# 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 = Au2TaZr # 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 4.286808083e+02 4.286808083e+02 1.30 3.991209874e+02 3.991209874e+02 1.32 3.717008714e+02 3.717008714e+02 1.34 3.462531368e+02 3.462531368e+02 1.36 3.226195151e+02 3.226195151e+02 1.38 3.006524501e+02 3.006524501e+02 1.40 2.802166684e+02 2.802166684e+02 1.42 2.611898998e+02 2.611898998e+02 1.44 2.434625605e+02 2.434625605e+02 1.46 2.269361383e+02 2.269361383e+02 1.48 2.115211790e+02 2.115211790e+02 1.50 1.971363691e+02 1.971363691e+02 1.52 1.837085468e+02 1.837085468e+02 1.54 1.711720740e+02 1.711720740e+02 1.56 1.594670639e+02 1.594670639e+02 1.58 1.485371875e+02 1.485371875e+02 1.60 1.383284359e+02 1.383284359e+02 1.62 1.287891028e+02 1.287891028e+02 1.64 1.198704989e+02 1.198704989e+02 1.66 1.115275151e+02 1.115275151e+02 1.68 1.037188039e+02 1.037188039e+02 1.70 9.640656125e+01 9.640656125e+01 1.72 8.955612607e+01 8.955612607e+01 1.74 8.313556204e+01 8.313556204e+01 1.76 7.711533842e+01 7.711533842e+01 1.78 7.146807231e+01 7.146807231e+01 1.80 6.616831108e+01 6.616831108e+01 1.82 6.119230658e+01 6.119230658e+01 1.84 5.651797374e+01 5.651797374e+01 1.86 5.212492870e+01 5.212492870e+01 1.88 4.799449923e+01 4.799449923e+01 1.90 4.410967621e+01 4.410967621e+01 1.92 4.045538394e+01 4.045538394e+01 1.94 3.702155398e+01 3.702155398e+01 1.96 3.379896587e+01 3.379896587e+01 1.98 3.079405878e+01 3.079405878e+01 2.00 2.799848356e+01 2.799848356e+01 2.02 2.540025054e+01 2.540025054e+01 2.04 2.298773382e+01 2.298773382e+01 2.06 2.074951514e+01 2.074951514e+01 2.08 1.867435865e+01 1.867435865e+01 2.10 1.675130248e+01 1.675130248e+01 2.12 1.496976933e+01 1.496976933e+01 2.14 1.331968496e+01 1.331968496e+01 2.16 1.179154565e+01 1.179154565e+01 2.18 1.037644935e+01 1.037644935e+01 2.20 9.066114972e+00 9.066114972e+00 2.22 7.852874488e+00 7.852874488e+00 2.24 6.729655327e+00 6.729655327e+00 2.26 5.689950389e+00 5.689950389e+00 2.28 4.727773605e+00 4.727773605e+00 2.30 3.837619582e+00 3.837619582e+00 2.32 3.014416728e+00 3.014416728e+00 2.34 2.253462474e+00 2.253462474e+00 2.36 1.550393561e+00 1.550393561e+00 2.38 9.011536323e-01 9.011536323e-01 2.40 3.019767108e-01 3.019767108e-01 2.42 -2.506261714e-01 -2.506261714e-01 2.44 -7.598724339e-01 -7.598724339e-01 2.46 -1.228723432e+00 -1.228723432e+00 2.48 -1.659900094e+00 -1.659900094e+00 2.50 -2.055905259e+00 -2.055905259e+00 2.52 -2.419052964e+00 -2.419052964e+00 2.54 -2.751502906e+00 -2.751502906e+00 2.56 -3.055293993e+00 -3.055293993e+00 2.58 -3.332368865e+00 -3.332368865e+00 2.60 -3.584583822e+00 -3.584583822e+00 2.62 -3.813696448e+00 -3.813696448e+00 2.64 -4.021274218e+00 -4.021274218e+00 2.66 -4.208914333e+00 -4.208914333e+00 2.68 -4.378114244e+00 -4.378114244e+00 2.70 -4.530260365e+00 -4.530260365e+00 2.72 -4.666575701e+00 -4.666575701e+00 2.74 -4.788071126e+00 -4.788071126e+00 2.76 -4.895670088e+00 -4.895670088e+00 2.78 -4.990220376e+00 -4.990220376e+00 2.80 -5.072459957e+00 -5.072459957e+00 2.82 -5.142931389e+00 -5.142931389e+00 2.84 -5.202145466e+00 -5.202145466e+00 2.86 -5.250569374e+00 -5.250569374e+00 2.88 -5.288546097e+00 -5.288546097e+00 2.90 -5.316425043e+00 -5.316425043e+00 2.92 -5.334587629e+00 -5.334587629e+00 2.94 -5.343441334e+00 -5.343441334e+00 2.96 -5.343414288e+00 -5.343414288e+00 2.98 -5.334950082e+00 -5.334950082e+00 3.00 -5.318502609e+00 -5.318502609e+00 3.02 -5.294530906e+00 -5.294530906e+00 3.04 -5.263491418e+00 -5.263491418e+00 3.06 -5.225844127e+00 -5.225844127e+00 3.08 -5.182032691e+00 -5.182032691e+00 3.10 -5.132603248e+00 -5.132603248e+00 3.12 -5.077942876e+00 -5.077942876e+00 3.14 -5.018348527e+00 -5.018348527e+00 3.16 -4.954123772e+00 -4.954123772e+00 3.18 -4.885583187e+00 -4.885583187e+00 3.20 -4.813052062e+00 -4.813052062e+00 3.22 -4.736868688e+00 -4.736868688e+00 3.24 -4.657387431e+00 -4.657387431e+00 3.26 -4.574981720e+00 -4.574981720e+00 3.28 -4.490042056e+00 -4.490042056e+00 3.30 -4.402969265e+00 -4.402969265e+00 3.32 -4.314177731e+00 -4.314177731e+00 3.34 -4.224086868e+00 -4.224086868e+00 3.36 -4.133107218e+00 -4.133107218e+00 3.38 -4.041625354e+00 -4.041625354e+00 3.40 -3.949989019e+00 -3.949989019e+00 3.42 -3.858500706e+00 -3.858500706e+00 3.44 -3.767404867e+00 -3.767404867e+00 3.46 -3.676890961e+00 -3.676890961e+00 3.48 -3.587094470e+00 -3.587094470e+00 3.50 -3.498102067e+00 -3.498102067e+00 3.52 -3.409958635e+00 -3.409958635e+00 3.54 -3.322675199e+00 -3.322675199e+00 3.56 -3.236237100e+00 -3.236237100e+00 3.58 -3.150611979e+00 -3.150611979e+00 3.60 -3.065757317e+00 -3.065757317e+00 3.62 -2.981627456e+00 -2.981627456e+00 3.64 -2.898180063e+00 -2.898180063e+00 3.66 -2.815382053e+00 -2.815382053e+00 3.68 -2.733214966e+00 -2.733214966e+00 3.70 -2.651679713e+00 -2.651679713e+00 3.72 -2.570800554e+00 -2.570800554e+00 3.74 -2.490628102e+00 -2.490628102e+00 3.76 -2.411241066e+00 -2.411241066e+00 3.78 -2.332746429e+00 -2.332746429e+00 3.80 -2.255277767e+00 -2.255277767e+00 3.82 -2.178991510e+00 -2.178991510e+00 3.84 -2.104061081e+00 -2.104061081e+00 3.86 -2.030669110e+00 -2.030669110e+00 3.88 -1.958998219e+00 -1.958998219e+00 3.90 -1.889221153e+00 -1.889221153e+00 3.92 -1.821489432e+00 -1.821489432e+00 3.94 -1.755933053e+00 -1.755933053e+00 3.96 -1.692642421e+00 -1.692642421e+00 3.98 -1.631674094e+00 -1.631674094e+00 4.00 -1.573048431e+00 -1.573048431e+00 4.02 -1.516752097e+00 -1.516752097e+00 4.04 -1.462742452e+00 -1.462742452e+00 4.06 -1.410953082e+00 -1.410953082e+00 4.08 -1.361299754e+00 -1.361299754e+00 4.10 -1.313682258e+00 -1.313682258e+00 4.12 -1.268006317e+00 -1.268006317e+00 4.14 -1.224161963e+00 -1.224161963e+00 4.16 -1.182045715e+00 -1.182045715e+00 4.18 -1.141558612e+00 -1.141558612e+00 4.20 -1.102608362e+00 -1.102608362e+00 4.22 -1.065110761e+00 -1.065110761e+00 4.24 -1.028990437e+00 -1.028990437e+00 4.26 -9.941809697e-01 -9.941809697e-01 4.28 -9.606244506e-01 -9.606244506e-01 4.30 -9.282705611e-01 -9.282705611e-01 4.32 -8.970752659e-01 -8.970752659e-01 4.34 -8.669992606e-01 -8.669992606e-01 4.36 -8.380063241e-01 -8.380063241e-01 4.38 -8.100617387e-01 -8.100617387e-01 4.40 -7.831309219e-01 -7.831309219e-01 4.42 -7.571783808e-01 -7.571783808e-01 4.44 -7.321670469e-01 -7.321670469e-01 4.46 -7.080579949e-01 -7.080579949e-01 4.48 -6.848105007e-01 -6.848105007e-01 4.50 -6.623823623e-01 -6.623823623e-01 4.52 -6.407303902e-01 -6.407303902e-01 4.54 -6.198109807e-01 -6.198109807e-01 4.56 -5.995806975e-01 -5.995806975e-01 4.58 -5.799968120e-01 -5.799968120e-01 4.60 -5.610177723e-01 -5.610177723e-01 4.62 -5.426035954e-01 -5.426035954e-01 4.64 -5.247161873e-01 -5.247161873e-01 4.66 -5.073196076e-01 -5.073196076e-01 4.68 -4.903803006e-01 -4.903803006e-01 4.70 -4.738673110e-01 -4.738673110e-01 4.72 -4.577525029e-01 -4.577525029e-01 4.74 -4.420107930e-01 -4.420107930e-01 4.76 -4.266204006e-01 -4.266204006e-01 4.78 -4.115631120e-01 -4.115631120e-01 4.80 -3.968214187e-01 -3.968214187e-01 4.82 -3.823917783e-01 -3.823917783e-01 4.84 -3.682643743e-01 -3.682643743e-01 4.86 -3.544374843e-01 -3.544374843e-01 4.88 -3.409136662e-01 -3.409136662e-01 4.90 -3.276995367e-01 -3.276995367e-01 4.92 -3.148053476e-01 -3.148053476e-01 4.94 -3.022443475e-01 -3.022443475e-01 4.96 -2.900319372e-01 -2.900319372e-01 4.98 -2.781846534e-01 -2.781846534e-01 5.00 -2.667190383e-01 -2.667190383e-01 5.02 -2.556504738e-01 -2.556504738e-01 5.04 -2.449920712e-01 -2.449920712e-01 5.06 -2.347537037e-01 -2.347537037e-01 5.08 -2.249412595e-01 -2.249412595e-01 5.10 -2.155561687e-01 -2.155561687e-01 5.12 -2.065952259e-01 -2.065952259e-01 5.14 -1.980507040e-01 -1.980507040e-01 5.16 -1.899107256e-01 -1.899107256e-01 5.18 -1.821598376e-01 -1.821598376e-01 5.20 -1.747797108e-01 -1.747797108e-01 5.22 -1.677497611e-01 -1.677497611e-01 5.24 -1.610484480e-01 -1.610484480e-01 5.26 -1.546538027e-01 -1.546538027e-01 5.28 -1.485440521e-01 -1.485440521e-01 5.30 -1.426982740e-01 -1.426982740e-01 5.32 -1.370969422e-01 -1.370969422e-01 5.34 -1.317223535e-01 -1.317223535e-01 5.36 -1.265589325e-01 -1.265589325e-01 5.38 -1.215934138e-01 -1.215934138e-01 5.40 -1.168148979e-01 -1.168148979e-01 5.42 -1.122147892e-01 -1.122147892e-01 5.44 -1.077866190e-01 -1.077866190e-01 5.46 -1.035257647e-01 -1.035257647e-01 5.48 -9.942908397e-02 -9.942908397e-02 5.50 -9.549449391e-02 -9.549449391e-02 5.52 -9.172051784e-02 -9.172051784e-02 5.54 -8.810584156e-02 -8.810584156e-02 5.56 -8.464891352e-02 -8.464891352e-02 5.58 -8.134761653e-02 -8.134761653e-02 5.60 -7.819900366e-02 -7.819900366e-02 5.62 -7.519905582e-02 -7.519905582e-02 5.64 -7.234301737e-02 -7.234301737e-02 5.66 -6.962521150e-02 -6.962521150e-02 5.68 -6.703910772e-02 -6.703910772e-02 5.70 -6.457748982e-02 -6.457748982e-02 5.72 -6.223264493e-02 -6.223264493e-02 5.74 -5.999655436e-02 -5.999655436e-02 5.76 -5.786107136e-02 -5.786107136e-02 5.78 -5.581807598e-02 -5.581807598e-02 5.80 -5.385960177e-02 -5.385960177e-02 5.82 -5.197793337e-02 -5.197793337e-02 5.84 -5.016567650e-02 -5.016567650e-02 5.86 -4.841580411e-02 -4.841580411e-02 5.88 -4.672168321e-02 -4.672168321e-02 5.90 -4.507708752e-02 -4.507708752e-02 5.92 -4.347620079e-02 -4.347620079e-02 5.94 -4.191361514e-02 -4.191361514e-02 5.96 -4.038432855e-02 -4.038432855e-02 5.98 -3.888374449e-02 -3.888374449e-02 6.00 -3.740767639e-02 -3.740767639e-02