# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = MgSSiS # 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 nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 2.532350948e+02 2.532350948e+02 nan nan 0.80 nan nan nan nan 2.341136271e+02 2.341136271e+02 nan nan 0.82 nan nan nan nan 2.166809992e+02 2.166809992e+02 nan nan 0.84 nan nan nan nan 2.007606721e+02 2.007606721e+02 nan nan 0.86 nan nan nan nan 1.861975981e+02 1.861975981e+02 nan nan 0.88 nan nan nan nan 1.728552350e+02 1.728552350e+02 nan nan 0.90 2.887638168e+02 2.887638168e+02 nan nan 1.606130230e+02 1.606130230e+02 nan nan 0.92 2.699599489e+02 2.699599489e+02 nan nan 1.493642483e+02 1.493642483e+02 nan nan 0.94 2.525854754e+02 2.525854754e+02 nan nan 1.390142214e+02 1.390142214e+02 nan nan 0.96 2.365108941e+02 2.365108941e+02 nan nan 1.294787257e+02 1.294787257e+02 nan nan 0.98 2.216205607e+02 2.216205607e+02 4.736371027e+02 4.736371027e+02 1.206826892e+02 1.206826892e+02 nan nan 1.00 2.078106232e+02 2.078106232e+02 4.451734879e+02 4.451734879e+02 1.125588094e+02 1.125588094e+02 5.310080379e+02 5.310080379e+02 1.02 1.947968007e+02 1.947968007e+02 4.184255340e+02 4.184255340e+02 1.049194074e+02 1.049194074e+02 4.990600773e+02 4.990600773e+02 1.04 1.820902202e+02 1.820902202e+02 3.926902326e+02 3.926902326e+02 9.744031848e+01 9.744031848e+01 4.684777243e+02 4.684777243e+02 1.06 1.698147317e+02 1.698147317e+02 3.680892472e+02 3.680892472e+02 9.020576984e+01 9.020576984e+01 4.393499609e+02 4.393499609e+02 1.08 1.580766264e+02 1.580766264e+02 3.447281782e+02 3.447281782e+02 8.328818994e+01 8.328818994e+01 4.117493379e+02 4.117493379e+02 1.10 1.469411987e+02 1.469411987e+02 3.226655718e+02 3.226655718e+02 7.673258095e+01 7.673258095e+01 3.857006624e+02 3.857006624e+02 1.12 1.364429951e+02 1.364429951e+02 3.019282262e+02 3.019282262e+02 7.056334562e+01 7.056334562e+01 3.611942805e+02 3.611942805e+02 1.14 1.265938217e+02 1.265938217e+02 2.825272919e+02 2.825272919e+02 6.478961756e+01 6.478961756e+01 3.381962977e+02 3.381962977e+02 1.16 1.173889800e+02 1.173889800e+02 2.644861986e+02 2.644861986e+02 5.940940494e+01 5.940940494e+01 3.166564439e+02 3.166564439e+02 1.18 1.088120855e+02 1.088120855e+02 2.479776091e+02 2.479776091e+02 5.441278333e+01 5.441278333e+01 2.965141292e+02 2.965141292e+02 1.20 1.008387738e+02 1.008387738e+02 2.333310270e+02 2.333310270e+02 4.978433413e+01 4.978433413e+01 2.777031806e+02 2.777031806e+02 1.22 9.343952435e+01 9.343952435e+01 2.171287520e+02 2.171287520e+02 4.550497652e+01 4.550497652e+01 2.601557235e+02 2.601557235e+02 1.24 8.658179014e+01 8.658179014e+01 2.020556789e+02 2.020556789e+02 4.155330187e+01 4.155330187e+01 2.438057864e+02 2.438057864e+02 1.26 8.023158428e+01 8.023158428e+01 1.880659518e+02 1.880659518e+02 3.790648122e+01 3.790648122e+01 2.285937385e+02 2.285937385e+02 1.28 7.435464147e+01 7.435464147e+01 1.750726576e+02 1.750726576e+02 3.454075476e+01 3.454075476e+01 2.144748100e+02 2.144748100e+02 1.30 6.891725014e+01 6.891725014e+01 1.629891150e+02 1.629891150e+02 3.143138788e+01 3.143138788e+01 2.014472990e+02 2.014472990e+02 1.32 6.388683039e+01 6.388683039e+01 1.517562737e+02 1.517562737e+02 2.855159533e+01 2.855159533e+01 1.898447502e+02 1.898447502e+02 1.34 5.923231722e+01 5.923231722e+01 1.413167672e+02 1.413167672e+02 2.586824552e+01 2.586824552e+01 1.787612088e+02 1.787612088e+02 1.36 5.492439688e+01 5.492439688e+01 1.316151896e+02 1.316151896e+02 2.331850068e+01 2.331850068e+01 1.668556315e+02 1.668556315e+02 1.38 5.093563247e+01 5.093563247e+01 1.225985910e+02 1.225985910e+02 2.062238276e+01 2.062238276e+01 1.557580690e+02 1.557580690e+02 1.40 4.724050858e+01 4.724050858e+01 1.142168115e+02 1.142168115e+02 1.900735854e+01 1.900735854e+01 1.454221903e+02 1.454221903e+02 1.42 4.381541754e+01 4.381541754e+01 1.064226809e+02 1.064226809e+02 1.750589733e+01 1.750589733e+01 1.357856364e+02 1.357856364e+02 1.44 4.063860403e+01 4.063860403e+01 9.917210662e+01 9.917210662e+01 1.610117453e+01 1.610117453e+01 1.267824965e+02 1.267824965e+02 1.46 3.769008267e+01 3.769008267e+01 9.242407756e+01 9.242407756e+01 1.478911187e+01 1.478911187e+01 1.183709944e+02 1.183709944e+02 1.48 3.495153779e+01 3.495153779e+01 8.614060170e+01 8.614060170e+01 1.356510216e+01 1.356510216e+01 1.105123491e+02 1.105123491e+02 1.50 3.240621346e+01 3.240621346e+01 8.028659756e+01 8.028659756e+01 1.242401287e+01 1.242401287e+01 1.031698079e+02 1.031698079e+02 1.52 3.003879968e+01 3.003879968e+01 7.482975394e+01 7.482975394e+01 1.136054469e+01 1.136054469e+01 9.630866667e+01 9.630866667e+01 1.54 2.783531831e+01 2.783531831e+01 6.974036941e+01 6.974036941e+01 1.036946610e+01 1.036946610e+01 8.989626575e+01 8.989626575e+01 1.56 2.578301204e+01 2.578301204e+01 6.499118092e+01 6.499118092e+01 9.445745425e+00 9.445745425e+00 8.390196459e+01 8.390196459e+01 1.58 2.387023844e+01 2.387023844e+01 6.055718889e+01 6.055718889e+01 8.584619453e+00 8.584619453e+00 7.829709609e+01 7.829709609e+01 1.60 2.208636979e+01 2.208636979e+01 5.641548310e+01 5.641548310e+01 7.781623979e+00 7.781623979e+00 7.305490337e+01 7.305490337e+01 1.62 2.042170010e+01 2.042170010e+01 5.254507399e+01 5.254507399e+01 7.032602101e+00 7.032602101e+00 6.815046327e+01 6.815046327e+01 1.64 1.886735924e+01 1.886735924e+01 4.892672668e+01 4.892672668e+01 6.333699323e+00 6.333699323e+00 6.356060016e+01 6.356060016e+01 1.66 1.741523417e+01 1.741523417e+01 4.554276876e+01 4.554276876e+01 5.681351070e+00 5.681351070e+00 5.926379320e+01 5.926379320e+01 1.68 1.605789740e+01 1.605789740e+01 4.237691781e+01 4.237691781e+01 5.072266320e+00 5.072266320e+00 5.524008044e+01 5.524008044e+01 1.70 1.478854210e+01 1.478854210e+01 3.941415389e+01 3.941415389e+01 4.503409331e+00 4.503409331e+00 5.147096199e+01 5.147096199e+01 1.72 1.360092349e+01 1.360092349e+01 3.664060676e+01 3.664060676e+01 3.971980892e+00 3.971980892e+00 4.793930386e+01 4.793930386e+01 1.74 1.248930621e+01 1.248930621e+01 3.404345447e+01 3.404345447e+01 3.475399990e+00 3.475399990e+00 4.462924448e+01 4.462924448e+01 1.76 1.144841702e+01 1.144841702e+01 3.161083215e+01 3.161083215e+01 3.011286246e+00 3.011286246e+00 4.152610437e+01 4.152610437e+01 1.78 1.047340240e+01 1.047340240e+01 2.933175021e+01 2.933175021e+01 2.577443489e+00 2.577443489e+00 3.861630005e+01 3.861630005e+01 1.80 9.559790635e+00 9.559790635e+00 2.719602101e+01 2.719602101e+01 2.171844580e+00 2.171844580e+00 3.588726252e+01 3.588726252e+01 1.82 8.703457847e+00 8.703457847e+00 2.519419288e+01 2.519419288e+01 1.792617442e+00 1.792617442e+00 3.332735882e+01 3.332735882e+01 1.84 7.900597592e+00 7.900597592e+00 2.331749106e+01 2.331749106e+01 1.438032353e+00 1.438032353e+00 3.092579932e+01 3.092579932e+01 1.86 7.147693664e+00 7.147693664e+00 2.155776440e+01 2.155776440e+01 1.106490410e+00 1.106490410e+00 2.867254880e+01 2.867254880e+01 1.88 6.441495653e+00 6.441495653e+00 1.990743735e+01 1.990743735e+01 7.965130275e-01 7.965130275e-01 2.655826504e+01 2.655826504e+01 1.90 5.778997051e+00 5.778997051e+00 1.835946662e+01 1.835946662e+01 5.067324782e-01 5.067324782e-01 2.457424547e+01 2.457424547e+01 1.92 5.157415530e+00 5.157415530e+00 1.690730185e+01 1.690730185e+01 2.358832953e-01 2.358832953e-01 2.271237872e+01 2.271237872e+01 1.94 4.574175144e+00 4.574175144e+00 1.554484985e+01 1.554484985e+01 -1.720552469e-02 -1.720552469e-02 2.096510068e+01 2.096510068e+01 1.96 4.026890282e+00 4.026890282e+00 1.426644210e+01 1.426644210e+01 -2.536175788e-01 -2.536175788e-01 1.932535461e+01 1.932535461e+01 1.98 3.513351083e+00 3.513351083e+00 1.306680486e+01 1.306680486e+01 -4.743555045e-01 -4.743555045e-01 1.778655474e+01 1.778655474e+01 2.00 3.031510202e+00 3.031510202e+00 1.194103186e+01 1.194103186e+01 -6.803468540e-01 -6.803468540e-01 1.634255309e+01 1.634255309e+01 2.02 2.579470750e+00 2.579470750e+00 1.088455913e+01 1.088455913e+01 -8.724494596e-01 -8.724494596e-01 1.498760918e+01 1.498760918e+01 2.04 2.155475251e+00 2.155475251e+00 9.893141723e+00 9.893141723e+00 -1.051456378e+00 -1.051456378e+00 1.371636221e+01 1.371636221e+01 2.06 1.757895523e+00 1.757895523e+00 8.962832200e+00 8.962832200e+00 -1.218100433e+00 -1.218100433e+00 1.252380551e+01 1.252380551e+01 2.08 1.385223385e+00 1.385223385e+00 8.089960620e+00 8.089960620e+00 -1.373058408e+00 -1.373058408e+00 1.140526301e+01 1.140526301e+01 2.10 1.036062051e+00 1.036062051e+00 7.271115924e+00 7.271115924e+00 -1.516954949e+00 -1.516954949e+00 1.035636752e+01 1.035636752e+01 2.12 7.091182038e-01 7.091182038e-01 6.503128570e+00 6.503128570e+00 -1.650366180e+00 -1.650366180e+00 9.373040524e+00 9.373040524e+00 2.14 4.031946233e-01 4.031946233e-01 5.783054296e+00 5.783054296e+00 -1.773823085e+00 -1.773823085e+00 8.451473554e+00 8.451473554e+00 2.16 1.171833243e-01 1.171833243e-01 5.108158904e+00 5.108158904e+00 -1.887814669e+00 -1.887814669e+00 7.588110688e+00 7.588110688e+00 2.18 -1.499409572e-01 -1.499409572e-01 4.475903821e+00 4.475903821e+00 -1.992791016e+00 -1.992791016e+00 6.779632142e+00 6.779632142e+00 2.20 -3.991335515e-01 -3.991335515e-01 3.883923615e+00 3.883923615e+00 -2.089170619e+00 -2.089170619e+00 6.022929953e+00 6.022929953e+00 2.22 -6.313017768e-01 -6.313017768e-01 3.329991617e+00 3.329991617e+00 -2.177353898e+00 -2.177353898e+00 5.315071931e+00 5.315071931e+00 2.24 -8.473120508e-01 -8.473120508e-01 2.812005578e+00 2.812005578e+00 -2.257726933e+00 -2.257726933e+00 4.653285765e+00 4.653285765e+00 2.26 -1.047991663e+00 -1.047991663e+00 2.327980702e+00 2.327980702e+00 -2.330661705e+00 -2.330661705e+00 4.034950611e+00 4.034950611e+00 2.28 -1.234130430e+00 -1.234130430e+00 1.876043010e+00 1.876043010e+00 -2.396516335e+00 -2.396516335e+00 3.457589183e+00 3.457589183e+00 2.30 -1.406482280e+00 -1.406482280e+00 1.454421069e+00 1.454421069e+00 -2.455635342e+00 -2.455635342e+00 2.918860243e+00 2.918860243e+00 2.32 -1.565766783e+00 -1.565766783e+00 1.061436869e+00 1.061436869e+00 -2.508349913e+00 -2.508349913e+00 2.416551469e+00 2.416551469e+00 2.34 -1.712670608e+00 -1.712670608e+00 6.955002648e-01 6.955002648e-01 -2.554978185e+00 -2.554978185e+00 1.948572683e+00 1.948572683e+00 2.36 -1.847848925e+00 -1.847848925e+00 3.551043480e-01 3.551043480e-01 -2.595825536e+00 -2.595825536e+00 1.512949413e+00 1.512949413e+00 2.38 -1.971926755e+00 -1.971926755e+00 3.882108782e-02 3.882108782e-02 -2.631184879e+00 -2.631184879e+00 1.107816763e+00 1.107816763e+00 2.40 -2.085500253e+00 -2.085500253e+00 -2.547027939e-01 -2.547027939e-01 -2.661336963e+00 -2.661336963e+00 7.314136002e-01 7.314136002e-01 2.42 -2.189137951e+00 -2.189137951e+00 -5.267497257e-01 -5.267497257e-01 -2.686550668e+00 -2.686550668e+00 3.820770112e-01 3.820770112e-01 2.44 -2.283381941e+00 -2.283381941e+00 -7.785349762e-01 -7.785349762e-01 -2.707083303e+00 -2.707083303e+00 5.823704053e-02 5.823704053e-02 2.46 -2.368749015e+00 -2.368749015e+00 -1.011210143e+00 -1.011210143e+00 -2.723180901e+00 -2.723180901e+00 -2.415883163e-01 -2.415883163e-01 2.48 -2.445731755e+00 -2.445731755e+00 -1.225866459e+00 -1.225866459e+00 -2.735078500e+00 -2.735078500e+00 -5.187978747e-01 -5.187978747e-01 2.50 -2.514799583e+00 -2.514799583e+00 -1.423537918e+00 -1.423537918e+00 -2.743000432e+00 -2.743000432e+00 -7.747117843e-01 -7.747117843e-01 2.52 -2.576399757e+00 -2.576399757e+00 -1.605204233e+00 -1.605204233e+00 -2.747160581e+00 -2.747160581e+00 -1.010575829e+00 -1.010575829e+00 2.54 -2.630958339e+00 -2.630958339e+00 -1.771793642e+00 -1.771793642e+00 -2.747762653e+00 -2.747762653e+00 -1.227565662e+00 -1.227565662e+00 2.56 -2.678881116e+00 -2.678881116e+00 -1.924185561e+00 -1.924185561e+00 -2.745000415e+00 -2.745000415e+00 -1.426792352e+00 -1.426792352e+00 2.58 -2.720554482e+00 -2.720554482e+00 -2.063213097e+00 -2.063213097e+00 -2.739057924e+00 -2.739057924e+00 -1.609307625e+00 -1.609307625e+00 2.60 -2.756346288e+00 -2.756346288e+00 -2.189665433e+00 -2.189665433e+00 -2.730109744e+00 -2.730109744e+00 -1.776107164e+00 -1.776107164e+00 2.62 -2.786606653e+00 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