# 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 = CuSMgSSiS2 # 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 2024-11-27 r L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 5.320890630e+02 5.320890630e+02 1.00 4.914211430e+02 4.914211430e+02 1.02 4.532803895e+02 4.532803895e+02 1.04 4.174360188e+02 4.174360188e+02 1.06 3.839908154e+02 3.839908154e+02 1.08 3.529820200e+02 3.529820200e+02 1.10 3.243844592e+02 3.243844592e+02 1.12 2.981333949e+02 2.981333949e+02 1.14 2.741467498e+02 2.741467498e+02 1.16 2.523596588e+02 2.523596588e+02 1.18 2.328825943e+02 2.328825943e+02 1.20 2.160111575e+02 2.160111575e+02 1.22 1.977697139e+02 1.977697139e+02 1.24 1.811564409e+02 1.811564409e+02 1.26 1.660588585e+02 1.660588585e+02 1.28 1.523392397e+02 1.523392397e+02 1.30 1.398681649e+02 1.398681649e+02 1.32 1.285264509e+02 1.285264509e+02 1.34 1.182049100e+02 1.182049100e+02 1.36 1.088038723e+02 1.088038723e+02 1.38 1.002326662e+02 1.002326662e+02 1.40 9.240907907e+01 9.240907907e+01 1.42 8.525880093e+01 8.525880093e+01 1.44 7.871485589e+01 7.871485589e+01 1.46 7.271703501e+01 7.271703501e+01 1.48 6.721133691e+01 6.721133691e+01 1.50 6.214942482e+01 6.214942482e+01 1.52 5.748810803e+01 5.748810803e+01 1.54 5.318885022e+01 5.318885022e+01 1.56 4.921730910e+01 4.921730910e+01 1.58 4.554290914e+01 4.554290914e+01 1.60 4.213844684e+01 4.213844684e+01 1.62 3.897972957e+01 3.897972957e+01 1.64 3.604524126e+01 3.604524126e+01 1.66 3.331579811e+01 3.331579811e+01 1.68 3.077424470e+01 3.077424470e+01 1.70 2.840521647e+01 2.840521647e+01 1.72 2.619493228e+01 2.619493228e+01 1.74 2.413101148e+01 2.413101148e+01 1.76 2.220231251e+01 2.220231251e+01 1.78 2.039879097e+01 2.039879097e+01 1.80 1.871137488e+01 1.871137488e+01 1.82 1.713185510e+01 1.713185510e+01 1.84 1.565278903e+01 1.565278903e+01 1.86 1.426741625e+01 1.426741625e+01 1.88 1.296958424e+01 1.296958424e+01 1.90 1.175368334e+01 1.175368334e+01 1.92 1.061458938e+01 1.061458938e+01 1.94 9.547613302e+00 9.547613302e+00 1.96 8.548453916e+00 8.548453916e+00 1.98 7.613124580e+00 7.613124580e+00 2.00 6.737889225e+00 6.737889225e+00 2.02 5.919242059e+00 5.919242059e+00 2.04 5.153893056e+00 5.153893056e+00 2.06 4.438754491e+00 4.438754491e+00 2.08 3.770928394e+00 3.770928394e+00 2.10 3.147694855e+00 3.147694855e+00 2.12 2.566501107e+00 2.566501107e+00 2.14 2.024951299e+00 2.024951299e+00 2.16 1.520796914e+00 1.520796914e+00 2.18 1.051927692e+00 1.051927692e+00 2.20 6.163586358e-01 6.163586358e-01 2.22 2.122111724e-01 2.122111724e-01 2.24 -1.622955805e-01 -1.622955805e-01 2.26 -5.088497702e-01 -5.088497702e-01 2.28 -8.290514832e-01 -8.290514832e-01 2.30 -1.124417181e+00 -1.124417181e+00 2.32 -1.396383911e+00 -1.396383911e+00 2.34 -1.646313308e+00 -1.646313308e+00 2.36 -1.875495384e+00 -1.875495384e+00 2.38 -2.085152142e+00 -2.085152142e+00 2.40 -2.276440998e+00 -2.276440998e+00 2.42 -2.450458031e+00 -2.450458031e+00 2.44 -2.608241078e+00 -2.608241078e+00 2.46 -2.750772669e+00 -2.750772669e+00 2.48 -2.878982816e+00 -2.878982816e+00 2.50 -2.993751661e+00 -2.993751661e+00 2.52 -3.095912000e+00 -3.095912000e+00 2.54 -3.186251673e+00 -3.186251673e+00 2.56 -3.265515836e+00 -3.265515836e+00 2.58 -3.334409125e+00 -3.334409125e+00 2.60 -3.393597707e+00 -3.393597707e+00 2.62 -3.443711233e+00 -3.443711233e+00 2.64 -3.485344691e+00 -3.485344691e+00 2.66 -3.519060165e+00 -3.519060165e+00 2.68 -3.545388513e+00 -3.545388513e+00 2.70 -3.564830953e+00 -3.564830953e+00 2.72 -3.577860575e+00 -3.577860575e+00 2.74 -3.584923778e+00 -3.584923778e+00 2.76 -3.586441631e+00 -3.586441631e+00 2.78 -3.582811164e+00 -3.582811164e+00 2.80 -3.574406606e+00 -3.574406606e+00 2.82 -3.561580543e+00 -3.561580543e+00 2.84 -3.544665032e+00 -3.544665032e+00 2.86 -3.523972648e+00 -3.523972648e+00 2.88 -3.499797488e+00 -3.499797488e+00 2.90 -3.472416110e+00 -3.472416110e+00 2.92 -3.442089029e+00 -3.442089029e+00 2.94 -3.409074909e+00 -3.409074909e+00 2.96 -3.373649972e+00 -3.373649972e+00 2.98 -3.336101327e+00 -3.336101327e+00 3.00 -3.296703202e+00 -3.296703202e+00 3.02 -3.255666524e+00 -3.255666524e+00 3.04 -3.213045211e+00 -3.213045211e+00 3.06 -3.168581476e+00 -3.168581476e+00 3.08 -3.122216629e+00 -3.122216629e+00 3.10 -3.074620193e+00 -3.074620193e+00 3.12 -3.025931142e+00 -3.025931142e+00 3.14 -2.976273402e+00 -2.976273402e+00 3.16 -2.925761868e+00 -2.925761868e+00 3.18 -2.874502818e+00 -2.874502818e+00 3.20 -2.822594285e+00 -2.822594285e+00 3.22 -2.770126404e+00 -2.770126404e+00 3.24 -2.717181721e+00 -2.717181721e+00 3.26 -2.663835469e+00 -2.663835469e+00 3.28 -2.610155812e+00 -2.610155812e+00 3.30 -2.556204048e+00 -2.556204048e+00 3.32 -2.502034765e+00 -2.502034765e+00 3.34 -2.447695965e+00 -2.447695965e+00 3.36 -2.393229122e+00 -2.393229122e+00 3.38 -2.338669190e+00 -2.338669190e+00 3.40 -2.284044537e+00 -2.284044537e+00 3.42 -2.229376801e+00 -2.229376801e+00 3.44 -2.174680636e+00 -2.174680636e+00 3.46 -2.119963345e+00 -2.119963345e+00 3.48 -2.065224346e+00 -2.065224346e+00 3.50 -2.010454441e+00 -2.010454441e+00 3.52 -1.955634817e+00 -1.955634817e+00 3.54 -1.900735694e+00 -1.900735694e+00 3.56 -1.845714497e+00 -1.845714497e+00 3.58 -1.790513350e+00 -1.790513350e+00 3.60 -1.735055641e+00 -1.735055641e+00 3.62 -1.679241189e+00 -1.679241189e+00 3.64 -1.622939365e+00 -1.622939365e+00 3.66 -1.565979014e+00 -1.565979014e+00 3.68 -1.508133270e+00 -1.508133270e+00 3.70 -1.449095801e+00 -1.449095801e+00 3.72 -1.388441920e+00 -1.388441920e+00 3.74 -1.325561137e+00 -1.325561137e+00 3.76 -1.259531174e+00 -1.259531174e+00 3.78 -1.188857904e+00 -1.188857904e+00 3.80 -1.110856694e+00 -1.110856694e+00 3.82 -1.019814585e+00 -1.019814585e+00 3.84 -8.986570788e-01 -8.986570788e-01 3.86 -5.321910603e-01 -5.321910603e-01 3.88 -4.391344443e-01 -4.391344443e-01 3.90 -3.780658591e-01 -3.780658591e-01 3.92 -3.272999667e-01 -3.272999667e-01 3.94 -2.826500164e-01 -2.826500164e-01 3.96 -2.423491411e-01 -2.423491411e-01 3.98 -2.054362746e-01 -2.054362746e-01 4.00 -1.713107173e-01 -1.713107173e-01 4.02 -1.395618261e-01 -1.395618261e-01 4.04 -1.098906156e-01 -1.098906156e-01 4.06 -8.206894452e-02 -8.206894452e-02 4.08 -5.591630281e-02 -5.591630281e-02 4.10 -3.128569314e-02 -3.128569314e-02 4.12 -8.054788052e-03 -8.054788052e-03 4.14 1.386915156e-02 1.386915156e-02 4.16 3.451844754e-02 3.451844754e-02 4.18 5.384444128e-02 5.384444128e-02 4.20 7.171274435e-02 7.171274435e-02 4.22 8.791635692e-02 8.791635692e-02 4.24 1.022194849e-01 1.022194849e-01 4.26 1.144537665e-01 1.144537665e-01 4.28 1.246980995e-01 1.246980995e-01 4.30 1.335789758e-01 1.335789758e-01 4.32 1.427165656e-01 1.427165656e-01 4.34 1.544112712e-01 1.544112712e-01 4.36 1.661811873e-01 1.661811873e-01 4.38 1.773584879e-01 1.773584879e-01 4.40 1.879670310e-01 1.879670310e-01 4.42 1.980295118e-01 1.980295118e-01 4.44 2.075675563e-01 2.075675563e-01 4.46 2.166018023e-01 2.166018023e-01 4.48 2.251519719e-01 2.251519719e-01 4.50 2.332369343e-01 2.332369343e-01 4.52 2.408747627e-01 2.408747627e-01 4.54 2.480827842e-01 2.480827842e-01 4.56 2.548776252e-01 2.548776252e-01 4.58 2.612752520e-01 2.612752520e-01 4.60 2.672910079e-01 2.672910079e-01 4.62 2.729396460e-01 2.729396460e-01 4.64 2.782353603e-01 2.782353603e-01 4.66 2.831918134e-01 2.831918134e-01 4.68 2.878221620e-01 2.878221620e-01 4.70 2.921390808e-01 2.921390808e-01 4.72 2.961547841e-01 2.961547841e-01 4.74 2.998810464e-01 2.998810464e-01 4.76 3.033178774e-01 3.033178774e-01 4.78 3.062396990e-01 3.062396990e-01 4.80 3.078778402e-01 3.078778402e-01 4.82 3.068740088e-01 3.068740088e-01 4.84 3.013225852e-01 3.013225852e-01 4.86 2.889041208e-01 2.889041208e-01 4.88 2.671755257e-01 2.671755257e-01 4.90 2.340988222e-01 2.340988222e-01 4.92 1.889015256e-01 1.889015256e-01 4.94 1.333618361e-01 1.333618361e-01 4.96 7.358353751e-02 7.358353751e-02 4.98 2.219551972e-02 2.219551972e-02 5.00 -1.546206043e-22 -1.529217312e-22 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00