# 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 = CuSMgS # 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 4.222617747e+02 4.222617747e+02 nan nan 0.80 nan nan nan nan 3.846323288e+02 3.846323288e+02 nan nan 0.82 nan nan nan nan 3.509965607e+02 3.509965607e+02 nan nan 0.84 nan nan nan nan 3.208901839e+02 3.208901839e+02 nan nan 0.86 nan nan nan nan 2.938958870e+02 2.938958870e+02 nan nan 0.88 nan nan nan nan 2.696430953e+02 2.696430953e+02 nan nan 0.90 4.192236088e+02 4.192236088e+02 nan nan 2.478055115e+02 2.478055115e+02 nan nan 0.92 3.835579640e+02 3.835579640e+02 nan nan 2.280974928e+02 2.280974928e+02 nan nan 0.94 3.514707846e+02 3.514707846e+02 nan nan 2.102699302e+02 2.102699302e+02 nan nan 0.96 3.223850080e+02 3.223850080e+02 nan nan 1.939717116e+02 1.939717116e+02 nan nan 0.98 2.946488147e+02 2.946488147e+02 4.834543295e+02 4.834543295e+02 1.781438537e+02 1.781438537e+02 nan nan 1.00 2.682824623e+02 2.682824623e+02 4.404779948e+02 4.404779948e+02 1.628456099e+02 1.628456099e+02 5.161760068e+02 5.161760068e+02 1.02 2.435319759e+02 2.435319759e+02 3.997091867e+02 3.997091867e+02 1.482869049e+02 1.482869049e+02 4.743525835e+02 4.743525835e+02 1.04 2.205270221e+02 2.205270221e+02 3.615498917e+02 3.615498917e+02 1.345981403e+02 1.345981403e+02 4.345857188e+02 4.345857188e+02 1.06 1.993125761e+02 1.993125761e+02 3.262069979e+02 3.262069979e+02 1.218500718e+02 1.218500718e+02 3.967735131e+02 3.967735131e+02 1.08 1.798735815e+02 1.798735815e+02 2.937467359e+02 2.937467359e+02 1.100696186e+02 1.100696186e+02 3.612591427e+02 3.612591427e+02 1.10 1.621536376e+02 1.621536376e+02 2.641361954e+02 2.641361954e+02 9.925209690e+01 9.925209690e+01 3.282231647e+02 3.282231647e+02 1.12 1.460690454e+02 1.460690454e+02 2.372747501e+02 2.372747501e+02 8.937062340e+01 8.937062340e+01 2.977295166e+02 2.977295166e+02 1.14 1.315192836e+02 1.315192836e+02 2.130176639e+02 2.130176639e+02 8.038330163e+01 8.038330163e+01 2.697586268e+02 2.697586268e+02 1.16 1.183947445e+02 1.183947445e+02 1.911936531e+02 1.911936531e+02 7.223867475e+01 7.223867475e+01 2.442328038e+02 2.442328038e+02 1.18 1.065823544e+02 1.065823544e+02 1.716177743e+02 1.716177743e+02 6.487981377e+01 6.487981377e+01 2.210355472e+02 2.210355472e+02 1.20 9.596958696e+01 9.596958696e+01 1.541007313e+02 1.541007313e+02 5.824734634e+01 5.824734634e+01 2.000261113e+02 2.000261113e+02 1.22 8.644724935e+01 8.644724935e+01 1.384554461e+02 1.384554461e+02 5.228166009e+01 5.228166009e+01 1.810503583e+02 1.810503583e+02 1.24 7.791134058e+01 7.791134058e+01 1.245015513e+02 1.245015513e+02 4.692446723e+01 4.692446723e+01 1.639487265e+02 1.639487265e+02 1.26 7.026421594e+01 7.026421594e+01 1.120683213e+02 1.120683213e+02 4.211987887e+01 4.211987887e+01 1.485619697e+02 1.485619697e+02 1.28 6.341523404e+01 6.341523404e+01 1.009964367e+02 1.009964367e+02 3.781509557e+01 3.781509557e+01 1.347351809e+02 1.347351809e+02 1.30 5.728102741e+01 5.728102741e+01 9.113889435e+01 9.113889435e+01 3.396073070e+01 3.396073070e+01 1.223205071e+02 1.223205071e+02 1.32 5.178550042e+01 5.178550042e+01 8.236129659e+01 8.236129659e+01 3.051095255e+01 3.051095255e+01 1.111788732e+02 1.111788732e+02 1.34 4.685963703e+01 4.685963703e+01 7.454170256e+01 7.454170256e+01 2.742358454e+01 2.742358454e+01 1.011809637e+02 1.011809637e+02 1.36 4.244118094e+01 4.244118094e+01 6.757018115e+01 6.757018115e+01 2.466009363e+01 2.466009363e+01 9.220766044e+01 9.220766044e+01 1.38 3.847423227e+01 3.847423227e+01 6.134816551e+01 6.134816551e+01 2.218548889e+01 2.218548889e+01 8.415008139e+01 8.415008139e+01 1.40 3.490879819e+01 3.490879819e+01 5.578769047e+01 5.578769047e+01 1.996816027e+01 1.996816027e+01 7.690935137e+01 7.690935137e+01 1.42 3.170032202e+01 3.170032202e+01 5.081056878e+01 5.081056878e+01 1.797967872e+01 1.797967872e+01 7.038892619e+01 7.038892619e+01 1.44 2.880920851e+01 2.880920851e+01 4.634754634e+01 4.634754634e+01 1.619457314e+01 1.619457314e+01 6.449439316e+01 6.449439316e+01 1.46 2.620036053e+01 2.620036053e+01 4.233746842e+01 4.233746842e+01 1.459009791e+01 1.459009791e+01 5.915980762e+01 5.915980762e+01 1.48 2.384271556e+01 2.384271556e+01 3.872647493e+01 3.872647493e+01 1.314599867e+01 1.314599867e+01 5.432622120e+01 5.432622120e+01 1.50 2.170872331e+01 2.170872331e+01 3.546723854e+01 3.546723854e+01 1.184428304e+01 1.184428304e+01 4.994040858e+01 4.994040858e+01 1.52 1.977392713e+01 1.977392713e+01 3.251825484e+01 3.251825484e+01 1.066900133e+01 1.066900133e+01 4.595454005e+01 4.595454005e+01 1.54 1.801664809e+01 1.801664809e+01 2.984318685e+01 2.984318685e+01 9.606038999e+00 9.606038999e+00 4.232580452e+01 4.232580452e+01 1.56 1.641769428e+01 1.641769428e+01 2.741026652e+01 2.741026652e+01 8.642923505e+00 8.642923505e+00 3.901600087e+01 3.901600087e+01 1.58 1.496009286e+01 1.496009286e+01 2.519175270e+01 2.519175270e+01 7.768646203e+00 7.768646203e+00 3.599113350e+01 3.599113350e+01 1.60 1.362884431e+01 1.362884431e+01 2.316344259e+01 2.316344259e+01 6.973499105e+00 6.973499105e+00 3.322102200e+01 3.322102200e+01 1.62 1.241069957e+01 1.241069957e+01 2.130423489e+01 2.130423489e+01 6.248926868e+00 6.248926868e+00 3.067892638e+01 3.067892638e+01 1.64 1.129395873e+01 1.129395873e+01 1.959574084e+01 1.959574084e+01 5.587393178e+00 5.587393178e+00 2.834119265e+01 2.834119265e+01 1.66 1.026829003e+01 1.026829003e+01 1.802193896e+01 1.802193896e+01 4.982260604e+00 4.982260604e+00 2.618692185e+01 2.618692185e+01 1.68 9.324568271e+00 9.324568271e+00 1.656887058e+01 1.656887058e+01 4.427683458e+00 4.427683458e+00 2.419766545e+01 2.419766545e+01 1.70 8.454730843e+00 8.454730843e+00 1.522437164e+01 1.522437164e+01 3.918512312e+00 3.918512312e+00 2.235714675e+01 2.235714675e+01 1.72 7.651649860e+00 7.651649860e+00 1.397783732e+01 1.397783732e+01 3.450209304e+00 3.450209304e+00 2.065100834e+01 2.065100834e+01 1.74 6.909019288e+00 6.909019288e+00 1.282001628e+01 1.282001628e+01 3.018773388e+00 3.018773388e+00 1.906658493e+01 1.906658493e+01 1.76 6.221255180e+00 6.221255180e+00 1.174283082e+01 1.174283082e+01 2.620674324e+00 2.620674324e+00 1.759269977e+01 1.759269977e+01 1.78 5.583407932e+00 5.583407932e+00 1.073922022e+01 1.073922022e+01 2.252794665e+00 2.252794665e+00 1.621948341e+01 1.621948341e+01 1.80 4.991085304e+00 4.991085304e+00 9.803002565e+00 9.803002565e+00 1.912378901e+00 1.912378901e+00 1.493821317e+01 1.493821317e+01 1.82 4.440384781e+00 4.440384781e+00 8.928721948e+00 8.928721948e+00 1.596988824e+00 1.596988824e+00 1.374117101e+01 1.374117101e+01 1.84 3.927834452e+00 3.927834452e+00 8.111509037e+00 8.111509037e+00 1.304464547e+00 1.304464547e+00 1.262151870e+01 1.262151870e+01 1.86 3.450341294e+00 3.450341294e+00 7.347004688e+00 7.347004688e+00 1.032890451e+00 1.032890451e+00 1.157318814e+01 1.157318814e+01 1.88 3.005145917e+00 3.005145917e+00 6.631299882e+00 6.631299882e+00 7.805654218e-01 7.805654218e-01 1.059078534e+01 1.059078534e+01 1.90 2.589783113e+00 2.589783113e+00 5.960883344e+00 5.960883344e+00 5.459769415e-01 5.459769415e-01 9.669506638e+00 9.669506638e+00 1.92 2.202047366e+00 2.202047366e+00 5.332595732e+00 5.332595732e+00 3.277784709e-01 3.277784709e-01 8.805065513e+00 8.805065513e+00 1.94 1.839962719e+00 1.839962719e+00 4.743589608e+00 4.743589608e+00 1.247697249e-01 1.247697249e-01 7.993628945e+00 7.993628945e+00 1.96 1.501756495e+00 1.501756495e+00 4.191294488e+00 4.191294488e+00 -6.412050035e-02 -6.412050035e-02 7.231762049e+00 7.231762049e+00 1.98 1.185836276e+00 1.185836276e+00 3.673386224e+00 3.673386224e+00 -2.398493413e-01 -2.398493413e-01 6.516379900e+00 6.516379900e+00 2.00 8.907697662e-01 8.907697662e-01 3.187760201e+00 3.187760201e+00 -4.032729696e-01 -4.032729696e-01 5.844704918e+00 5.844704918e+00 2.02 6.152671642e-01 6.152671642e-01 2.732507836e+00 2.732507836e+00 -5.551580408e-01 -5.551580408e-01 5.214215778e+00 5.214215778e+00 2.04 3.581656471e-01 3.581656471e-01 2.305895892e+00 2.305895892e+00 -6.961917434e-01 -6.961917434e-01 4.622596850e+00 4.622596850e+00 2.06 1.184157393e-01 1.184157393e-01 1.906348268e+00 1.906348268e+00 -8.269906070e-01 -8.269906070e-01 4.067714901e+00 4.067714901e+00 2.08 -1.049308144e-01 -1.049308144e-01 1.532429791e+00 1.532429791e+00 -9.481083229e-01 -9.481083229e-01 3.547602175e+00 3.547602175e+00 2.10 -3.127397015e-01 -3.127397015e-01 1.182821274e+00 1.182821274e+00 -1.060047944e+00 -1.060047944e+00 3.060430846e+00 3.060430846e+00 2.12 -5.058267886e-01 -5.058267886e-01 8.562757872e-01 8.562757872e-01 -1.163283468e+00 -1.163283468e+00 2.604468715e+00 2.604468715e+00 2.14 -6.849696752e-01 -6.849696752e-01 5.516031569e-01 5.516031569e-01 -1.258267262e+00 -1.258267262e+00 2.178063198e+00 2.178063198e+00 2.16 -8.509095070e-01 -8.509095070e-01 2.676674544e-01 2.676674544e-01 -1.345430933e+00 -1.345430933e+00 1.779638301e+00 1.779638301e+00 2.18 -1.004352574e+00 -1.004352574e+00 3.384755546e-03 3.384755546e-03 -1.425186207e+00 -1.425186207e+00 1.407691878e+00 1.407691878e+00 2.20 -1.145971846e+00 -1.145971846e+00 -2.422790212e-01 -2.422790212e-01 -1.497926311e+00 -1.497926311e+00 1.060792962e+00 1.060792962e+00 2.22 -1.276408443e+00 -1.276408443e+00 -4.703101956e-01 -4.703101956e-01 -1.564026115e+00 -1.564026115e+00 7.375791544e-01 7.375791544e-01 2.24 -1.396273039e+00 -1.396273039e+00 -6.816493238e-01 -6.816493238e-01 -1.623843066e+00 -1.623843066e+00 4.367540805e-01 4.367540805e-01 2.26 -1.506147213e+00 -1.506147213e+00 -8.771931298e-01 -8.771931298e-01 -1.677717927e+00 -1.677717927e+00 1.570848898e-01 1.570848898e-01 2.28 -1.606584737e+00 -1.606584737e+00 -1.057796357e+00 -1.057796357e+00 -1.725975477e+00 -1.725975477e+00 -1.026001937e-01 -1.026001937e-01 2.30 -1.698112812e+00 -1.698112812e+00 -1.224273552e+00 -1.224273552e+00 -1.768925165e+00 -1.768925165e+00 -3.434142737e-01 -3.434142737e-01 2.32 -1.781233252e+00 -1.781233252e+00 -1.377400779e+00 -1.377400779e+00 -1.806861755e+00 -1.806861755e+00 -5.664141407e-01 -5.664141407e-01 2.34 -1.856423615e+00 -1.856423615e+00 -1.517917271e+00 -1.517917271e+00 -1.840065933e+00 -1.840065933e+00 -7.726025815e-01 -7.726025815e-01 2.36 -1.924138291e+00 -1.924138291e+00 -1.646527012e+00 -1.646527012e+00 -1.868804888e+00 -1.868804888e+00 -9.629306440e-01 -9.629306440e-01 2.38 -1.984809538e+00 -1.984809538e+00 -1.763900263e+00 -1.763900263e+00 -1.893332874e+00 -1.893332874e+00 -1.138299854e+00 -1.138299854e+00 2.40 -2.038848474e+00 -2.038848474e+00 -1.870675022e+00 -1.870675022e+00 -1.913891741e+00 -1.913891741e+00 -1.299564376e+00 -1.299564376e+00 2.42 -2.086646032e+00 -2.086646032e+00 -1.967458431e+00 -1.967458431e+00 -1.930711451e+00 -1.930711451e+00 -1.447533130e+00 -1.447533130e+00 2.44 -2.128573870e+00 -2.128573870e+00 -2.054828129e+00 -2.054828129e+00 -1.944010562e+00 -1.944010562e+00 -1.582971844e+00 -1.582971844e+00 2.46 -2.164985241e+00 -2.164985241e+00 -2.133333543e+00 -2.133333543e+00 -1.953996694e+00 -1.953996694e+00 -1.706605058e+00 -1.706605058e+00 2.48 -2.196215829e+00 -2.196215829e+00 -2.203497137e+00 -2.203497137e+00 -1.960866977e+00 -1.960866977e+00 -1.819118071e+00 -1.819118071e+00 2.50 -2.222584545e+00 -2.222584545e+00 -2.265815601e+00 -2.265815601e+00 -1.964808471e+00 -1.964808471e+00 -1.921158821e+00 -1.921158821e+00 2.52 -2.244394294e+00 -2.244394294e+00 -2.320761003e+00 -2.320761003e+00 -1.965998571e+00 -1.965998571e+00 -2.013339715e+00 -2.013339715e+00 2.54 -2.261932704e+00 -2.261932704e+00 -2.368781882e+00 -2.368781882e+00 -1.964605387e+00 -1.964605387e+00 -2.096239542e+00 -2.096239542e+00 2.56 -2.275472824e+00 -2.275472824e+00 -2.410304307e+00 -2.410304307e+00 -1.960788106e+00 -1.960788106e+00 -2.170406840e+00 -2.170406840e+00 2.58 -2.285273796e+00 -2.285273796e+00 -2.445732887e+00 -2.445732887e+00 -1.954697334e+00 -1.954697334e+00 -2.236363099e+00 -2.236363099e+00 2.60 -2.291581494e+00 -2.291581494e+00 -2.475451738e+00 -2.475451738e+00 -1.946475419e+00 -1.946475419e+00 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