# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Terentyev-D-Bakaev-A-et-al--Fe-Cu-Ni-Mn # implementation = 2013--Bonny-G--Fe-Cu-Ni-Mn--LAMMPS--ipr1 # 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 2024-01-04 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 5.304286675e+02 5.304286675e+02 nan nan 0.78 nan nan nan nan 4.762661718e+02 4.762661718e+02 nan nan 0.80 nan nan nan nan 4.288187980e+02 4.288187980e+02 nan nan 0.82 nan nan nan nan 3.871931535e+02 3.871931535e+02 nan nan 0.84 nan nan nan nan 3.506725375e+02 3.506725375e+02 nan nan 0.86 5.699796040e+02 5.699796040e+02 nan nan 3.185911640e+02 3.185911640e+02 nan nan 0.88 5.182292889e+02 5.182292889e+02 nan nan 2.903584052e+02 2.903584052e+02 nan nan 0.90 4.718079434e+02 4.718079434e+02 nan nan 2.654528339e+02 2.654528339e+02 nan nan 0.92 4.300929077e+02 4.300929077e+02 nan nan 2.434253847e+02 2.434253847e+02 nan nan 0.94 3.925309953e+02 3.925309953e+02 nan nan 2.238361565e+02 2.238361565e+02 nan nan 0.96 3.586682037e+02 3.586682037e+02 nan nan 2.062957934e+02 2.062957934e+02 nan nan 0.98 3.281056076e+02 3.281056076e+02 4.901120772e+02 4.901120772e+02 1.904301352e+02 1.904301352e+02 5.390452962e+02 5.390452962e+02 1.00 3.004691886e+02 3.004691886e+02 4.502245547e+02 4.502245547e+02 1.759088782e+02 1.759088782e+02 4.942822600e+02 4.942822600e+02 1.02 2.754320655e+02 2.754320655e+02 4.135618794e+02 4.135618794e+02 1.625028158e+02 1.625028158e+02 4.535733930e+02 4.535733930e+02 1.04 2.527022606e+02 2.527022606e+02 3.798239902e+02 3.798239902e+02 1.500956614e+02 1.500956614e+02 4.164253836e+02 4.164253836e+02 1.06 2.319916823e+02 2.319916823e+02 3.487338129e+02 3.487338129e+02 1.385957797e+02 1.385957797e+02 3.824033548e+02 3.824033548e+02 1.08 2.130246944e+02 2.130246944e+02 3.200480970e+02 3.200480970e+02 1.279252227e+02 1.279252227e+02 3.510861924e+02 3.510861924e+02 1.10 1.955667649e+02 1.955667649e+02 2.935491635e+02 2.935491635e+02 1.180105653e+02 1.180105653e+02 3.221505483e+02 3.221505483e+02 1.12 1.794148650e+02 1.794148650e+02 2.690438001e+02 2.690438001e+02 1.087870969e+02 1.087870969e+02 2.953969811e+02 2.953969811e+02 1.14 1.644476965e+02 1.644476965e+02 2.463841843e+02 2.463841843e+02 1.002214200e+02 1.002214200e+02 2.706552869e+02 2.706552869e+02 1.16 1.505840344e+02 1.505840344e+02 2.254216734e+02 2.254216734e+02 9.226729605e+01 9.226729605e+01 2.477725212e+02 2.477725212e+02 1.18 1.377351535e+02 1.377351535e+02 2.060322750e+02 2.060322750e+02 8.488139932e+01 8.488139932e+01 2.266052611e+02 2.266052611e+02 1.20 1.258188894e+02 1.258188894e+02 1.881008144e+02 1.881008144e+02 7.802740574e+01 7.802740574e+01 2.070223652e+02 2.070223652e+02 1.22 1.147727836e+02 1.147727836e+02 1.715255852e+02 1.715255852e+02 7.167635801e+01 7.167635801e+01 1.889077844e+02 1.889077844e+02 1.24 1.045406194e+02 1.045406194e+02 1.562003593e+02 1.562003593e+02 6.579333399e+01 6.579333399e+01 1.721611832e+02 1.721611832e+02 1.26 9.506810693e+01 9.506810693e+01 1.420331847e+02 1.420331847e+02 6.003942020e+01 6.003942020e+01 1.566870487e+02 1.566870487e+02 1.28 8.630282409e+01 8.630282409e+01 1.289484755e+02 1.289484755e+02 5.458779545e+01 5.458779545e+01 1.423977682e+02 1.423977682e+02 1.30 7.820672128e+01 7.820672128e+01 1.168682503e+02 1.168682503e+02 4.950743043e+01 4.950743043e+01 1.292141881e+02 1.292141881e+02 1.32 7.074727276e+01 7.074727276e+01 1.057207710e+02 1.057207710e+02 4.477365285e+01 4.477365285e+01 1.170589546e+02 1.170589546e+02 1.34 6.388265639e+01 6.388265639e+01 9.544791566e+01 9.544791566e+01 4.036726643e+01 4.036726643e+01 1.058555973e+02 1.058555973e+02 1.36 5.757120304e+01 5.757120304e+01 8.599026725e+01 8.599026725e+01 3.627143988e+01 3.627143988e+01 9.554162292e+01 9.554162292e+01 1.38 5.177850678e+01 5.177850678e+01 7.729091881e+01 7.729091881e+01 3.246874797e+01 3.246874797e+01 8.606506495e+01 8.606506495e+01 1.40 4.647593715e+01 4.647593715e+01 6.930272151e+01 6.930272151e+01 2.894351015e+01 2.894351015e+01 7.737048167e+01 7.737048167e+01 1.42 4.163699058e+01 4.163699058e+01 6.198894840e+01 6.198894840e+01 2.568275077e+01 2.568275077e+01 6.940756230e+01 6.940756230e+01 1.44 3.713800772e+01 3.713800772e+01 5.530731713e+01 5.530731713e+01 2.267315310e+01 2.267315310e+01 6.213233919e+01 6.213233919e+01 1.46 3.278734843e+01 3.278734843e+01 4.921938472e+01 4.921938472e+01 1.990203679e+01 1.990203679e+01 5.549902687e+01 5.549902687e+01 1.48 2.880650314e+01 2.880650314e+01 4.368963920e+01 4.368963920e+01 1.735791720e+01 1.735791720e+01 4.946551199e+01 4.946551199e+01 1.50 2.517556501e+01 2.517556501e+01 3.868708278e+01 3.868708278e+01 1.503078221e+01 1.503078221e+01 4.399353354e+01 4.399353354e+01 1.52 2.186919760e+01 2.186919760e+01 3.417957644e+01 3.417957644e+01 1.290949386e+01 1.290949386e+01 3.904775566e+01 3.904775566e+01 1.54 1.886856659e+01 1.886856659e+01 3.013599883e+01 3.013599883e+01 1.098328566e+01 1.098328566e+01 3.459399407e+01 3.459399407e+01 1.56 1.615787965e+01 1.615787965e+01 2.652557483e+01 2.652557483e+01 9.241461401e+00 9.241461401e+00 3.060073756e+01 3.060073756e+01 1.58 1.372043028e+01 1.372043028e+01 2.320972060e+01 2.320972060e+01 7.674000485e+00 7.674000485e+00 2.703919823e+01 2.703919823e+01 1.60 1.153946704e+01 1.153946704e+01 2.004983742e+01 2.004983742e+01 6.269101353e+00 6.269101353e+00 2.387988788e+01 2.387988788e+01 1.62 9.597641773e+00 9.597641773e+00 1.722827925e+01 1.722827925e+01 5.015872730e+00 5.015872730e+00 2.092667055e+01 2.092667055e+01 1.64 7.878424699e+00 7.878424699e+00 1.472181362e+01 1.472181362e+01 3.904330924e+00 3.904330924e+00 1.815870059e+01 1.815870059e+01 1.66 6.365407502e+00 6.365407502e+00 1.250413027e+01 1.250413027e+01 2.924900008e+00 2.924900008e+00 1.570020452e+01 1.570020452e+01 1.68 5.042595160e+00 5.042595160e+00 1.054833019e+01 1.054833019e+01 2.068060282e+00 2.068060282e+00 1.352985008e+01 1.352985008e+01 1.70 3.894291387e+00 3.894291387e+00 8.833038462e+00 8.833038462e+00 1.324475039e+00 1.324475039e+00 1.162035116e+01 1.162035116e+01 1.72 2.906178838e+00 2.906178838e+00 7.340384716e+00 7.340384716e+00 6.867077348e-01 6.867077348e-01 9.945939447e+00 9.945939447e+00 1.74 2.063491700e+00 2.063491700e+00 6.050556160e+00 6.050556160e+00 1.460997979e-01 1.460997979e-01 8.484698201e+00 8.484698201e+00 1.76 1.351138522e+00 1.351138522e+00 4.942698977e+00 4.942698977e+00 -3.067910130e-01 -3.067910130e-01 7.214723345e+00 7.214723345e+00 1.78 7.540593326e-01 7.540593326e-01 3.995940017e+00 3.995940017e+00 -6.816264046e-01 -6.816264046e-01 6.114007772e+00 6.114007772e+00 1.80 2.574353306e-01 2.574353306e-01 3.189425337e+00 3.189425337e+00 -9.888056788e-01 -9.888056788e-01 5.162410526e+00 5.162410526e+00 1.82 -1.538287887e-01 -1.538287887e-01 2.502072998e+00 2.502072998e+00 -1.238149974e+00 -1.238149974e+00 4.340351303e+00 4.340351303e+00 1.84 -4.960958355e-01 -4.960958355e-01 1.913728045e+00 1.913728045e+00 -1.439217947e+00 -1.439217947e+00 3.626443013e+00 3.626443013e+00 1.86 -7.840093547e-01 -7.840093547e-01 1.404424579e+00 1.404424579e+00 -1.601689956e+00 -1.601689956e+00 2.998702016e+00 2.998702016e+00 1.88 -1.032044289e+00 -1.032044289e+00 9.562035607e-01 9.562035607e-01 -1.735479728e+00 -1.735479728e+00 2.436595305e+00 2.436595305e+00 1.90 -1.254757439e+00 -1.254757439e+00 5.496905502e-01 5.496905502e-01 -1.850725929e+00 -1.850725929e+00 1.920217630e+00 1.920217630e+00 1.92 -1.464378251e+00 -1.464378251e+00 1.675168744e-01 1.675168744e-01 -1.956107000e+00 -1.956107000e+00 1.433140396e+00 1.433140396e+00 1.94 -1.663583195e+00 -1.663583195e+00 -1.949470572e-01 -1.949470572e-01 -2.053844178e+00 -2.053844178e+00 9.717941011e-01 9.717941011e-01 1.96 -1.852602690e+00 -1.852602690e+00 -5.382174182e-01 -5.382174182e-01 -2.144226789e+00 -2.144226789e+00 5.363853576e-01 5.363853576e-01 1.98 -2.030299104e+00 -2.030299104e+00 -8.625836176e-01 -8.625836176e-01 -2.227309034e+00 -2.227309034e+00 1.265042661e-01 1.265042661e-01 2.00 -2.196280918e+00 -2.196280918e+00 -1.169519587e+00 -1.169519587e+00 -2.303051779e+00 -2.303051779e+00 -2.584519826e-01 -2.584519826e-01 2.02 -2.350775739e+00 -2.350775739e+00 -1.459008544e+00 -1.459008544e+00 -2.371353091e+00 -2.371353091e+00 -6.197195292e-01 -6.197195292e-01 2.04 -2.494161402e+00 -2.494161402e+00 -1.730818170e+00 -1.730818170e+00 -2.432050212e+00 -2.432050212e+00 -9.595820650e-01 -9.595820650e-01 2.06 -2.627361462e+00 -2.627361462e+00 -1.984863829e+00 -1.984863829e+00 -2.484971193e+00 -2.484971193e+00 -1.278718206e+00 -1.278718206e+00 2.08 -2.750628166e+00 -2.750628166e+00 -2.221246687e+00 -2.221246687e+00 -2.531484769e+00 -2.531484769e+00 -1.577383571e+00 -1.577383571e+00 2.10 -2.864023747e+00 -2.864023747e+00 -2.440053532e+00 -2.440053532e+00 -2.572038728e+00 -2.572038728e+00 -1.855655233e+00 -1.855655233e+00 2.12 -2.967549373e+00 -2.967549373e+00 -2.641626117e+00 -2.641626117e+00 -2.606673853e+00 -2.606673853e+00 -2.114021537e+00 -2.114021537e+00 2.14 -3.061220948e+00 -3.061220948e+00 -2.826363568e+00 -2.826363568e+00 -2.635558604e+00 -2.635558604e+00 -2.352857508e+00 -2.352857508e+00 2.16 -3.145258122e+00 -3.145258122e+00 -2.994596912e+00 -2.994596912e+00 -2.658856407e+00 -2.658856407e+00 -2.572529361e+00 -2.572529361e+00 2.18 -3.220013570e+00 -3.220013570e+00 -3.146631145e+00 -3.146631145e+00 -2.676719503e+00 -2.676719503e+00 -2.773413736e+00 -2.773413736e+00 2.20 -3.285679893e+00 -3.285679893e+00 -3.282756230e+00 -3.282756230e+00 -2.689259315e+00 -2.689259315e+00 -2.955866007e+00 -2.955866007e+00 2.22 -3.342337730e+00 -3.342337730e+00 -3.403460210e+00 -3.403460210e+00 -2.696491816e+00 -2.696491816e+00 -3.120219665e+00 -3.120219665e+00 2.24 -3.389998548e+00 -3.389998548e+00 -3.509629581e+00 -3.509629581e+00 -2.698457484e+00 -2.698457484e+00 -3.266868241e+00 -3.266868241e+00 2.26 -3.428587712e+00 -3.428587712e+00 -3.601696973e+00 -3.601696973e+00 -2.695249035e+00 -2.695249035e+00 -3.396430837e+00 -3.396430837e+00 2.28 -3.457947663e+00 -3.457947663e+00 -3.680104010e+00 -3.680104010e+00 -2.686998610e+00 -2.686998610e+00 -3.509827064e+00 -3.509827064e+00 2.30 -3.477875086e+00 -3.477875086e+00 -3.745320710e+00 -3.745320710e+00 -2.673876563e+00 -2.673876563e+00 -3.607596633e+00 -3.607596633e+00 2.32 -3.488361212e+00 -3.488361212e+00 -3.798150917e+00 -3.798150917e+00 -2.656239950e+00 -2.656239950e+00 -3.690586527e+00 -3.690586527e+00 2.34 -3.490212029e+00 -3.490212029e+00 -3.840330606e+00 -3.840330606e+00 -2.634924575e+00 -2.634924575e+00 -3.760443820e+00 -3.760443820e+00 2.36 -3.485281046e+00 -3.485281046e+00 -3.872849166e+00 -3.872849166e+00 -2.610398393e+00 -2.610398393e+00 -3.818222398e+00 -3.818222398e+00 2.38 -3.474482617e+00 -3.474482617e+00 -3.896464064e+00 -3.896464064e+00 -2.583013078e+00 -2.583013078e+00 -3.864762076e+00 -3.864762076e+00 2.40 -3.458282786e+00 -3.458282786e+00 -3.911860514e+00 -3.911860514e+00 -2.553088223e+00 -2.553088223e+00 -3.900852216e+00 -3.900852216e+00 2.42 -3.436839963e+00 -3.436839963e+00 -3.919322710e+00 -3.919322710e+00 -2.520907617e+00 -2.520907617e+00 -3.926975279e+00 -3.926975279e+00 2.44 -3.410470578e+00 -3.410470578e+00 -3.919256770e+00 -3.919256770e+00 -2.486740704e+00 -2.486740704e+00 -3.943770575e+00 -3.943770575e+00 2.46 -3.379614225e+00 -3.379614225e+00 -3.912153938e+00 -3.912153938e+00 -2.450846708e+00 -2.450846708e+00 -3.951946129e+00 -3.951946129e+00 2.48 -3.344708172e+00 -3.344708172e+00 -3.898463977e+00 -3.898463977e+00 -2.413476344e+00 -2.413476344e+00 -3.952155399e+00 -3.952155399e+00 2.50 -3.306114759e+00 -3.306114759e+00 -3.878587916e+00 -3.878587916e+00 -2.374874094e+00 -2.374874094e+00 -3.944999413e+00 -3.944999413e+00 2.52 -3.264195796e+00 -3.264195796e+00 -3.852912953e+00 -3.852912953e+00 -2.335187285e+00 -2.335187285e+00 -3.931030170e+00 -3.931030170e+00 2.54 -3.219331768e+00 -3.219331768e+00 -3.821827146e+00 -3.821827146e+00 -2.294508918e+00 -2.294508918e+00 -3.910751834e+00 -3.910751834e+00 2.56 -3.171911295e+00 -3.171911295e+00 -3.786856502e+00 -3.786856502e+00 -2.253016044e+00 -2.253016044e+00 -3.884615512e+00 -3.884615512e+00 2.58 -3.122325874e+00 -3.122325874e+00 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