# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = AgH2Pd # 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 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 1.356042281e+03 1.356042281e+03 1.06 1.242535523e+03 1.242535523e+03 1.08 1.138625015e+03 1.138625015e+03 1.10 1.041251155e+03 1.041251155e+03 1.12 9.498568366e+02 9.498568366e+02 1.14 8.648040245e+02 8.648040245e+02 1.16 7.833556233e+02 7.833556233e+02 1.18 7.055353940e+02 7.055353940e+02 1.20 6.339517105e+02 6.339517105e+02 1.22 5.691875385e+02 5.691875385e+02 1.24 5.088661495e+02 5.088661495e+02 1.26 4.512990977e+02 4.512990977e+02 1.28 3.975972720e+02 3.975972720e+02 1.30 3.486383319e+02 3.486383319e+02 1.32 3.034786560e+02 3.034786560e+02 1.34 2.613522913e+02 2.613522913e+02 1.36 2.214564018e+02 2.214564018e+02 1.38 1.839103803e+02 1.839103803e+02 1.40 1.491012363e+02 1.491012363e+02 1.42 1.170831640e+02 1.170831640e+02 1.44 8.728691822e+01 8.728691822e+01 1.46 5.960838583e+01 5.960838583e+01 1.48 3.384593287e+01 3.384593287e+01 1.50 2.135669378e+01 2.135669378e+01 1.52 1.817470886e+01 1.817470886e+01 1.54 1.659666780e+01 1.659666780e+01 1.56 1.524592218e+01 1.524592218e+01 1.58 1.398794174e+01 1.398794174e+01 1.60 1.279614679e+01 1.279614679e+01 1.62 1.166260759e+01 1.166260759e+01 1.64 1.058004301e+01 1.058004301e+01 1.66 9.549412314e+00 9.549412314e+00 1.68 8.580913521e+00 8.580913521e+00 1.70 7.666878024e+00 7.666878024e+00 1.72 6.796879973e+00 6.796879973e+00 1.74 5.979565512e+00 5.979565512e+00 1.76 5.223878989e+00 5.223878989e+00 1.78 4.533653661e+00 4.533653661e+00 1.80 3.899109567e+00 3.899109567e+00 1.82 3.305906466e+00 3.305906466e+00 1.84 2.752790087e+00 2.752790087e+00 1.86 2.241689996e+00 2.241689996e+00 1.88 1.777758863e+00 1.777758863e+00 1.90 1.351892842e+00 1.351892842e+00 1.92 9.581257182e-01 9.581257182e-01 1.94 5.889316417e-01 5.889316417e-01 1.96 2.399713227e-01 2.399713227e-01 1.98 -8.965198946e-02 -8.965198946e-02 2.00 -3.952733324e-01 -3.952733324e-01 2.02 -6.786485374e-01 -6.786485374e-01 2.04 -9.438616369e-01 -9.438616369e-01 2.06 -1.188222062e+00 -1.188222062e+00 2.08 -1.409302763e+00 -1.409302763e+00 2.10 -1.606194300e+00 -1.606194300e+00 2.12 -1.778667362e+00 -1.778667362e+00 2.14 -1.929548860e+00 -1.929548860e+00 2.16 -2.063320345e+00 -2.063320345e+00 2.18 -2.181294823e+00 -2.181294823e+00 2.20 -2.284674073e+00 -2.284674073e+00 2.22 -2.374517984e+00 -2.374517984e+00 2.24 -2.451972264e+00 -2.451972264e+00 2.26 -2.518166477e+00 -2.518166477e+00 2.28 -2.574217429e+00 -2.574217429e+00 2.30 -2.621325184e+00 -2.621325184e+00 2.32 -2.660818542e+00 -2.660818542e+00 2.34 -2.692063932e+00 -2.692063932e+00 2.36 -2.715540816e+00 -2.715540816e+00 2.38 -2.731723169e+00 -2.731723169e+00 2.40 -2.741029045e+00 -2.741029045e+00 2.42 -2.743827739e+00 -2.743827739e+00 2.44 -2.739291763e+00 -2.739291763e+00 2.46 -2.723342207e+00 -2.723342207e+00 2.48 -2.697801052e+00 -2.697801052e+00 2.50 -2.665503653e+00 -2.665503653e+00 2.52 -2.629230088e+00 -2.629230088e+00 2.54 -2.591111828e+00 -2.591111828e+00 2.56 -2.552347913e+00 -2.552347913e+00 2.58 -2.514007081e+00 -2.514007081e+00 2.60 -2.475300274e+00 -2.475300274e+00 2.62 -2.433660101e+00 -2.433660101e+00 2.64 -2.389582059e+00 -2.389582059e+00 2.66 -2.342277799e+00 -2.342277799e+00 2.68 -2.291318612e+00 -2.291318612e+00 2.70 -2.236954612e+00 -2.236954612e+00 2.72 -2.180167918e+00 -2.180167918e+00 2.74 -2.122405657e+00 -2.122405657e+00 2.76 -2.065138422e+00 -2.065138422e+00 2.78 -2.009580068e+00 -2.009580068e+00 2.80 -1.956341492e+00 -1.956341492e+00 2.82 -1.903863382e+00 -1.903863382e+00 2.84 -1.851717304e+00 -1.851717304e+00 2.86 -1.800079495e+00 -1.800079495e+00 2.88 -1.749109431e+00 -1.749109431e+00 2.90 -1.698951964e+00 -1.698951964e+00 2.92 -1.649738175e+00 -1.649738175e+00 2.94 -1.601584254e+00 -1.601584254e+00 2.96 -1.554588774e+00 -1.554588774e+00 2.98 -1.508829429e+00 -1.508829429e+00 3.00 -1.464360285e+00 -1.464360285e+00 3.02 -1.421187973e+00 -1.421187973e+00 3.04 -1.379298295e+00 -1.379298295e+00 3.06 -1.338678297e+00 -1.338678297e+00 3.08 -1.299296427e+00 -1.299296427e+00 3.10 -1.261018419e+00 -1.261018419e+00 3.12 -1.222921795e+00 -1.222921795e+00 3.14 -1.184975901e+00 -1.184975901e+00 3.16 -1.147517129e+00 -1.147517129e+00 3.18 -1.110951372e+00 -1.110951372e+00 3.20 -1.075717904e+00 -1.075717904e+00 3.22 -1.042262271e+00 -1.042262271e+00 3.24 -1.011025818e+00 -1.011025818e+00 3.26 -9.824589212e-01 -9.824589212e-01 3.28 -9.567457325e-01 -9.567457325e-01 3.30 -9.314095550e-01 -9.314095550e-01 3.32 -9.066317020e-01 -9.066317020e-01 3.34 -8.824050688e-01 -8.824050688e-01 3.36 -8.587309479e-01 -8.587309479e-01 3.38 -8.356139666e-01 -8.356139666e-01 3.40 -8.130603120e-01 -8.130603120e-01 3.42 -7.910751155e-01 -7.910751155e-01 3.44 -7.696595449e-01 -7.696595449e-01 3.46 -7.488084299e-01 -7.488084299e-01 3.48 -7.285091874e-01 -7.285091874e-01 3.50 -7.087423839e-01 -7.087423839e-01 3.52 -6.894836852e-01 -6.894836852e-01 3.54 -6.707064961e-01 -6.707064961e-01 3.56 -6.523845078e-01 -6.523845078e-01 3.58 -6.344936366e-01 -6.344936366e-01 3.60 -6.170131373e-01 -6.170131373e-01 3.62 -5.999259589e-01 -5.999259589e-01 3.64 -5.832176258e-01 -5.832176258e-01 3.66 -5.668183866e-01 -5.668183866e-01 3.68 -5.506893974e-01 -5.506893974e-01 3.70 -5.348316133e-01 -5.348316133e-01 3.72 -5.192460683e-01 -5.192460683e-01 3.74 -5.039334286e-01 -5.039334286e-01 3.76 -4.888939046e-01 -4.888939046e-01 3.78 -4.741271742e-01 -4.741271742e-01 3.80 -4.596323665e-01 -4.596323665e-01 3.82 -4.454080365e-01 -4.454080365e-01 3.84 -4.314522180e-01 -4.314522180e-01 3.86 -4.177624762e-01 -4.177624762e-01 3.88 -4.043360109e-01 -4.043360109e-01 3.90 -3.911697995e-01 -3.911697995e-01 3.92 -3.782607398e-01 -3.782607398e-01 3.94 -3.656058436e-01 -3.656058436e-01 3.96 -3.532024303e-01 -3.532024303e-01 3.98 -3.410483089e-01 -3.410483089e-01 4.00 -3.291419827e-01 -3.291419827e-01 4.02 -3.174828100e-01 -3.174828100e-01 4.04 -3.060711299e-01 -3.060711299e-01 4.06 -2.949083560e-01 -2.949083560e-01 4.08 -2.839970081e-01 -2.839970081e-01 4.10 -2.733406521e-01 -2.733406521e-01 4.12 -2.629437884e-01 -2.629437884e-01 4.14 -2.528116402e-01 -2.528116402e-01 4.16 -2.429498691e-01 -2.429498691e-01 4.18 -2.333641915e-01 -2.333641915e-01 4.20 -2.240599563e-01 -2.240599563e-01 4.22 -2.150416639e-01 -2.150416639e-01 4.24 -2.063124869e-01 -2.063124869e-01 4.26 -1.978737927e-01 -1.978737927e-01 4.28 -1.897247630e-01 -1.897247630e-01 4.30 -1.818621353e-01 -1.818621353e-01 4.32 -1.742801047e-01 -1.742801047e-01 4.34 -1.669705047e-01 -1.669705047e-01 4.36 -1.599232153e-01 -1.599232153e-01 4.38 -1.531082915e-01 -1.531082915e-01 4.40 -1.462774423e-01 -1.462774423e-01 4.42 -1.393903220e-01 -1.393903220e-01 4.44 -1.325034623e-01 -1.325034623e-01 4.46 -1.256867163e-01 -1.256867163e-01 4.48 -1.190198614e-01 -1.190198614e-01 4.50 -1.125889457e-01 -1.125889457e-01 4.52 -1.064822334e-01 -1.064822334e-01 4.54 -1.007854122e-01 -1.007854122e-01 4.56 -9.557509208e-02 -9.557509208e-02 4.58 -9.090991185e-02 -9.090991185e-02 4.60 -8.681721358e-02 -8.681721358e-02 4.62 -8.327379179e-02 -8.327379179e-02 4.64 -8.014870466e-02 -8.014870466e-02 4.66 -7.708121123e-02 -7.708121123e-02 4.68 -7.359088147e-02 -7.359088147e-02 4.70 -6.967630101e-02 -6.967630101e-02 4.72 -6.543658183e-02 -6.543658183e-02 4.74 -6.098274654e-02 -6.098274654e-02 4.76 -5.643185654e-02 -5.643185654e-02 4.78 -5.190152693e-02 -5.190152693e-02 4.80 -4.750467150e-02 -4.750467150e-02 4.82 -4.334503687e-02 -4.334503687e-02 4.84 -3.951317083e-02 -3.951317083e-02 4.86 -3.608233141e-02 -3.608233141e-02 4.88 -3.310693606e-02 -3.310693606e-02 4.90 -3.062129115e-02 -3.062129115e-02 4.92 -2.863923951e-02 -2.863923951e-02 4.94 -2.715445762e-02 -2.715445762e-02 4.96 -2.609235498e-02 -2.609235498e-02 4.98 -2.513104447e-02 -2.513104447e-02 5.00 -2.421836545e-02 -2.421836545e-02 5.02 -2.335304161e-02 -2.335304161e-02 5.04 -2.253356974e-02 -2.253356974e-02 5.06 -2.170399668e-02 -2.170399668e-02 5.08 -2.055026480e-02 -2.055026480e-02 5.10 -1.906409424e-02 -1.906409424e-02 5.12 -1.730575504e-02 -1.730575504e-02 5.14 -1.534633890e-02 -1.534633890e-02 5.16 -1.326157162e-02 -1.326157162e-02 5.18 -1.113043537e-02 -1.113043537e-02 5.20 -9.028917961e-03 -9.028917961e-03 5.22 -7.027080027e-03 -7.027080027e-03 5.24 -5.195343429e-03 -5.195343429e-03 5.26 -3.596725055e-03 -3.596725055e-03 5.28 -2.280150913e-03 -2.280150913e-03 5.30 -1.278912518e-03 -1.278912518e-03 5.32 -6.101194519e-04 -6.101194519e-04 5.34 -2.747877438e-04 -2.747877438e-04 5.36 -2.196295834e-04 -2.196295834e-04 5.38 -2.024552549e-04 -2.024552549e-04 5.40 -1.856996580e-04 -1.856996580e-04 5.42 -1.693071468e-04 -1.693071468e-04 5.44 -1.533267155e-04 -1.533267155e-04 5.46 -1.378210563e-04 -1.378210563e-04 5.48 -1.228652014e-04 -1.228652014e-04 5.50 -1.085439868e-04 -1.085439868e-04 5.52 -9.494824057e-05 -9.494824057e-05 5.54 -8.216976751e-05 -8.216976751e-05 5.56 -7.029540944e-05 -7.029540944e-05 5.58 -5.940068976e-05 -5.940068976e-05 5.60 -4.954371744e-05 -4.954371744e-05 5.62 -4.076010313e-05 -4.076010313e-05 5.64 -3.305957770e-05 -3.305957770e-05 5.66 -2.642476830e-05 -2.642476830e-05 5.68 -2.081228062e-05 -2.081228062e-05 5.70 -1.615588923e-05 -1.615588923e-05 5.72 -1.237132354e-05 -1.237132354e-05 5.74 -9.361975555e-06 -9.361975555e-06 5.76 -7.024818668e-06 -7.024818668e-06 5.78 -5.255913335e-06 -5.255913335e-06 5.80 -3.955058927e-06 -3.955058927e-06 5.82 -3.029349129e-06 -3.029349129e-06 5.84 -2.395579718e-06 -2.395579718e-06 5.86 -1.981597599e-06 -1.981597599e-06 5.88 -1.726761123e-06 -1.726761123e-06 5.90 -1.581727910e-06 -1.581727910e-06 5.92 -1.507778693e-06 -1.507778693e-06 5.94 -1.475856637e-06 -1.475856637e-06 5.96 -1.465473498e-06 -1.465473498e-06 5.98 -1.463560167e-06 -1.463560167e-06 6.00 -1.463525000e-06 -1.463525000e-06