# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Onat-B-Durukanoglu-S--Cu-Ni # implementation = 2013--Onat-B--Cu-Ni--LAMMPS--ipr2 # composition = CuNi # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 6.943752220e+01 6.943752220e+01 nan nan 0.88 nan nan nan nan 6.598335746e+01 6.598335746e+01 nan nan 0.90 nan nan nan nan 6.296785410e+01 6.296785410e+01 nan nan 0.92 nan nan nan nan 6.035582635e+01 6.035582635e+01 nan nan 0.94 nan nan nan nan 5.809839377e+01 5.809839377e+01 nan nan 0.96 nan nan nan nan 5.615567254e+01 5.615567254e+01 nan nan 0.98 nan nan nan nan 5.450190261e+01 5.450190261e+01 nan nan 1.00 5.755528816e+01 5.755528816e+01 nan nan 5.310439768e+01 5.310439768e+01 nan nan 1.02 5.475561149e+01 5.475561149e+01 nan nan 5.193277602e+01 5.193277602e+01 nan nan 1.04 5.229642737e+01 5.229642737e+01 nan nan 5.093075649e+01 5.093075649e+01 nan nan 1.06 5.014188926e+01 5.014188926e+01 nan nan 4.983656924e+01 4.983656924e+01 nan nan 1.08 4.825829828e+01 4.825829828e+01 nan nan 4.772937949e+01 4.772937949e+01 nan nan 1.10 4.662555676e+01 4.662555676e+01 5.184571692e+01 5.184571692e+01 4.545591304e+01 4.545591304e+01 5.347029053e+01 5.347029053e+01 1.12 4.522350783e+01 4.522350783e+01 4.945351220e+01 4.945351220e+01 4.316098198e+01 4.316098198e+01 5.088526125e+01 5.088526125e+01 1.14 4.403498196e+01 4.403498196e+01 4.735746953e+01 4.735746953e+01 4.089287818e+01 4.089287818e+01 4.859798038e+01 4.859798038e+01 1.16 4.302431530e+01 4.302431530e+01 4.551466636e+01 4.551466636e+01 3.867334168e+01 3.867334168e+01 4.657583736e+01 4.657583736e+01 1.18 4.216442604e+01 4.216442604e+01 4.389872321e+01 4.389872321e+01 3.651945517e+01 3.651945517e+01 4.478763819e+01 4.478763819e+01 1.20 4.144682691e+01 4.144682691e+01 4.247696961e+01 4.247696961e+01 3.443834972e+01 3.443834972e+01 4.321341816e+01 4.321341816e+01 1.22 4.067999290e+01 4.067999290e+01 4.122992235e+01 4.122992235e+01 3.243164715e+01 3.243164715e+01 4.183528068e+01 4.183528068e+01 1.24 3.948743414e+01 3.948743414e+01 4.016139719e+01 4.016139719e+01 3.050736842e+01 3.050736842e+01 4.063573202e+01 4.063573202e+01 1.26 3.763004468e+01 3.763004468e+01 3.924800291e+01 3.924800291e+01 2.866355992e+01 2.866355992e+01 3.960130177e+01 3.960130177e+01 1.28 3.570598586e+01 3.570598586e+01 3.846985596e+01 3.846985596e+01 2.689499187e+01 2.689499187e+01 3.871671240e+01 3.871671240e+01 1.30 3.376519935e+01 3.376519935e+01 3.782617322e+01 3.782617322e+01 2.520365994e+01 2.520365994e+01 3.797663146e+01 3.797663146e+01 1.32 3.183617163e+01 3.183617163e+01 3.727318159e+01 3.727318159e+01 2.358893754e+01 2.358893754e+01 3.736805164e+01 3.736805164e+01 1.34 2.993755760e+01 2.993755760e+01 3.663735373e+01 3.663735373e+01 2.204962403e+01 2.204962403e+01 3.686548915e+01 3.686548915e+01 1.36 2.807915873e+01 2.807915873e+01 3.530037365e+01 3.530037365e+01 2.058014067e+01 2.058014067e+01 3.630483315e+01 3.630483315e+01 1.38 2.626810948e+01 2.626810948e+01 3.361619226e+01 3.361619226e+01 1.917707430e+01 1.917707430e+01 3.512118082e+01 3.512118082e+01 1.40 2.451242629e+01 2.451242629e+01 3.186439019e+01 3.186439019e+01 1.783473967e+01 1.783473967e+01 3.349774439e+01 3.349774439e+01 1.42 2.282358620e+01 2.282358620e+01 3.007525703e+01 3.007525703e+01 1.654750878e+01 1.654750878e+01 3.179557002e+01 3.179557002e+01 1.44 2.120198394e+01 2.120198394e+01 2.827035157e+01 2.827035157e+01 1.530912128e+01 1.530912128e+01 3.005448168e+01 3.005448168e+01 1.46 1.964746806e+01 1.964746806e+01 2.648229105e+01 2.648229105e+01 1.412276742e+01 1.412276742e+01 2.830363259e+01 2.830363259e+01 1.48 1.816098280e+01 1.816098280e+01 2.472825548e+01 2.472825548e+01 1.298881731e+01 1.298881731e+01 2.656101214e+01 2.656101214e+01 1.50 1.674157945e+01 1.674157945e+01 2.302039296e+01 2.302039296e+01 1.190915958e+01 1.190915958e+01 2.484506738e+01 2.484506738e+01 1.52 1.538801824e+01 1.538801824e+01 2.136676135e+01 2.136676135e+01 1.088468349e+01 1.088468349e+01 2.316818132e+01 2.316818132e+01 1.54 1.409956496e+01 1.409956496e+01 1.976964287e+01 1.976964287e+01 9.911026252e+00 9.911026252e+00 2.154353498e+01 2.154353498e+01 1.56 1.287870078e+01 1.287870078e+01 1.823922860e+01 1.823922860e+01 8.988277407e+00 8.988277407e+00 1.997639931e+01 1.997639931e+01 1.58 1.172771954e+01 1.172771954e+01 1.678228107e+01 1.678228107e+01 8.116821105e+00 8.116821105e+00 1.846865536e+01 1.846865536e+01 1.60 1.064241940e+01 1.064241940e+01 1.539692147e+01 1.539692147e+01 7.294187903e+00 7.294187903e+00 1.702428931e+01 1.702428931e+01 1.62 9.619313911e+00 9.619313911e+00 1.408118761e+01 1.408118761e+01 6.518607204e+00 6.518607204e+00 1.564702005e+01 1.564702005e+01 1.64 8.654657928e+00 8.654657928e+00 1.283210215e+01 1.283210215e+01 5.788016027e+00 5.788016027e+00 1.433695314e+01 1.433695314e+01 1.66 7.744148226e+00 7.744148226e+00 1.164642020e+01 1.164642020e+01 5.099695385e+00 5.099695385e+00 1.309099649e+01 1.309099649e+01 1.68 6.883366837e+00 6.883366837e+00 1.052147201e+01 1.052147201e+01 4.450696394e+00 4.450696394e+00 1.190526799e+01 1.190526799e+01 1.70 6.069852512e+00 6.069852512e+00 9.459768678e+00 9.459768678e+00 3.840206094e+00 3.840206094e+00 1.077710340e+01 1.077710340e+01 1.72 5.303105414e+00 5.303105414e+00 8.459352220e+00 8.459352220e+00 3.266605305e+00 3.266605305e+00 9.707795691e+00 9.707795691e+00 1.74 4.585056649e+00 4.585056649e+00 7.516500591e+00 7.516500591e+00 2.727850104e+00 2.727850104e+00 8.697044574e+00 8.697044574e+00 1.76 3.912038506e+00 3.912038506e+00 6.628647758e+00 6.628647758e+00 2.223082464e+00 2.223082464e+00 7.742379807e+00 7.742379807e+00 1.78 3.283212647e+00 3.283212647e+00 5.794299988e+00 5.794299988e+00 1.752750444e+00 1.752750444e+00 6.842239303e+00 6.842239303e+00 1.80 2.698283581e+00 2.698283581e+00 5.009606532e+00 5.009606532e+00 1.314936500e+00 1.314936500e+00 5.994561843e+00 5.994561843e+00 1.82 2.154095597e+00 2.154095597e+00 4.270289936e+00 4.270289936e+00 9.074675611e-01 9.074675611e-01 5.198338409e+00 5.198338409e+00 1.84 1.648089447e+00 1.648089447e+00 3.573679394e+00 3.573679394e+00 5.281944118e-01 5.281944118e-01 4.451416560e+00 4.451416560e+00 1.86 1.177849271e+00 1.177849271e+00 2.916538765e+00 2.916538765e+00 1.745059438e-01 1.745059438e-01 3.751656362e+00 3.751656362e+00 1.88 7.413376604e-01 7.413376604e-01 2.303739690e+00 2.303739690e+00 -1.527686712e-01 -1.527686712e-01 3.096491974e+00 3.096491974e+00 1.90 3.356891258e-01 3.356891258e-01 1.736043233e+00 1.736043233e+00 -4.532963247e-01 -4.532963247e-01 2.483482096e+00 2.483482096e+00 1.92 -4.212120638e-02 -4.212120638e-02 1.210100601e+00 1.210100601e+00 -7.288696564e-01 -7.288696564e-01 1.911546299e+00 1.911546299e+00 1.94 -3.913316409e-01 -3.913316409e-01 7.231571251e-01 7.231571251e-01 -9.808395803e-01 -9.808395803e-01 1.379513698e+00 1.379513698e+00 1.96 -7.132395502e-01 -7.132395502e-01 2.731041490e-01 2.731041490e-01 -1.209973357e+00 -1.209973357e+00 8.848734542e-01 8.848734542e-01 1.98 -1.010441887e+00 -1.010441887e+00 -1.418162835e-01 -1.418162835e-01 -1.416679746e+00 -1.416679746e+00 4.259212777e-01 4.259212777e-01 2.00 -1.285062995e+00 -1.285062995e+00 -5.235103166e-01 -5.235103166e-01 -1.601830818e+00 -1.601830818e+00 5.335440486e-04 5.335440461e-04 2.02 -1.538074106e+00 -1.538074106e+00 -8.744353617e-01 -8.744353617e-01 -1.767599581e+00 -1.767599581e+00 -3.935997596e-01 -3.935997596e-01 2.04 -1.770429142e+00 -1.770429142e+00 -1.196912569e+00 -1.196912569e+00 -1.915084984e+00 -1.915084984e+00 -7.591191302e-01 -7.591191302e-01 2.06 -1.982303888e+00 -1.982303888e+00 -1.493214534e+00 -1.493214534e+00 -2.045425263e+00 -2.045425263e+00 -1.097657779e+00 -1.097657779e+00 2.08 -2.175723585e+00 -2.175723585e+00 -1.765577921e+00 -1.765577921e+00 -2.160073548e+00 -2.160073548e+00 -1.408952143e+00 -1.408952143e+00 2.10 -2.352486051e+00 -2.352486051e+00 -2.016258267e+00 -2.016258267e+00 -2.260192152e+00 -2.260192152e+00 -1.694221941e+00 -1.694221941e+00 2.12 -2.514730351e+00 -2.514730351e+00 -2.247874439e+00 -2.247874439e+00 -2.347009025e+00 -2.347009025e+00 -1.955709416e+00 -1.955709416e+00 2.14 -2.660678890e+00 -2.660678890e+00 -2.458912749e+00 -2.458912749e+00 -2.419651866e+00 -2.419651866e+00 -2.194496744e+00 -2.194496744e+00 2.16 -2.790129636e+00 -2.790129636e+00 -2.649577924e+00 -2.649577924e+00 -2.479032048e+00 -2.479032048e+00 -2.411970983e+00 -2.411970983e+00 2.18 -2.904423797e+00 -2.904423797e+00 -2.821740103e+00 -2.821740103e+00 -2.528368574e+00 -2.528368574e+00 -2.609627946e+00 -2.609627946e+00 2.20 -3.004681322e+00 -3.004681322e+00 -2.977070012e+00 -2.977070012e+00 -2.568485265e+00 -2.568485265e+00 -2.788657520e+00 -2.788657520e+00 2.22 -3.091905748e+00 -3.091905748e+00 -3.117133555e+00 -3.117133555e+00 -2.600316218e+00 -2.600316218e+00 -2.950039619e+00 -2.950039619e+00 2.24 -3.166863350e+00 -3.166863350e+00 -3.243086667e+00 -3.243086667e+00 -2.624377937e+00 -2.624377937e+00 -3.094980262e+00 -3.094980262e+00 2.26 -3.229948268e+00 -3.229948268e+00 -3.355422351e+00 -3.355422351e+00 -2.640568426e+00 -2.640568426e+00 -3.224983308e+00 -3.224983308e+00 2.28 -3.281708713e+00 -3.281708713e+00 -3.454518957e+00 -3.454518957e+00 -2.649505667e+00 -2.649505667e+00 -3.341462488e+00 -3.341462488e+00 2.30 -3.322886279e+00 -3.322886279e+00 -3.540251993e+00 -3.540251993e+00 -2.650886115e+00 -2.650886115e+00 -3.445804330e+00 -3.445804330e+00 2.32 -3.354190301e+00 -3.354190301e+00 -3.613892157e+00 -3.613892157e+00 -2.645462214e+00 -2.645462214e+00 -3.539588369e+00 -3.539588369e+00 2.34 -3.376224716e+00 -3.376224716e+00 -3.676447030e+00 -3.676447030e+00 -2.633770097e+00 -2.633770097e+00 -3.623381888e+00 -3.623381888e+00 2.36 -3.389538599e+00 -3.389538599e+00 -3.728882634e+00 -3.728882634e+00 -2.616307380e+00 -2.616307380e+00 -3.696610791e+00 -3.696610791e+00 2.38 -3.394648452e+00 -3.394648452e+00 -3.772132656e+00 -3.772132656e+00 -2.593641424e+00 -2.593641424e+00 -3.759759107e+00 -3.759759107e+00 2.40 -3.392249806e+00 -3.392249806e+00 -3.807114102e+00 -3.807114102e+00 -2.567054733e+00 -2.567054733e+00 -3.813188707e+00 -3.813188707e+00 2.42 -3.382831528e+00 -3.382831528e+00 -3.834734306e+00 -3.834734306e+00 -2.537076298e+00 -2.537076298e+00 -3.857413083e+00 -3.857413083e+00 2.44 -3.366780261e+00 -3.366780261e+00 -3.855882997e+00 -3.855882997e+00 -2.504121590e+00 -2.504121590e+00 -3.892920398e+00 -3.892920398e+00 2.46 -3.344540560e+00 -3.344540560e+00 -3.870767639e+00 -3.870767639e+00 -2.468603802e+00 -2.468603802e+00 -3.919100113e+00 -3.919100113e+00 2.48 -3.318230891e+00 -3.318230891e+00 -3.880358777e+00 -3.880358777e+00 -2.430917859e+00 -2.430917859e+00 -3.936470349e+00 -3.936470349e+00 2.50 -3.288708515e+00 -3.288708515e+00 -3.884461713e+00 -3.884461713e+00 -2.391445587e+00 -2.391445587e+00 -3.945817021e+00 -3.945817021e+00 2.52 -3.256370240e+00 -3.256370240e+00 -3.883404657e+00 -3.883404657e+00 -2.350669150e+00 -2.350669150e+00 -3.948290001e+00 -3.948290001e+00 2.54 -3.221678004e+00 -3.221678004e+00 -3.876740764e+00 -3.876740764e+00 -2.308290188e+00 -2.308290188e+00 -3.944531736e+00 -3.944531736e+00 2.56 -3.185088227e+00 -3.185088227e+00 -3.863471953e+00 -3.863471953e+00 -2.263836334e+00 -2.263836334e+00 -3.934864771e+00 -3.934864771e+00 2.58 -3.146882114e+00 -3.146882114e+00 -3.843894345e+00 -3.843894345e+00 -2.217765687e+00 -2.217765687e+00 -3.919683341e+00 -3.919683341e+00 2.60 -3.106689978e+00 -3.106689978e+00 -3.818519241e+00 -3.818519241e+00 -2.170458579e+00 -2.170458579e+00 -3.899148024e+00 -3.899148024e+00 2.62 -3.064585902e+00 -3.064585902e+00 -3.787761000e+00 -3.787761000e+00 -2.122114907e+00 -2.122114907e+00 -3.873424542e+00 -3.873424542e+00 2.64 -3.019944007e+00 -3.019944007e+00 -3.752063732e+00 -3.752063732e+00 -2.072919629e+00 -2.072919629e+00 -3.842943007e+00 -3.842943007e+00 2.66 -2.973337697e+00 -2.973337697e+00 -3.711695326e+00 -3.711695326e+00 -2.023044270e+00 -2.023044270e+00 -3.808113785e+00 -3.808113785e+00 2.68 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