# 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 = PtTa2Ti # 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 4.165675818e+02 4.165675818e+02 1.30 3.883650029e+02 3.883650029e+02 1.32 3.621598782e+02 3.621598782e+02 1.34 3.378050837e+02 3.378050837e+02 1.36 3.151573373e+02 3.151573373e+02 1.38 2.940762366e+02 2.940762366e+02 1.40 2.744266773e+02 2.744266773e+02 1.42 2.560831013e+02 2.560831013e+02 1.44 2.389332013e+02 2.389332013e+02 1.46 2.228801454e+02 2.228801454e+02 1.48 2.078431129e+02 2.078431129e+02 1.50 1.937556845e+02 1.937556845e+02 1.52 1.805619731e+02 1.805619731e+02 1.54 1.682114727e+02 1.682114727e+02 1.56 1.566545166e+02 1.566545166e+02 1.58 1.458400013e+02 1.458400013e+02 1.60 1.357156484e+02 1.357156484e+02 1.62 1.262298412e+02 1.262298412e+02 1.64 1.173338204e+02 1.173338204e+02 1.66 1.089834382e+02 1.089834382e+02 1.68 1.011400822e+02 1.011400822e+02 1.70 9.377059577e+01 9.377059577e+01 1.72 8.684622529e+01 8.684622529e+01 1.74 8.034091885e+01 8.034091885e+01 1.76 7.422958416e+01 7.422958416e+01 1.78 6.848696583e+01 6.848696583e+01 1.80 6.308747392e+01 6.308747392e+01 1.82 5.800575015e+01 5.800575015e+01 1.84 5.321746197e+01 5.321746197e+01 1.86 4.869995662e+01 4.869995662e+01 1.88 4.443270556e+01 4.443270556e+01 1.90 4.039762941e+01 4.039762941e+01 1.92 3.658288329e+01 3.658288329e+01 1.94 3.298157684e+01 3.298157684e+01 1.96 2.958324728e+01 2.958324728e+01 1.98 2.641029704e+01 2.641029704e+01 2.00 2.348742394e+01 2.348742394e+01 2.02 2.080080142e+01 2.080080142e+01 2.04 1.833602440e+01 1.833602440e+01 2.06 1.607800672e+01 1.607800672e+01 2.08 1.401122341e+01 1.401122341e+01 2.10 1.212018644e+01 1.212018644e+01 2.12 1.038994628e+01 1.038994628e+01 2.14 8.806476519e+00 8.806476519e+00 2.16 7.356902403e+00 7.356902403e+00 2.18 6.029596868e+00 6.029596868e+00 2.20 4.814179426e+00 4.814179426e+00 2.22 3.701439712e+00 3.701439712e+00 2.24 2.683200254e+00 2.683200254e+00 2.26 1.752137730e+00 1.752137730e+00 2.28 9.015934499e-01 9.015934499e-01 2.30 1.254081462e-01 1.254081462e-01 2.32 -5.821910245e-01 -5.821910245e-01 2.34 -1.226644846e+00 -1.226644846e+00 2.36 -1.813070676e+00 -1.813070676e+00 2.38 -2.346246409e+00 -2.346246409e+00 2.40 -2.830589467e+00 -2.830589467e+00 2.42 -3.270143850e+00 -3.270143850e+00 2.44 -3.668582137e+00 -3.668582137e+00 2.46 -4.029225478e+00 -4.029225478e+00 2.48 -4.355080230e+00 -4.355080230e+00 2.50 -4.648885236e+00 -4.648885236e+00 2.52 -4.913158968e+00 -4.913158968e+00 2.54 -5.150234464e+00 -5.150234464e+00 2.56 -5.362274503e+00 -5.362274503e+00 2.58 -5.551268586e+00 -5.551268586e+00 2.60 -5.719021623e+00 -5.719021623e+00 2.62 -5.867146668e+00 -5.867146668e+00 2.64 -5.997027489e+00 -5.997027489e+00 2.66 -6.109774970e+00 -6.109774970e+00 2.68 -6.206639233e+00 -6.206639233e+00 2.70 -6.288756473e+00 -6.288756473e+00 2.72 -6.357138214e+00 -6.357138214e+00 2.74 -6.412694350e+00 -6.412694350e+00 2.76 -6.456249539e+00 -6.456249539e+00 2.78 -6.488701463e+00 -6.488701463e+00 2.80 -6.511745508e+00 -6.511745508e+00 2.82 -6.525928965e+00 -6.525928965e+00 2.84 -6.531309123e+00 -6.531309123e+00 2.86 -6.527889248e+00 -6.527889248e+00 2.88 -6.515748901e+00 -6.515748901e+00 2.90 -6.495043679e+00 -6.495043679e+00 2.92 -6.466005387e+00 -6.466005387e+00 2.94 -6.428951575e+00 -6.428951575e+00 2.96 -6.384293997e+00 -6.384293997e+00 2.98 -6.332437513e+00 -6.332437513e+00 3.00 -6.273829019e+00 -6.273829019e+00 3.02 -6.208942785e+00 -6.208942785e+00 3.04 -6.138254488e+00 -6.138254488e+00 3.06 -6.062216603e+00 -6.062216603e+00 3.08 -5.981238755e+00 -5.981238755e+00 3.10 -5.895677099e+00 -5.895677099e+00 3.12 -5.805833316e+00 -5.805833316e+00 3.14 -5.711934183e+00 -5.711934183e+00 3.16 -5.614130282e+00 -5.614130282e+00 3.18 -5.512572464e+00 -5.512572464e+00 3.20 -5.407436849e+00 -5.407436849e+00 3.22 -5.298941388e+00 -5.298941388e+00 3.24 -5.187358116e+00 -5.187358116e+00 3.26 -5.073019490e+00 -5.073019490e+00 3.28 -4.956317829e+00 -4.956317829e+00 3.30 -4.837697487e+00 -4.837697487e+00 3.32 -4.717640244e+00 -4.717640244e+00 3.34 -4.596645228e+00 -4.596645228e+00 3.36 -4.475205551e+00 -4.475205551e+00 3.38 -4.353784368e+00 -4.353784368e+00 3.40 -4.232793169e+00 -4.232793169e+00 3.42 -4.112574773e+00 -4.112574773e+00 3.44 -3.993392523e+00 -3.993392523e+00 3.46 -3.875426452e+00 -3.875426452e+00 3.48 -3.758775878e+00 -3.758775878e+00 3.50 -3.643467311e+00 -3.643467311e+00 3.52 -3.529466035e+00 -3.529466035e+00 3.54 -3.416689692e+00 -3.416689692e+00 3.56 -3.305022459e+00 -3.305022459e+00 3.58 -3.194328854e+00 -3.194328854e+00 3.60 -3.084466800e+00 -3.084466800e+00 3.62 -2.975335792e+00 -2.975335792e+00 3.64 -2.866982918e+00 -2.866982918e+00 3.66 -2.759505883e+00 -2.759505883e+00 3.68 -2.653030784e+00 -2.653030784e+00 3.70 -2.547718945e+00 -2.547718945e+00 3.72 -2.443770501e+00 -2.443770501e+00 3.74 -2.341424127e+00 -2.341424127e+00 3.76 -2.240952557e+00 -2.240952557e+00 3.78 -2.142653946e+00 -2.142653946e+00 3.80 -2.046839643e+00 -2.046839643e+00 3.82 -1.953819395e+00 -1.953819395e+00 3.84 -1.863885426e+00 -1.863885426e+00 3.86 -1.777296974e+00 -1.777296974e+00 3.88 -1.694266892e+00 -1.694266892e+00 3.90 -1.614951574e+00 -1.614951574e+00 3.92 -1.539445039e+00 -1.539445039e+00 3.94 -1.467777564e+00 -1.467777564e+00 3.96 -1.399918348e+00 -1.399918348e+00 3.98 -1.335781917e+00 -1.335781917e+00 4.00 -1.275237039e+00 -1.275237039e+00 4.02 -1.218117250e+00 -1.218117250e+00 4.04 -1.164231962e+00 -1.164231962e+00 4.06 -1.113377306e+00 -1.113377306e+00 4.08 -1.065346026e+00 -1.065346026e+00 4.10 -1.019935822e+00 -1.019935822e+00 4.12 -9.769563551e-01 -9.769563551e-01 4.14 -9.362333334e-01 -9.362333334e-01 4.16 -8.976115117e-01 -8.976115117e-01 4.18 -8.609552051e-01 -8.609552051e-01 4.20 -8.261471418e-01 -8.261471418e-01 4.22 -7.930858966e-01 -7.930858966e-01 4.24 -7.616823723e-01 -7.616823723e-01 4.26 -7.318558634e-01 -7.318558634e-01 4.28 -7.035302324e-01 -7.035302324e-01 4.30 -6.766306450e-01 -6.766306450e-01 4.32 -6.510811683e-01 -6.510811683e-01 4.34 -6.268033583e-01 -6.268033583e-01 4.36 -6.037157985e-01 -6.037157985e-01 4.38 -5.817344212e-01 -5.817344212e-01 4.40 -5.607733777e-01 -5.607733777e-01 4.42 -5.407462095e-01 -5.407462095e-01 4.44 -5.215671039e-01 -5.215671039e-01 4.46 -5.031520793e-01 -5.031520793e-01 4.48 -4.854200039e-01 -4.854200039e-01 4.50 -4.682934180e-01 -4.682934180e-01 4.52 -4.516991652e-01 -4.516991652e-01 4.54 -4.355688800e-01 -4.355688800e-01 4.56 -4.198393849e-01 -4.198393849e-01 4.58 -4.044529515e-01 -4.044529515e-01 4.60 -3.893576879e-01 -3.893576879e-01 4.62 -3.745085224e-01 -3.745085224e-01 4.64 -3.598671697e-01 -3.598671697e-01 4.66 -3.454027532e-01 -3.454027532e-01 4.68 -3.310924948e-01 -3.310924948e-01 4.70 -3.169223779e-01 -3.169223779e-01 4.72 -3.028877144e-01 -3.028877144e-01 4.74 -2.889935206e-01 -2.889935206e-01 4.76 -2.752545967e-01 -2.752545967e-01 4.78 -2.616952057e-01 -2.616952057e-01 4.80 -2.483482275e-01 -2.483482275e-01 4.82 -2.352540093e-01 -2.352540093e-01 4.84 -2.224582520e-01 -2.224582520e-01 4.86 -2.100099423e-01 -2.100099423e-01 4.88 -1.979587564e-01 -1.979587564e-01 4.90 -1.863524291e-01 -1.863524291e-01 4.92 -1.752342525e-01 -1.752342525e-01 4.94 -1.646409127e-01 -1.646409127e-01 4.96 -1.546008418e-01 -1.546008418e-01 4.98 -1.451331800e-01 -1.451331800e-01 5.00 -1.362473824e-01 -1.362473824e-01 5.02 -1.279434335e-01 -1.279434335e-01 5.04 -1.202125714e-01 -1.202125714e-01 5.06 -1.130383893e-01 -1.130383893e-01 5.08 -1.063982914e-01 -1.063982914e-01 5.10 -1.002651292e-01 -1.002651292e-01 5.12 -9.460759932e-02 -9.460759932e-02 5.14 -8.939225878e-02 -8.939225878e-02 5.16 -8.458476913e-02 -8.458476913e-02 5.18 -8.015084468e-02 -8.015084468e-02 5.20 -7.605700001e-02 -7.605700001e-02 5.22 -7.227110715e-02 -7.227110715e-02 5.24 -6.876278218e-02 -6.876278218e-02 5.26 -6.550362645e-02 -6.550362645e-02 5.28 -6.246734894e-02 -6.246734894e-02 5.30 -5.962979548e-02 -5.962979548e-02 5.32 -5.696890860e-02 -5.696890860e-02 5.34 -5.446463840e-02 -5.446463840e-02 5.36 -5.209882241e-02 -5.209882241e-02 5.38 -4.985504825e-02 -4.985504825e-02 5.40 -4.771850897e-02 -4.771850897e-02 5.42 -4.567586456e-02 -4.567586456e-02 5.44 -4.371511256e-02 -4.371511256e-02 5.46 -4.182547382e-02 -4.182547382e-02 5.48 -3.999729716e-02 -3.999729716e-02 5.50 -3.822198524e-02 -3.822198524e-02 5.52 -3.649194283e-02 -3.649194283e-02 5.54 -3.480054740e-02 -3.480054740e-02 5.56 -3.314214116e-02 -3.314214116e-02 5.58 -3.151204344e-02 -3.151204344e-02 5.60 -2.990657534e-02 -2.990657534e-02 5.62 -2.832309448e-02 -2.832309448e-02 5.64 -2.676003176e-02 -2.676003176e-02 5.66 -2.521692077e-02 -2.521692077e-02 5.68 -2.369440986e-02 -2.369440986e-02 5.70 -2.219424617e-02 -2.219424617e-02 5.72 -2.071922188e-02 -2.071922188e-02 5.74 -1.927307504e-02 -1.927307504e-02 5.76 -1.786034083e-02 -1.786034083e-02 5.78 -1.648603536e-02 -1.648603536e-02 5.80 -1.515557606e-02 -1.515557606e-02 5.82 -1.387462599e-02 -1.387462599e-02 5.84 -1.264864970e-02 -1.264864970e-02 5.86 -1.148263960e-02 -1.148263960e-02 5.88 -1.038087188e-02 -1.038087188e-02 5.90 -9.346710073e-03 -9.346710073e-03 5.92 -8.382469599e-03 -8.382469599e-03 5.94 -7.489349886e-03 -7.489349886e-03 5.96 -6.667433773e-03 -6.667433773e-03 5.98 -5.915747393e-03 -5.915747393e-03 6.00 -5.232368997e-03 -5.232368997e-03