# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Au2TiW # 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 2024-04-11 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 3.978248495e+02 3.978248495e+02 1.30 3.690696193e+02 3.690696193e+02 1.32 3.424310438e+02 3.424310438e+02 1.34 3.177396830e+02 3.177396830e+02 1.36 2.948438713e+02 2.948438713e+02 1.38 2.736072149e+02 2.736072149e+02 1.40 2.539063739e+02 2.539063739e+02 1.42 2.356281180e+02 2.356281180e+02 1.44 2.186664318e+02 2.186664318e+02 1.46 2.029207979e+02 2.029207979e+02 1.48 1.882960634e+02 1.882960634e+02 1.50 1.747034832e+02 1.747034832e+02 1.52 1.620619046e+02 1.620619046e+02 1.54 1.502981267e+02 1.502981267e+02 1.56 1.393461947e+02 1.393461947e+02 1.58 1.291460741e+02 1.291460741e+02 1.60 1.196423754e+02 1.196423754e+02 1.62 1.107835151e+02 1.107835151e+02 1.64 1.025212865e+02 1.025212865e+02 1.66 9.481069957e+01 9.481069957e+01 1.68 8.761006588e+01 8.761006588e+01 1.70 8.088129768e+01 8.088129768e+01 1.72 7.459020680e+01 7.459020680e+01 1.74 6.870655068e+01 6.870655068e+01 1.76 6.320377756e+01 6.320377756e+01 1.78 5.805857046e+01 5.805857046e+01 1.80 5.325024386e+01 5.325024386e+01 1.82 4.876002095e+01 4.876002095e+01 1.84 4.457045633e+01 4.457045633e+01 1.86 4.066507823e+01 4.066507823e+01 1.88 3.703295003e+01 3.703295003e+01 1.90 3.367672554e+01 3.367672554e+01 1.92 3.057873810e+01 3.057873810e+01 1.94 2.772012741e+01 2.772012741e+01 1.96 2.508293263e+01 2.508293263e+01 1.98 2.265008562e+01 2.265008562e+01 2.00 2.040542423e+01 2.040542423e+01 2.02 1.833376672e+01 1.833376672e+01 2.04 1.642100332e+01 1.642100332e+01 2.06 1.465413925e+01 1.465413925e+01 2.08 1.302127065e+01 1.302127065e+01 2.10 1.151152028e+01 1.151152028e+01 2.12 1.011496677e+01 1.011496677e+01 2.14 8.822584949e+00 8.822584949e+00 2.16 7.626196316e+00 7.626196316e+00 2.18 6.518420175e+00 6.518420175e+00 2.20 5.492615742e+00 5.492615742e+00 2.22 4.542812082e+00 4.542812082e+00 2.24 3.663632078e+00 3.663632078e+00 2.26 2.850219952e+00 2.850219952e+00 2.28 2.098177540e+00 2.098177540e+00 2.30 1.403507030e+00 1.403507030e+00 2.32 7.625529936e-01 7.625529936e-01 2.34 1.719427438e-01 1.719427438e-01 2.36 -3.714679716e-01 -3.714679716e-01 2.38 -8.706357968e-01 -8.706357968e-01 2.40 -1.328354077e+00 -1.328354077e+00 2.42 -1.747264855e+00 -1.747264855e+00 2.44 -2.129863478e+00 -2.129863478e+00 2.46 -2.478430434e+00 -2.478430434e+00 2.48 -2.795224385e+00 -2.795224385e+00 2.50 -3.082441740e+00 -3.082441740e+00 2.52 -3.342158438e+00 -3.342158438e+00 2.54 -3.576342735e+00 -3.576342735e+00 2.56 -3.786863395e+00 -3.786863395e+00 2.58 -3.975491892e+00 -3.975491892e+00 2.60 -4.143894980e+00 -4.143894980e+00 2.62 -4.293484362e+00 -4.293484362e+00 2.64 -4.425386353e+00 -4.425386353e+00 2.66 -4.540659935e+00 -4.540659935e+00 2.68 -4.640301720e+00 -4.640301720e+00 2.70 -4.725241185e+00 -4.725241185e+00 2.72 -4.796378006e+00 -4.796378006e+00 2.74 -4.854546558e+00 -4.854546558e+00 2.76 -4.900435919e+00 -4.900435919e+00 2.78 -4.934715003e+00 -4.934715003e+00 2.80 -4.958039263e+00 -4.958039263e+00 2.82 -4.971052476e+00 -4.971052476e+00 2.84 -4.974388088e+00 -4.974388088e+00 2.86 -4.968621760e+00 -4.968621760e+00 2.88 -4.954147308e+00 -4.954147308e+00 2.90 -4.931344845e+00 -4.931344845e+00 2.92 -4.900667595e+00 -4.900667595e+00 2.94 -4.862692193e+00 -4.862692193e+00 2.96 -4.817775573e+00 -4.817775573e+00 2.98 -4.766311311e+00 -4.766311311e+00 3.00 -4.708760040e+00 -4.708760040e+00 3.02 -4.645640651e+00 -4.645640651e+00 3.04 -4.577516444e+00 -4.577516444e+00 3.06 -4.504975829e+00 -4.504975829e+00 3.08 -4.428606575e+00 -4.428606575e+00 3.10 -4.348958119e+00 -4.348958119e+00 3.12 -4.266528078e+00 -4.266528078e+00 3.14 -4.181754581e+00 -4.181754581e+00 3.16 -4.095007081e+00 -4.095007081e+00 3.18 -4.006585332e+00 -4.006585332e+00 3.20 -3.916724907e+00 -3.916724907e+00 3.22 -3.825607363e+00 -3.825607363e+00 3.24 -3.733372994e+00 -3.733372994e+00 3.26 -3.640134521e+00 -3.640134521e+00 3.28 -3.545990627e+00 -3.545990627e+00 3.30 -3.451038654e+00 -3.451038654e+00 3.32 -3.355386038e+00 -3.355386038e+00 3.34 -3.259160167e+00 -3.259160167e+00 3.36 -3.162516313e+00 -3.162516313e+00 3.38 -3.065643261e+00 -3.065643261e+00 3.40 -2.968766199e+00 -2.968766199e+00 3.42 -2.872146633e+00 -2.872146633e+00 3.44 -2.776078899e+00 -2.776078899e+00 3.46 -2.680883662e+00 -2.680883662e+00 3.48 -2.586898486e+00 -2.586898486e+00 3.50 -2.494466212e+00 -2.494466212e+00 3.52 -2.403921957e+00 -2.403921957e+00 3.54 -2.315579749e+00 -2.315579749e+00 3.56 -2.229719894e+00 -2.229719894e+00 3.58 -2.146578166e+00 -2.146578166e+00 3.60 -2.066337826e+00 -2.066337826e+00 3.62 -1.989125221e+00 -1.989125221e+00 3.64 -1.915009264e+00 -1.915009264e+00 3.66 -1.844004609e+00 -1.844004609e+00 3.68 -1.776077821e+00 -1.776077821e+00 3.70 -1.711155521e+00 -1.711155521e+00 3.72 -1.649133389e+00 -1.649133389e+00 3.74 -1.589885068e+00 -1.589885068e+00 3.76 -1.533270227e+00 -1.533270227e+00 3.78 -1.479141410e+00 -1.479141410e+00 3.80 -1.427349492e+00 -1.427349492e+00 3.82 -1.377747804e+00 -1.377747804e+00 3.84 -1.330195059e+00 -1.330195059e+00 3.86 -1.284557282e+00 -1.284557282e+00 3.88 -1.240708951e+00 -1.240708951e+00 3.90 -1.198533520e+00 -1.198533520e+00 3.92 -1.157923469e+00 -1.157923469e+00 3.94 -1.118780185e+00 -1.118780185e+00 3.96 -1.081013314e+00 -1.081013314e+00 3.98 -1.044540334e+00 -1.044540334e+00 4.00 -1.009285883e+00 -1.009285883e+00 4.02 -9.751811535e-01 -9.751811535e-01 4.04 -9.421633173e-01 -9.421633173e-01 4.06 -9.101750507e-01 -9.101750507e-01 4.08 -8.791641620e-01 -8.791641620e-01 4.10 -8.490832775e-01 -8.490832775e-01 4.12 -8.198899866e-01 -8.198899866e-01 4.14 -7.915463898e-01 -7.915463898e-01 4.16 -7.640194591e-01 -7.640194591e-01 4.18 -7.372810479e-01 -7.372810479e-01 4.20 -7.113079560e-01 -7.113079560e-01 4.22 -6.860819031e-01 -6.860819031e-01 4.24 -6.615893370e-01 -6.615893370e-01 4.26 -6.378210181e-01 -6.378210181e-01 4.28 -6.147713386e-01 -6.147713386e-01 4.30 -5.924373724e-01 -5.924373724e-01 4.32 -5.708176948e-01 -5.708176948e-01 4.34 -5.499110571e-01 -5.499110571e-01 4.36 -5.297150318e-01 -5.297150318e-01 4.38 -5.102247673e-01 -5.102247673e-01 4.40 -4.914319745e-01 -4.914319745e-01 4.42 -4.733242433e-01 -4.733242433e-01 4.44 -4.558847335e-01 -4.558847335e-01 4.46 -4.390922346e-01 -4.390922346e-01 4.48 -4.229215417e-01 -4.229215417e-01 4.50 -4.073440648e-01 -4.073440648e-01 4.52 -3.923285761e-01 -3.923285761e-01 4.54 -3.778420064e-01 -3.778420064e-01 4.56 -3.638502167e-01 -3.638502167e-01 4.58 -3.503186994e-01 -3.503186994e-01 4.60 -3.372131816e-01 -3.372131816e-01 4.62 -3.245001294e-01 -3.245001294e-01 4.64 -3.121471625e-01 -3.121471625e-01 4.66 -3.001234020e-01 -3.001234020e-01 4.68 -2.883997759e-01 -2.883997759e-01 4.70 -2.769493072e-01 -2.769493072e-01 4.72 -2.657474081e-01 -2.657474081e-01 4.74 -2.547721938e-01 -2.547721938e-01 4.76 -2.440048276e-01 -2.440048276e-01 4.78 -2.334298931e-01 -2.334298931e-01 4.80 -2.230357426e-01 -2.230357426e-01 4.82 -2.128150561e-01 -2.128150561e-01 4.84 -2.027649121e-01 -2.027649121e-01 4.86 -1.928872413e-01 -1.928872413e-01 4.88 -1.831889059e-01 -1.831889059e-01 4.90 -1.736816442e-01 -1.736816442e-01 4.92 -1.643817834e-01 -1.643817834e-01 4.94 -1.553096875e-01 -1.553096875e-01 4.96 -1.464889280e-01 -1.464889280e-01 4.98 -1.379451942e-01 -1.379451942e-01 5.00 -1.297049931e-01 -1.297049931e-01 5.02 -1.217942205e-01 -1.217942205e-01 5.04 -1.142367096e-01 -1.142367096e-01 5.06 -1.070528759e-01 -1.070528759e-01 5.08 -1.002585735e-01 -1.002585735e-01 5.10 -9.386425694e-02 -9.386425694e-02 5.12 -8.787450780e-02 -8.787450780e-02 5.14 -8.228794526e-02 -8.228794526e-02 5.16 -7.709749645e-02 -7.709749645e-02 5.18 -7.229096509e-02 -7.229096509e-02 5.20 -6.785180008e-02 -6.785180008e-02 5.22 -6.375982542e-02 -6.375982542e-02 5.24 -5.999270226e-02 -5.999270226e-02 5.26 -5.652649473e-02 -5.652649473e-02 5.28 -5.333640262e-02 -5.333640262e-02 5.30 -5.039786880e-02 -5.039786880e-02 5.32 -4.768678947e-02 -4.768678947e-02 5.34 -4.517996096e-02 -4.517996096e-02 5.36 -4.285541291e-02 -4.285541291e-02 5.38 -4.069262014e-02 -4.069262014e-02 5.40 -3.867261698e-02 -3.867261698e-02 5.42 -3.677803735e-02 -3.677803735e-02 5.44 -3.499310196e-02 -3.499310196e-02 5.46 -3.330357106e-02 -3.330357106e-02 5.48 -3.169667791e-02 -3.169667791e-02 5.50 -3.016105503e-02 -3.016105503e-02 5.52 -2.868666213e-02 -2.868666213e-02 5.54 -2.726472209e-02 -2.726472209e-02 5.56 -2.588766827e-02 -2.588766827e-02 5.58 -2.454910503e-02 -2.454910503e-02 5.60 -2.324378056e-02 -2.324378056e-02 5.62 -2.196756889e-02 -2.196756889e-02 5.64 -2.071745648e-02 -2.071745648e-02 5.66 -1.949152690e-02 -1.949152690e-02 5.68 -1.828893611e-02 -1.828893611e-02 5.70 -1.710987016e-02 -1.710987016e-02 5.72 -1.595547770e-02 -1.595547770e-02 5.74 -1.482777124e-02 -1.482777124e-02 5.76 -1.372949101e-02 -1.372949101e-02 5.78 -1.266379685e-02 -1.266379685e-02 5.80 -1.163433071e-02 -1.163433071e-02 5.82 -1.064498125e-02 -1.064498125e-02 5.84 -9.699550985e-03 -9.699550985e-03 5.86 -8.801537663e-03 -8.801537663e-03 5.88 -7.953939666e-03 -7.953939666e-03 5.90 -7.159099033e-03 -7.159099033e-03 5.92 -6.418592124e-03 -6.418592124e-03 5.94 -5.733172832e-03 -5.733172832e-03 5.96 -5.102767900e-03 -5.102767900e-03 5.98 -4.526519037e-03 -4.526519037e-03 6.00 -4.002862918e-03 -4.002862918e-03