 2.511958839e+02 2.511958839e+02 1.173342537e+02 1.173342537e+02 nan nan 0.94 1.757858003e+02 1.757858003e+02 2.331906546e+02 2.331906546e+02 1.082027289e+02 1.082027289e+02 2.412858245e+02 2.412858245e+02 0.96 1.638859214e+02 1.638859214e+02 2.161260892e+02 2.161260892e+02 9.941899303e+01 9.941899303e+01 2.254453553e+02 2.254453553e+02 0.98 1.521979075e+02 1.521979075e+02 2.005209319e+02 2.005209319e+02 9.125406674e+01 9.125406674e+01 2.103756431e+02 2.103756431e+02 1.00 1.408028911e+02 1.408028911e+02 nan nan 8.380824577e+01 8.380824577e+01 1.965572391e+02 1.965572391e+02 1.02 1.302005708e+02 1.302005708e+02 1.734877205e+02 1.734877205e+02 7.763872242e+01 7.763872242e+01 1.834605650e+02 1.834605650e+02 1.04 1.207183611e+02 1.207183611e+02 nan nan 7.328770907e+01 7.328770907e+01 1.708234311e+02 1.708234311e+02 1.06 1.117106503e+02 1.117106503e+02 1.519206129e+02 1.519206129e+02 6.921773349e+01 6.921773349e+01 1.591168499e+02 1.591168499e+02 1.08 1.033578391e+02 1.033578391e+02 1.414451148e+02 1.414451148e+02 6.527316495e+01 6.527316495e+01 1.492376593e+02 1.492376593e+02 1.10 9.601700933e+01 9.601700933e+01 1.313757568e+02 1.313757568e+02 6.143271660e+01 6.143271660e+01 1.404804165e+02 1.404804165e+02 1.12 8.956653335e+01 8.956653335e+01 1.226525893e+02 1.226525893e+02 5.767597582e+01 5.767597582e+01 1.321100109e+02 1.321100109e+02 1.14 8.327400306e+01 8.327400306e+01 1.153749047e+02 1.153749047e+02 5.398371280e+01 5.398371280e+01 1.242816239e+02 1.242816239e+02 1.16 7.729737409e+01 7.729737409e+01 1.083082754e+02 1.083082754e+02 5.033837314e+01 5.033837314e+01 1.171076161e+02 1.171076161e+02 1.18 7.250223001e+01 7.250223001e+01 1.013761165e+02 1.013761165e+02 4.672128978e+01 4.672128978e+01 1.105706522e+02 1.105706522e+02 1.20 6.902569945e+01 6.902569945e+01 9.459738784e+01 9.459738784e+01 4.308684618e+01 4.308684618e+01 1.042510838e+02 1.042510838e+02 1.22 6.572788448e+01 6.572788448e+01 8.806117944e+01 8.806117944e+01 3.925641865e+01 3.925641865e+01 9.812662911e+01 9.812662911e+01 1.24 6.251924664e+01 6.251924664e+01 8.200945683e+01 8.200945683e+01 3.487714333e+01 3.487714333e+01 9.240111271e+01 9.240111271e+01 1.26 5.938746307e+01 5.938746307e+01 7.684376329e+01 7.684376329e+01 3.005334862e+01 3.005334862e+01 8.723665759e+01 8.723665759e+01 1.28 5.632122108e+01 5.632122108e+01 7.256289074e+01 7.256289074e+01 2.572933295e+01 2.572933295e+01 8.224723825e+01 8.224723825e+01 1.30 5.331023266e+01 5.331023266e+01 6.902881264e+01 6.902881264e+01 2.232103828e+01 2.232103828e+01 7.733791147e+01 7.733791147e+01 1.32 5.034457004e+01 5.034457004e+01 6.586882983e+01 6.586882983e+01 1.925113464e+01 1.925113464e+01 7.253060622e+01 7.253060622e+01 1.34 4.741124962e+01 4.741124962e+01 6.299017806e+01 6.299017806e+01 1.800990937e+01 1.800990937e+01 6.787684817e+01 6.787684817e+01 1.36 4.448174351e+01 4.448174351e+01 6.019873295e+01 6.019873295e+01 1.704605705e+01 1.704605705e+01 6.347358797e+01 6.347358797e+01 1.38 4.148982017e+01 4.148982017e+01 5.742992296e+01 5.742992296e+01 1.611251066e+01 1.611251066e+01 5.953386064e+01 5.953386064e+01 1.40 3.836571375e+01 3.836571375e+01 5.469371597e+01 5.469371597e+01 1.520642174e+01 1.520642174e+01 5.628304962e+01 5.628304962e+01 1.42 3.528353203e+01 3.528353203e+01 5.205436123e+01 5.205436123e+01 1.432508712e+01 1.432508712e+01 5.339304216e+01 5.339304216e+01 1.44 3.267975198e+01 3.267975198e+01 4.970419846e+01 4.970419846e+01 1.346579571e+01 1.346579571e+01 5.076761396e+01 5.076761396e+01 1.46 3.033193649e+01 3.033193649e+01 4.776107011e+01 4.776107011e+01 1.262579436e+01 1.262579436e+01 4.855406904e+01 4.855406904e+01 1.48 2.771834804e+01 2.771834804e+01 4.593110064e+01 4.593110064e+01 1.180225070e+01 1.180225070e+01 4.652301424e+01 4.652301424e+01 1.50 2.500035292e+01 2.500035292e+01 4.413764371e+01 4.413764371e+01 1.099221278e+01 1.099221278e+01 4.456744756e+01 4.456744756e+01 1.52 2.276232640e+01 2.276232640e+01 4.237475291e+01 4.237475291e+01 1.019256624e+01 1.019256624e+01 4.261905240e+01 4.261905240e+01 1.54 2.141896159e+01 2.141896159e+01 4.063461384e+01 4.063461384e+01 9.399991605e+00 9.399991605e+00 4.066998496e+01 4.066998496e+01 1.56 2.043374216e+01 2.043374216e+01 3.890774602e+01 3.890774602e+01 8.610805656e+00 8.610805656e+00 3.872658693e+01 3.872658693e+01 1.58 1.948032505e+01 1.948032505e+01 3.718289106e+01 3.718289106e+01 7.802377631e+00 7.802377631e+00 3.680959221e+01 3.680959221e+01 1.60 1.855072994e+01 1.855072994e+01 3.544560315e+01 3.544560315e+01 6.917958948e+00 6.917958948e+00 3.492832317e+01 3.492832317e+01 1.62 1.764309497e+01 1.764309497e+01 3.367961510e+01 3.367961510e+01 5.901339244e+00 5.901339244e+00 3.301799423e+01 3.301799423e+01 1.64 1.675556526e+01 1.675556526e+01 3.186397701e+01 3.186397701e+01 4.688069260e+00 4.688069260e+00 3.102598774e+01 3.102598774e+01 1.66 1.588627494e+01 1.588627494e+01 2.996628927e+01 2.996628927e+01 3.190005361e+00 3.190005361e+00 2.903072589e+01 2.903072589e+01 1.68 1.503332773e+01 1.503332773e+01 2.792928004e+01 2.792928004e+01 1.302831359e+00 1.302831359e+00 2.732293723e+01 2.732293723e+01 1.70 1.419477582e+01 1.419477582e+01 2.565488742e+01 2.565488742e+01 -9.816117996e-01 -9.816117996e-01 2.610666284e+01 2.610666284e+01 1.72 1.336859695e+01 1.336859695e+01 2.304204395e+01 2.304204395e+01 -3.302173084e+00 -3.302173084e+00 2.506267838e+01 2.506267838e+01 1.74 1.255266983e+01 1.255266983e+01 2.023716655e+01 2.023716655e+01 -5.118059587e+00 -5.118059587e+00 2.403451342e+01 2.403451342e+01 1.76 1.174474860e+01 1.174474860e+01 1.790830235e+01 1.790830235e+01 -6.041125840e+00 -6.041125840e+00 2.301063283e+01 2.301063283e+01 1.78 1.094243795e+01 1.094243795e+01 1.638856059e+01 1.638856059e+01 -6.124636740e+00 -6.124636740e+00 2.197610366e+01 2.197610366e+01 1.80 1.014314177e+01 1.014314177e+01 1.503379941e+01 1.503379941e+01 -6.193709898e+00 -6.193709898e+00 2.091617652e+01 2.091617652e+01 1.82 9.337114365e+00 9.337114365e+00 1.365103560e+01 1.365103560e+01 -6.250914278e+00 -6.250914278e+00 1.981596444e+01 1.981596444e+01 1.84 8.500377232e+00 8.500377232e+00 1.233024575e+01 1.233024575e+01 -6.293765418e+00 -6.293765418e+00 1.865989622e+01 1.865989622e+01 1.86 7.609052019e+00 7.609052019e+00 1.121900291e+01 1.121900291e+01 -6.322200946e+00 -6.322200946e+00 1.743220282e+01 1.743220282e+01 1.88 6.637014880e+00 6.637014880e+00 1.042787323e+01 1.042787323e+01 -6.336112487e+00 -6.336112487e+00 1.612042390e+01 1.612042390e+01 1.90 5.548900742e+00 5.548900742e+00 9.835575823e+00 9.835575823e+00 -6.335344847e+00 -6.335344847e+00 1.472317305e+01 1.472317305e+01 1.92 4.292204714e+00 4.292204714e+00 9.278192741e+00 9.278192741e+00 -6.319695114e+00 -6.319695114e+00 1.327100282e+01 1.327100282e+01 1.94 2.794764159e+00 2.794764159e+00 8.740199144e+00 8.740199144e+00 -6.288911693e+00 -6.288911693e+00 1.185470776e+01 1.185470776e+01 1.96 9.931406002e-01 9.931406002e-01 8.221171449e+00 8.221171449e+00 -6.242693408e+00 -6.242693408e+00 1.060213026e+01 1.060213026e+01 1.98 -1.052769048e+00 -1.052769048e+00 7.720655330e+00 7.720655330e+00 -6.180705524e+00 -6.180705524e+00 9.520091194e+00 9.520091194e+00 2.00 -2.986445416e+00 -2.986445416e+00 7.234658949e+00 7.234658949e+00 -6.103808042e+00 -6.103808042e+00 8.443524608e+00 8.443524608e+00 2.02 -4.242591435e+00 -4.242591435e+00 6.753550210e+00 6.753550210e+00 -6.014690972e+00 -6.014690972e+00 7.323106307e+00 7.323106307e+00 2.04 -4.644040161e+00 -4.644040161e+00 6.267904976e+00 6.267904976e+00 -5.915702065e+00 -5.915702065e+00 6.190215554e+00 6.190215554e+00 2.06 -4.697111393e+00 -4.697111393e+00 5.769248969e+00 5.769248969e+00 -5.808533027e+00 -5.808533027e+00 5.108446635e+00 5.108446635e+00 2.08 -4.749896654e+00 -4.749896654e+00 5.250177352e+00 5.250177352e+00 -5.694128552e+00 -5.694128552e+00 4.162740946e+00 4.162740946e+00 2.10 -4.806989452e+00 -4.806989452e+00 4.704473831e+00 4.704473831e+00 -5.572616843e+00 -5.572616843e+00 3.397261999e+00 3.397261999e+00 2.12 -4.868761864e+00 -4.868761864e+00 4.127269952e+00 4.127269952e+00 -5.443268625e+00 -5.443268625e+00 2.760716651e+00 2.760716651e+00 2.14 -4.933628434e+00 -4.933628434e+00 3.515298226e+00 3.515298226e+00 -5.304489643e+00 -5.304489643e+00 2.178827814e+00 2.178827814e+00 2.16 -4.997444793e+00 -4.997444793e+00 2.867304216e+00 2.867304216e+00 -5.153842151e+00 -5.153842151e+00 1.573336065e+00 1.573336065e+00 2.18 -5.053173238e+00 -5.053173238e+00 2.184689151e+00 2.184689151e+00 -4.988055880e+00 -4.988055880e+00 9.274709126e-01 9.274709126e-01 2.20 -5.090643935e+00 -5.090643935e+00 1.472448316e+00 1.472448316e+00 -4.802935802e+00 -4.802935802e+00 2.455463391e-01 2.455463391e-01 2.22 -5.096562283e+00 -5.096562283e+00 7.378993555e-01 7.378993555e-01 -4.593124751e+00 -4.593124751e+00 -4.628532705e-01 -4.628532705e-01 2.24 -5.054837295e+00 -5.054837295e+00 -1.552212669e-02 -1.552212669e-02 -4.352007803e+00 -4.352007803e+00 -1.181328158e+00 -1.181328158e+00 2.26 -4.946856468e+00 -4.946856468e+00 -7.795337461e-01 -7.795337461e-01 -4.072290892e+00 -4.072290892e+00 -1.884988432e+00 -1.884988432e+00 2.28 -4.751883104e+00 -4.751883104e+00 -1.536140502e+00 -1.536140502e+00 -3.747187044e+00 -3.747187044e+00 -2.539442110e+00 -2.539442110e+00 2.30 -4.450889402e+00 -4.450889402e+00 -2.253897215e+00 -2.253897215e+00 -3.369996505e+00 -3.369996505e+00 -3.101737575e+00 -3.101737575e+00 2.32 -4.032577769e+00 -4.032577769e+00 -2.883600831e+00 -2.883600831e+00 -2.941675659e+00 -2.941675659e+00 -3.524323375e+00 -3.524323375e+00 2.34 -3.497312615e+00 -3.497312615e+00 -3.354674046e+00 -3.354674046e+00 -2.468713019e+00 -2.468713019e+00 -3.762906540e+00 -3.762906540e+00 2.36 -2.862528889e+00 -2.862528889e+00 -3.576663784e+00 -3.576663784e+00 -1.968769609e+00 -1.968769609e+00 -3.789176554e+00 -3.789176554e+00 2.38 -2.169621248e+00 -2.169621248e+00 -3.462058094e+00 -3.462058094e+00 -1.467982421e+00 -1.467982421e+00 -3.604806594e+00 -3.604806594e+00 2.40 -1.482494269e+00 -1.482494269e+00 -2.980823826e+00 -2.980823826e+00 -9.949602588e-01 -9.949602588e-01 -3.252825507e+00 -3.252825507e+00 2.42 -8.722184252e-01 -8.722184252e-01 -2.218209063e+00 -2.218209063e+00 -5.828951001e-01 -5.828951001e-01 -2.818116604e+00 -2.818116604e+00 2.44 -4.049228235e-01 -4.049228235e-01 -1.373832208e+00 -1.373832208e+00 -2.700771689e-01 -2.700771689e-01 -2.410310328e+00 -2.410310328e+00 2.46 -1.238030581e-01 -1.238030581e-01 -6.718510083e-01 -6.718510083e-01 -8.253826984e-02 -8.253826984e-02 -2.121101020e+00 -2.121101020e+00 2.48 -1.590241721e-02 -1.590241721e-02 -2.357806457e-01 -2.357806457e-01 -1.060161555e-02 -1.060161555e-02 -1.973770965e+00 -1.973770965e+00 2.50 -1.942558535e-04 -1.942558535e-04 -4.336143605e-02 -4.336143605e-02 -1.295039024e-04 -1.295039024e-04 -1.906621236e+00 -1.906621236e+00 2.52 -1.815122237e-11 -1.815122237e-11 -8.274291532e-04 -8.274291532e-04 -1.210081491e-11 -1.210081491e-11 -1.848305291e+00 -1.848305291e+00 2.54 0.000000000e+00 0.000000000e+00 -1.033339108e-14 -1.033339108e-14 0.000000000e+00 0.000000000e+00 -1.784023304e+00 -1.784023304e+00 2.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 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