# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Wu-C-Lee-B-J-Su-X--Ni-Cr-Fe # implementation = 2017--Wu-C--Ni-Cr-Fe--LAMMPS--ipr1 # composition = CrFe # 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 5.409382884e+02 5.409382884e+02 nan nan 0.68 nan nan nan nan 5.048080502e+02 5.048080502e+02 nan nan 0.70 nan nan nan nan 4.709624527e+02 4.709624527e+02 nan nan 0.72 nan nan nan nan 4.392614370e+02 4.392614370e+02 nan nan 0.74 nan nan nan nan 4.095734425e+02 4.095734425e+02 nan nan 0.76 nan nan nan nan 3.817748946e+02 3.817748946e+02 nan nan 0.78 6.009148869e+02 6.009148869e+02 nan nan 3.557497111e+02 3.557497111e+02 nan nan 0.80 5.598956010e+02 5.598956010e+02 nan nan 3.313888338e+02 3.313888338e+02 nan nan 0.82 5.215242931e+02 5.215242931e+02 nan nan 3.085898125e+02 3.085898125e+02 nan nan 0.84 4.856363252e+02 4.856363252e+02 9.093666888e+02 9.093666888e+02 2.872563936e+02 2.872563936e+02 nan nan 0.86 4.520770174e+02 4.520770174e+02 8.463162805e+02 8.463162805e+02 2.672981296e+02 2.672981296e+02 8.940025374e+02 8.940025374e+02 0.88 4.207010559e+02 4.207010559e+02 7.874106633e+02 7.874106633e+02 2.486300229e+02 2.486300229e+02 8.339156524e+02 8.339156524e+02 0.90 3.913719349e+02 3.913719349e+02 7.323880314e+02 7.323880314e+02 2.311722061e+02 2.311722061e+02 7.776371002e+02 7.776371002e+02 0.92 3.639614416e+02 3.639614416e+02 6.810025650e+02 6.810025650e+02 2.148496384e+02 2.148496384e+02 7.249362017e+02 7.249362017e+02 0.94 3.383491462e+02 3.383491462e+02 6.330234828e+02 6.330234828e+02 1.995918027e+02 1.995918027e+02 6.755956864e+02 6.755956864e+02 0.96 3.144219436e+02 3.144219436e+02 5.882341492e+02 5.882341492e+02 1.853324375e+02 1.853324375e+02 6.294109524e+02 6.294109524e+02 0.98 2.920736424e+02 2.920736424e+02 5.464312330e+02 5.464312330e+02 1.720092985e+02 1.720092985e+02 5.861893861e+02 5.861893861e+02 1.00 2.712045505e+02 2.712045505e+02 5.074239150e+02 5.074239150e+02 1.595639197e+02 1.595639197e+02 5.457496818e+02 5.457496818e+02 1.02 2.517210878e+02 2.517210878e+02 4.710331415e+02 4.710331415e+02 1.479413884e+02 1.479413884e+02 5.079211976e+02 5.079211976e+02 1.04 2.335354171e+02 2.335354171e+02 4.370909213e+02 4.370909213e+02 1.370901204e+02 1.370901204e+02 4.725433586e+02 4.725433586e+02 1.06 2.165650919e+02 2.165650919e+02 4.054396628e+02 4.054396628e+02 1.269616591e+02 1.269616591e+02 4.394650870e+02 4.394650870e+02 1.08 2.007327498e+02 2.007327498e+02 3.759315511e+02 3.759315511e+02 1.175105007e+02 1.175105007e+02 4.085442598e+02 4.085442598e+02 1.10 1.859658064e+02 1.859658064e+02 3.484279599e+02 3.484279599e+02 1.086939168e+02 1.086939168e+02 3.796471951e+02 3.796471951e+02 1.12 1.721961386e+02 1.721961386e+02 3.227988991e+02 3.227988991e+02 1.004717694e+02 1.004717694e+02 3.526481311e+02 3.526481311e+02 1.14 1.593598170e+02 1.593598170e+02 2.989224936e+02 2.989224936e+02 9.280635612e+01 9.280635612e+01 3.274287764e+02 3.274287764e+02 1.16 1.473968548e+02 1.473968548e+02 2.766844933e+02 2.766844933e+02 8.566225993e+01 8.566225993e+01 3.038778847e+02 3.038778847e+02 1.18 1.362509667e+02 1.362509667e+02 2.559778121e+02 2.559778121e+02 7.900621847e+01 7.900621847e+01 2.818908539e+02 2.818908539e+02 1.20 1.258693521e+02 1.258693521e+02 2.367020928e+02 2.367020928e+02 7.280700378e+01 7.280700378e+01 2.613693305e+02 2.613693305e+02 1.22 1.162024911e+02 1.162024911e+02 2.187632988e+02 2.187632988e+02 6.703530122e+01 6.703530122e+01 2.422208549e+02 2.422208549e+02 1.24 1.072039311e+02 1.072039311e+02 2.020733297e+02 2.020733297e+02 6.166358523e+01 6.166358523e+01 2.243585229e+02 2.243585229e+02 1.26 9.883009271e+01 9.883009271e+01 1.865496589e+02 1.865496589e+02 5.666600663e+01 5.666600663e+01 2.077006535e+02 2.077006535e+02 1.28 9.104012844e+01 9.104012844e+01 1.721149935e+02 1.721149935e+02 5.201831458e+01 5.201831458e+01 1.921705296e+02 1.921705296e+02 1.30 8.379575926e+01 8.379575926e+01 1.586969534e+02 1.586969534e+02 4.769776230e+01 4.769776230e+01 1.776961105e+02 1.776961105e+02 1.32 7.706111723e+01 7.706111723e+01 1.462277707e+02 1.462277707e+02 4.368301875e+01 4.368301875e+01 1.642097567e+02 1.642097567e+02 1.34 7.080259832e+01 7.080259832e+01 1.346440056e+02 1.346440056e+02 3.995408838e+01 3.995408838e+01 1.516479693e+02 1.516479693e+02 1.36 6.498872942e+01 6.498872942e+01 1.238862804e+02 1.238862804e+02 3.649222038e+01 3.649222038e+01 1.399511460e+02 1.399511460e+02 1.38 5.959003001e+01 5.959003001e+01 1.138990284e+02 1.138990284e+02 3.327983134e+01 3.327983134e+01 1.290633649e+02 1.290633649e+02 1.40 5.457888624e+01 5.457888624e+01 1.046302587e+02 1.046302587e+02 3.030043516e+01 3.030043516e+01 1.189321676e+02 1.189321676e+02 1.42 4.992944149e+01 4.992944149e+01 9.603133402e+01 9.603133402e+01 2.753858049e+01 2.753858049e+01 1.095083375e+02 1.095083375e+02 1.44 4.561751442e+01 4.561751442e+01 8.805676315e+01 8.805676315e+01 2.497980577e+01 2.497980577e+01 1.007457408e+02 1.007457408e+02 1.46 4.162046847e+01 4.162046847e+01 8.066400461e+01 8.066400461e+01 2.261056112e+01 2.261056112e+01 9.260110711e+01 9.260110711e+01 1.48 3.791710304e+01 3.791710304e+01 7.381328295e+01 7.381328295e+01 2.041814408e+01 2.041814408e+01 8.503384134e+01 8.503384134e+01 1.50 3.448756604e+01 3.448756604e+01 6.746741578e+01 6.746741578e+01 1.839064964e+01 1.839064964e+01 7.800586700e+01 7.800586700e+01 1.52 3.131327201e+01 3.131327201e+01 6.159165135e+01 6.159165135e+01 1.651692307e+01 1.651692307e+01 7.148147835e+01 7.148147835e+01 1.54 2.837682469e+01 2.837682469e+01 5.615351592e+01 5.615351592e+01 1.478651546e+01 1.478651546e+01 6.542720078e+01 6.542720078e+01 1.56 2.566193791e+01 2.566193791e+01 5.112267037e+01 5.112267037e+01 1.318964167e+01 1.318964167e+01 5.981165867e+01 5.981165867e+01 1.58 2.315337150e+01 2.315337150e+01 4.647077563e+01 4.647077563e+01 1.171714077e+01 1.171714077e+01 5.460544563e+01 5.460544563e+01 1.60 2.083687286e+01 2.083687286e+01 4.217136615e+01 4.217136615e+01 1.036043864e+01 1.036043864e+01 4.978098760e+01 4.978098760e+01 1.62 1.869911599e+01 1.869911599e+01 3.819973119e+01 3.819973119e+01 9.111512755e+00 9.111512755e+00 4.531245630e+01 4.531245630e+01 1.64 1.672763535e+01 1.672763535e+01 3.453280331e+01 3.453280331e+01 7.962853193e+00 7.962853193e+00 4.117566161e+01 4.117566161e+01 1.66 1.491074762e+01 1.491074762e+01 3.114905375e+01 3.114905375e+01 6.907415233e+00 6.907415233e+00 3.734791955e+01 3.734791955e+01 1.68 1.323753604e+01 1.323753604e+01 2.802839415e+01 2.802839415e+01 5.938613289e+00 5.938613289e+00 3.380800452e+01 3.380800452e+01 1.70 1.169781200e+01 1.169781200e+01 2.515208440e+01 2.515208440e+01 5.050299410e+00 5.050299410e+00 3.053607276e+01 3.053607276e+01 1.72 1.028206811e+01 1.028206811e+01 2.250264607e+01 2.250264607e+01 4.236737121e+00 4.236737121e+00 2.751357568e+01 2.751357568e+01 1.74 8.981434202e+00 8.981434202e+00 2.006378129e+01 2.006378129e+01 3.492571601e+00 3.492571601e+00 2.472317864e+01 2.472317864e+01 1.76 7.787636164e+00 7.787636164e+00 1.782029656e+01 1.782029656e+01 2.812807173e+00 2.812807173e+00 2.214868455e+01 2.214868455e+01 1.78 6.692958557e+00 6.692958557e+00 1.575803135e+01 1.575803135e+01 2.192789237e+00 2.192789237e+00 1.977496225e+01 1.977496225e+01 1.80 5.690215593e+00 5.690215593e+00 1.386379110e+01 1.386379110e+01 1.628177511e+00 1.628177511e+00 1.758787922e+01 1.758787922e+01 1.82 4.772710391e+00 4.772710391e+00 1.212528438e+01 1.212528438e+01 1.114927758e+00 1.114927758e+00 1.557424268e+01 1.557424268e+01 1.84 3.934199071e+00 3.934199071e+00 1.053106407e+01 1.053106407e+01 6.492730879e-01 6.492730879e-01 1.372176161e+01 1.372176161e+01 1.86 3.168861503e+00 3.168861503e+00 9.070472064e+00 9.070472064e+00 2.277063934e-01 2.277063934e-01 1.201896893e+01 1.201896893e+01 1.88 2.471274784e+00 2.471274784e+00 7.733587580e+00 7.733587580e+00 -1.530355203e-01 -1.530355203e-01 1.045515922e+01 1.045515922e+01 1.90 1.836411612e+00 1.836411612e+00 6.511178653e+00 6.511178653e+00 -4.959713252e-01 -4.959713252e-01 9.020372250e+00 9.020372250e+00 1.92 1.259613191e+00 1.259613191e+00 5.394656700e+00 5.394656700e+00 -8.038916410e-01 -8.038916410e-01 7.705344068e+00 7.705344068e+00 1.94 7.365347810e-01 7.365347810e-01 4.376033954e+00 4.376033954e+00 -1.079393833e+00 -1.079393833e+00 6.501422383e+00 6.501422383e+00 1.96 2.631244140e-01 2.631244140e-01 3.447883591e+00 3.447883591e+00 -1.324894798e+00 -1.324894798e+00 5.400526804e+00 5.400526804e+00 1.98 -1.643953506e-01 -1.643953506e-01 2.603302403e+00 2.603302403e+00 -1.542641800e+00 -1.542641800e+00 4.395113766e+00 4.395113766e+00 2.00 -5.495446219e-01 -5.495446219e-01 1.835875817e+00 1.835875817e+00 -1.734722690e+00 -1.734722690e+00 3.478143427e+00 3.478143427e+00 2.02 -8.956023466e-01 -8.956023466e-01 1.139645182e+00 1.139645182e+00 -1.903075527e+00 -1.903075527e+00 2.643048485e+00 2.643048485e+00 2.04 -1.205621551e+00 -1.205621551e+00 5.090771173e-01 5.090771173e-01 -2.049497522e+00 -2.049497522e+00 1.883704772e+00 1.883704772e+00 2.06 -1.482443666e+00 -1.482443666e+00 -6.096514671e-02 -6.096514671e-02 -2.175341046e+00 -2.175341046e+00 1.194403566e+00 1.194403566e+00 2.08 -1.728712017e+00 -1.728712017e+00 -5.752486093e-01 -5.752486093e-01 -2.280059763e+00 -2.280059763e+00 5.698254923e-01 5.698254923e-01 2.10 -1.946884506e+00 -1.946884506e+00 -1.038195589e+00 -1.038195589e+00 -2.368842773e+00 -2.368842773e+00 5.010748359e-03 5.010748359e-03 2.12 -2.139245536e+00 -2.139245536e+00 -1.453907202e+00 -1.453907202e+00 -2.442787550e+00 -2.442787550e+00 -5.046859374e-01 -5.046859374e-01 2.14 -2.307917233e+00 -2.307917233e+00 -1.826185316e+00 -1.826185316e+00 -2.501927170e+00 -2.501927170e+00 -9.635925760e-01 -9.635925760e-01 2.16 -2.454869974e+00 -2.454869974e+00 -2.158553071e+00 -2.158553071e+00 -2.547376939e+00 -2.547376939e+00 -1.375729849e+00 -1.375729849e+00 2.18 -2.581941384e+00 -2.581941384e+00 -2.454274073e+00 -2.454274073e+00 -2.580168846e+00 -2.580168846e+00 -1.744843537e+00 -1.744843537e+00 2.20 -2.690873265e+00 -2.690873265e+00 -2.716370318e+00 -2.716370318e+00 -2.601276108e+00 -2.601276108e+00 -2.074460408e+00 -2.074460408e+00 2.22 -2.783284467e+00 -2.783284467e+00 -2.947638958e+00 -2.947638958e+00 -2.611595306e+00 -2.611595306e+00 -2.367858276e+00 -2.367858276e+00 2.24 -2.860668006e+00 -2.860668006e+00 -3.150667941e+00 -3.150667941e+00 -2.611945031e+00 -2.611945031e+00 -2.628067969e+00 -2.628067969e+00 2.26 -2.924399269e+00 -2.924399269e+00 -3.327850643e+00 -3.327850643e+00 -2.603072934e+00 -2.603072934e+00 -2.857890800e+00 -2.857890800e+00 2.28 -2.975645120e+00 -2.975645120e+00 -3.481399510e+00 -3.481399510e+00 -2.585662937e+00 -2.585662937e+00 -3.059914857e+00 -3.059914857e+00 2.30 -3.015220922e+00 -3.015220922e+00 -3.613358813e+00 -3.613358813e+00 -2.560342781e+00 -2.560342781e+00 -3.236530203e+00 -3.236530203e+00 2.32 -3.045007897e+00 -3.045007897e+00 -3.725616538e+00 -3.725616538e+00 -2.527692109e+00 -2.527692109e+00 -3.389943055e+00 -3.389943055e+00 2.34 -3.065870237e+00 -3.065870237e+00 -3.819915488e+00 -3.819915488e+00 -2.488251264e+00 -2.488251264e+00 -3.522188996e+00 -3.522188996e+00 2.36 -3.078484918e+00 -3.078484918e+00 -3.897863643e+00 -3.897863643e+00 -2.442531024e+00 -2.442531024e+00 -3.635145300e+00 -3.635145300e+00 2.38 -3.083685173e+00 -3.083685173e+00 -3.960943814e+00 -3.960943814e+00 -2.391023419e+00 -2.391023419e+00 -3.730542410e+00 -3.730542410e+00 2.40 -3.082235562e+00 -3.082235562e+00 -4.010522369e+00 -4.010522369e+00 -2.334162246e+00 -2.334162246e+00 -3.809974631e+00 -3.809974631e+00 2.42 -3.074837085e+00 -3.074837085e+00 -4.047844265e+00 -4.047844265e+00 -2.269940516e+00 -2.269940516e+00 -3.874906410e+00 -3.874906410e+00 2.44 -3.062131947e+00 -3.062131947e+00 -4.074031828e+00 -4.074031828e+00 -2.192162266e+00 -2.192162266e+00 -3.926657793e+00 -3.926657793e+00 2.46 -3.044707990e+00 -3.044707990e+00 -4.090243203e+00 -4.090243203e+00 -2.117921834e+00 -2.117921834e+00 -3.966433360e+00 -3.966433360e+00 2.48 -3.023102812e+00 -3.023102812e+00 -4.097443379e+00 -4.097443379e+00 -2.045179939e+00 -2.045179939e+00 -3.995344788e+00 -3.995344788e+00 2.50 -2.997805169e+00 -2.997805169e+00 -4.096504702e+00 -4.096504702e+00 -1.969996886e+00 -1.969996886e+00 -4.014414323e+00 -4.014414323e+00 2.52 -2.969229791e+00 -2.969229791e+00 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