# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2008--Hepburn-D-J-Ackland-G-J--Fe-C # implementation = 2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1 # composition = CFe # 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 1.582891242e+03 1.582891242e+03 nan nan 0.76 nan nan nan nan 1.406672438e+03 1.406672438e+03 nan nan 0.78 nan nan nan nan 1.207354602e+03 1.207354602e+03 nan nan 0.80 nan nan nan nan 1.064883765e+03 1.064883765e+03 nan nan 0.82 nan nan nan nan 9.363665665e+02 9.363665665e+02 nan nan 0.84 nan nan nan nan 8.201643489e+02 8.201643489e+02 nan nan 0.86 1.517921532e+03 1.517921532e+03 nan nan 7.149685080e+02 7.149685080e+02 nan nan 0.88 1.289641071e+03 1.289641071e+03 nan nan 6.197189050e+02 6.197189050e+02 nan nan 0.90 1.156605635e+03 1.156605635e+03 nan nan 5.337569940e+02 5.337569940e+02 nan nan 0.92 1.035585295e+03 1.035585295e+03 nan nan 4.567068526e+02 4.567068526e+02 nan nan 0.94 9.251046291e+02 9.251046291e+02 nan nan 3.881089811e+02 3.881089811e+02 nan nan 0.96 8.242502432e+02 8.242502432e+02 1.332159818e+03 1.332159818e+03 3.269604026e+02 3.269604026e+02 1.429916547e+03 1.429916547e+03 0.98 7.322170580e+02 7.322170580e+02 1.211899535e+03 1.211899535e+03 2.720899342e+02 2.720899342e+02 1.299444293e+03 1.299444293e+03 1.00 6.480530968e+02 6.480530968e+02 1.102244678e+03 1.102244678e+03 2.224393314e+02 2.224393314e+02 1.181381288e+03 1.181381288e+03 1.02 5.710766583e+02 5.710766583e+02 9.319408900e+02 9.319408900e+02 1.561792572e+02 1.561792572e+02 1.074208319e+03 1.074208319e+03 1.04 5.008425692e+02 5.008425692e+02 8.287002648e+02 8.287002648e+02 1.276903852e+02 1.276903852e+02 9.766487568e+02 9.766487568e+02 1.06 4.371846882e+02 4.371846882e+02 7.457724571e+02 7.457724571e+02 1.091352597e+02 1.091352597e+02 8.874266255e+02 8.874266255e+02 1.08 3.797913349e+02 3.797913349e+02 6.701801218e+02 6.701801218e+02 9.520603838e+01 9.520603838e+01 8.055933036e+02 8.055933036e+02 1.10 3.279046137e+02 3.279046137e+02 6.006801167e+02 6.006801167e+02 8.441280846e+01 8.441280846e+01 6.834336652e+02 6.834336652e+02 1.12 2.689445761e+02 2.689445761e+02 5.363642656e+02 5.363642656e+02 7.571947925e+01 7.571947925e+01 6.068171357e+02 6.068171357e+02 1.14 2.103091316e+02 2.103091316e+02 4.766006877e+02 4.766006877e+02 6.844119995e+01 6.844119995e+01 5.437271223e+02 5.437271223e+02 1.16 1.754364998e+02 1.754364998e+02 4.209164988e+02 4.209164988e+02 6.213852333e+01 6.213852333e+01 4.860014406e+02 4.860014406e+02 1.18 1.485868176e+02 1.485868176e+02 3.690148066e+02 3.690148066e+02 5.655946134e+01 5.655946134e+01 4.331122620e+02 4.331122620e+02 1.20 1.277481831e+02 1.277481831e+02 3.206680627e+02 3.206680627e+02 5.155847727e+01 5.155847727e+01 3.844211176e+02 3.844211176e+02 1.22 1.112968662e+02 1.112968662e+02 2.757608572e+02 2.757608572e+02 4.709685708e+01 4.709685708e+01 3.393828073e+02 3.393828073e+02 1.24 9.801718026e+01 9.801718026e+01 2.342780431e+02 2.342780431e+02 4.318856068e+01 4.318856068e+01 2.974646998e+02 2.974646998e+02 1.26 8.708344513e+01 8.708344513e+01 1.977806523e+02 1.977806523e+02 3.987819462e+01 3.987819462e+01 2.581819454e+02 2.581819454e+02 1.28 7.788588016e+01 7.788588016e+01 1.689502647e+02 1.689502647e+02 3.714723810e+01 3.714723810e+01 2.212814096e+02 2.212814096e+02 1.30 6.996865559e+01 6.996865559e+01 1.461280618e+02 1.461280618e+02 3.484683237e+01 3.484683237e+01 1.895170331e+02 1.895170331e+02 1.32 6.301520101e+01 6.301520101e+01 1.278371392e+02 1.278371392e+02 3.283206791e+01 3.283206791e+01 1.632319862e+02 1.632319862e+02 1.34 5.684430780e+01 5.684430780e+01 1.129452040e+02 1.129452040e+02 3.099031095e+01 3.099031095e+01 1.413666657e+02 1.413666657e+02 1.36 5.135311986e+01 5.135311986e+01 1.005932560e+02 1.005932560e+02 2.924027442e+01 2.924027442e+01 1.231567664e+02 1.231567664e+02 1.38 4.649580134e+01 4.649580134e+01 9.013940565e+01 9.013940565e+01 2.752481703e+01 2.752481703e+01 1.079938733e+02 1.079938733e+02 1.40 4.226781953e+01 4.226781953e+01 8.112114338e+01 8.112114338e+01 2.581185115e+01 2.581185115e+01 9.529689466e+01 9.529689466e+01 1.42 3.867527255e+01 3.867527255e+01 7.316227578e+01 7.316227578e+01 2.406520051e+01 2.406520051e+01 8.453418882e+01 8.453418882e+01 1.44 3.561067764e+01 3.561067764e+01 6.592762252e+01 6.592762252e+01 2.223493130e+01 2.223493130e+01 7.529584373e+01 7.529584373e+01 1.46 3.286592356e+01 3.286592356e+01 5.922583500e+01 5.922583500e+01 2.031874216e+01 2.031874216e+01 6.726821660e+01 6.726821660e+01 1.48 3.025912820e+01 3.025912820e+01 5.294280813e+01 5.294280813e+01 1.833352008e+01 1.833352008e+01 6.019319436e+01 6.019319436e+01 1.50 2.768009703e+01 2.768009703e+01 4.700475090e+01 4.700475090e+01 1.629868351e+01 1.629868351e+01 5.382779974e+01 5.382779974e+01 1.52 2.506686000e+01 2.506686000e+01 4.136979590e+01 4.136979590e+01 1.423687352e+01 1.423687352e+01 4.797786342e+01 4.797786342e+01 1.54 2.239753519e+01 2.239753519e+01 3.601651060e+01 3.601651060e+01 1.217353997e+01 1.217353997e+01 4.249003292e+01 4.249003292e+01 1.56 1.968965588e+01 1.968965588e+01 3.093951163e+01 3.093951163e+01 1.013581521e+01 1.013581521e+01 3.725675312e+01 3.725675312e+01 1.58 1.699179249e+01 1.699179249e+01 2.614816771e+01 2.614816771e+01 8.152298595e+00 8.152298595e+00 3.223823542e+01 3.223823542e+01 1.60 1.432815434e+01 1.432815434e+01 2.166824268e+01 2.166824268e+01 6.253809542e+00 6.253809542e+00 2.742866439e+01 2.742866439e+01 1.62 1.171696030e+01 1.171696030e+01 1.753836289e+01 1.753836289e+01 4.474366927e+00 4.474366927e+00 2.284800578e+01 2.284800578e+01 1.64 9.181788242e+00 9.181788242e+00 1.380778168e+01 1.380778168e+01 2.851045710e+00 2.851045710e+00 1.852870458e+01 1.852870458e+01 1.66 6.753284843e+00 6.753284843e+00 1.053136535e+01 1.053136535e+01 1.421064325e+00 1.421064325e+00 1.449851389e+01 1.449851389e+01 1.68 4.468769467e+00 4.468769467e+00 7.699884241e+00 7.699884241e+00 1.870804350e-01 1.870804350e-01 1.079361704e+01 1.079361704e+01 1.70 2.369828433e+00 2.369828433e+00 5.256991517e+00 5.256991517e+00 -8.738422039e-01 -8.738422039e-01 7.459475346e+00 7.459475346e+00 1.72 5.015387841e-01 5.015387841e-01 3.169365583e+00 3.169365583e+00 -1.774250170e+00 -1.774250170e+00 4.549588466e+00 4.549588466e+00 1.74 -1.089613587e+00 -1.089613587e+00 1.426089042e+00 1.426089042e+00 -2.516268401e+00 -2.516268401e+00 2.121857777e+00 2.121857777e+00 1.76 -2.392427525e+00 -2.392427525e+00 -1.082300616e-02 -1.082300616e-02 -3.116113273e+00 -3.116113273e+00 1.890041343e-01 1.890041343e-01 1.78 -3.427067757e+00 -3.427067757e+00 -1.201187838e+00 -1.201187838e+00 -3.601383374e+00 -3.601383374e+00 -1.275265415e+00 -1.275265415e+00 1.80 -3.787561029e+00 -3.787561029e+00 -2.191923932e+00 -2.191923932e+00 -2.984473978e+00 -2.984473978e+00 -2.313946654e+00 -2.313946654e+00 1.82 -3.769495462e+00 -3.769495462e+00 -1.995216745e+00 -1.995216745e+00 -3.284177403e+00 -3.284177403e+00 -2.008734901e+00 -2.008734901e+00 1.84 -4.133833810e+00 -4.133833810e+00 -2.629852264e+00 -2.629852264e+00 -3.500460931e+00 -3.500460931e+00 -2.469043026e+00 -2.469043026e+00 1.86 -4.346918902e+00 -4.346918902e+00 -3.105939908e+00 -3.105939908e+00 -3.640613809e+00 -3.640613809e+00 -2.766808947e+00 -2.766808947e+00 1.88 -4.461706705e+00 -4.461706705e+00 -3.465369359e+00 -3.465369359e+00 -3.726474001e+00 -3.726474001e+00 -2.973515136e+00 -2.973515136e+00 1.90 -4.522325924e+00 -4.522325924e+00 -3.744756475e+00 -3.744756475e+00 -3.777247368e+00 -3.777247368e+00 -3.144929925e+00 -3.144929925e+00 1.92 -4.550155401e+00 -4.550155401e+00 -3.956121676e+00 -3.956121676e+00 -3.799830716e+00 -3.799830716e+00 -3.302322525e+00 -3.302322525e+00 1.94 -4.264470118e+00 -4.264470118e+00 -3.756996484e+00 -3.756996484e+00 -3.551112791e+00 -3.551112791e+00 -3.120804836e+00 -3.120804836e+00 1.96 -3.859800504e+00 -3.859800504e+00 -3.375602505e+00 -3.375602505e+00 -3.153440013e+00 -3.153440013e+00 -2.792505212e+00 -2.792505212e+00 1.98 -3.825374995e+00 -3.825374995e+00 -3.403396014e+00 -3.403396014e+00 -3.082068505e+00 -3.082068505e+00 -2.867816365e+00 -2.867816365e+00 2.00 -3.798378396e+00 -3.798378396e+00 -3.413662112e+00 -3.413662112e+00 -3.011677722e+00 -3.011677722e+00 -2.926000216e+00 -2.926000216e+00 2.02 -3.759636682e+00 -3.759636682e+00 -3.396536652e+00 -3.396536652e+00 -2.931238566e+00 -2.931238566e+00 -2.955734211e+00 -2.955734211e+00 2.04 -3.702745253e+00 -3.702745253e+00 -3.358385725e+00 -3.358385725e+00 -2.844311470e+00 -2.844311470e+00 -2.961325633e+00 -2.961325633e+00 2.06 -3.628927945e+00 -3.628927945e+00 -3.304398337e+00 -3.304398337e+00 -2.753367877e+00 -2.753367877e+00 -2.947055745e+00 -2.947055745e+00 2.08 -3.541950977e+00 -3.541950977e+00 -3.239463396e+00 -3.239463396e+00 -2.660600569e+00 -2.660600569e+00 -2.917332756e+00 -2.917332756e+00 2.10 -3.445575637e+00 -3.445575637e+00 -3.168480960e+00 -3.168480960e+00 -2.568209066e+00 -2.568209066e+00 -2.876578554e+00 -2.876578554e+00 2.12 -3.343538959e+00 -3.343538959e+00 -3.096381844e+00 -3.096381844e+00 -2.478395805e+00 -2.478395805e+00 -2.829163159e+00 -2.829163159e+00 2.14 -3.239630071e+00 -3.239630071e+00 -3.027994755e+00 -3.027994755e+00 -2.393366081e+00 -2.393366081e+00 -2.779569473e+00 -2.779569473e+00 2.16 -3.138247093e+00 -3.138247093e+00 -2.968105777e+00 -2.968105777e+00 -2.315314614e+00 -2.315314614e+00 -2.733226534e+00 -2.733226534e+00 2.18 -3.043981935e+00 -3.043981935e+00 -2.921431103e+00 -2.921431103e+00 -2.246350569e+00 -2.246350569e+00 -2.695853565e+00 -2.695853565e+00 2.20 -2.961436896e+00 -2.961436896e+00 -2.892820480e+00 -2.892820480e+00 -2.188550966e+00 -2.188550966e+00 -2.673473406e+00 -2.673473406e+00 2.22 -2.895220011e+00 -2.895220011e+00 -2.887211986e+00 -2.887211986e+00 -2.143996852e+00 -2.143996852e+00 -2.672257490e+00 -2.672257490e+00 2.24 -2.849941583e+00 -2.849941583e+00 -2.909544928e+00 -2.909544928e+00 -2.114773556e+00 -2.114773556e+00 -2.698302150e+00 -2.698302150e+00 2.26 -2.829997519e+00 -2.829997519e+00 -2.964464352e+00 -2.964464352e+00 -2.102826464e+00 -2.102826464e+00 -2.756943358e+00 -2.756943358e+00 2.28 -2.834802035e+00 -2.834802035e+00 -3.049810260e+00 -3.049810260e+00 -2.106821869e+00 -2.106821869e+00 -2.846577779e+00 -2.846577779e+00 2.30 -2.858786105e+00 -2.858786105e+00 -3.156913374e+00 -3.156913374e+00 -2.122491866e+00 -2.122491866e+00 -2.958784182e+00 -2.958784182e+00 2.32 -2.896165334e+00 -2.896165334e+00 -3.277019429e+00 -3.277019429e+00 -2.145650101e+00 -2.145650101e+00 -3.084845097e+00 -3.084845097e+00 2.34 -2.941150867e+00 -2.941150867e+00 -3.401377178e+00 -3.401377178e+00 -2.172121169e+00 -2.172121169e+00 -3.216061482e+00 -3.216061482e+00 2.36 -2.987559752e+00 -2.987559752e+00 -3.521253052e+00 -3.521253052e+00 -2.197737685e+00 -2.197737685e+00 -3.343772332e+00 -3.343772332e+00 2.38 -3.028602334e+00 -3.028602334e+00 -3.627989257e+00 -3.627989257e+00 -2.218341613e+00 -2.218341613e+00 -3.459338622e+00 -3.459338622e+00 2.40 -3.057451938e+00 -3.057451938e+00 -3.712957508e+00 -3.712957508e+00 -2.229786398e+00 -2.229786398e+00 -3.554137143e+00 -3.554137143e+00 2.42 -3.067284271e+00 -3.067284271e+00 -3.767526879e+00 -3.767526879e+00 -2.227939983e+00 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