# 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 = PbTi2Zr # 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 3.881631520e+02 3.881631520e+02 1.30 3.620778468e+02 3.620778468e+02 1.32 3.378373475e+02 3.378373475e+02 1.34 3.152978000e+02 3.152978000e+02 1.36 2.943271129e+02 2.943271129e+02 1.38 2.748039293e+02 2.748039293e+02 1.40 2.566173177e+02 2.566173177e+02 1.42 2.396664027e+02 2.396664027e+02 1.44 2.238592648e+02 2.238592648e+02 1.46 2.091116525e+02 2.091116525e+02 1.48 1.953461009e+02 1.953461009e+02 1.50 1.824914606e+02 1.824914606e+02 1.52 1.704824405e+02 1.704824405e+02 1.54 1.592590900e+02 1.592590900e+02 1.56 1.487661343e+02 1.487661343e+02 1.58 1.389524618e+02 1.389524618e+02 1.60 1.297707954e+02 1.297707954e+02 1.62 1.211776001e+02 1.211776001e+02 1.64 1.131329938e+02 1.131329938e+02 1.66 1.056004930e+02 1.056004930e+02 1.68 9.854653755e+01 9.854653756e+01 1.70 9.193995299e+01 9.193995299e+01 1.72 8.575155327e+01 8.575155327e+01 1.74 7.995387632e+01 7.995387632e+01 1.76 7.452101658e+01 7.452101658e+01 1.78 6.942858490e+01 6.942858490e+01 1.80 6.465376493e+01 6.465376493e+01 1.82 6.017542179e+01 6.017542179e+01 1.84 5.597405257e+01 5.597405257e+01 1.86 5.203164547e+01 5.203164547e+01 1.88 4.833148178e+01 4.833148178e+01 1.90 4.485822149e+01 4.485822149e+01 1.92 4.159784536e+01 4.159784536e+01 1.94 3.853790945e+01 3.853790945e+01 1.96 3.567064337e+01 3.567064337e+01 1.98 3.298481989e+01 3.298481989e+01 2.00 3.046897533e+01 3.046897533e+01 2.02 2.811233615e+01 2.811233615e+01 2.04 2.590477072e+01 2.590477072e+01 2.06 2.383676370e+01 2.383676370e+01 2.08 2.189942173e+01 2.189942173e+01 2.10 2.008447249e+01 2.008447249e+01 2.12 1.838428364e+01 1.838428364e+01 2.14 1.679183376e+01 1.679183376e+01 2.16 1.530066500e+01 1.530066500e+01 2.18 1.390480357e+01 1.390480357e+01 2.20 1.259867030e+01 1.259867030e+01 2.22 1.137698751e+01 1.137698751e+01 2.24 1.023471788e+01 1.023471788e+01 2.26 9.167042309e+00 9.167042309e+00 2.28 8.169379297e+00 8.169379297e+00 2.30 7.237403491e+00 7.237403491e+00 2.32 6.367050904e+00 6.367050904e+00 2.34 5.554528137e+00 5.554528137e+00 2.36 4.796274406e+00 4.796274406e+00 2.38 4.088945163e+00 4.088945163e+00 2.40 3.429399465e+00 3.429399465e+00 2.42 2.814689199e+00 2.814689199e+00 2.44 2.242052219e+00 2.242052219e+00 2.46 1.708893069e+00 1.708893069e+00 2.48 1.212762747e+00 1.212762747e+00 2.50 7.513400446e-01 7.513400446e-01 2.52 3.224228512e-01 3.224228512e-01 2.54 -7.606768255e-02 -7.606768255e-02 2.56 -4.460746912e-01 -4.460746912e-01 2.58 -7.893943694e-01 -7.893943694e-01 2.60 -1.107674283e+00 -1.107674283e+00 2.62 -1.402421547e+00 -1.402421547e+00 2.64 -1.675030912e+00 -1.675030912e+00 2.66 -1.926791747e+00 -1.926791747e+00 2.68 -2.158918429e+00 -2.158918429e+00 2.70 -2.372571103e+00 -2.372571103e+00 2.72 -2.568901904e+00 -2.568901904e+00 2.74 -2.748915347e+00 -2.748915347e+00 2.76 -2.913559628e+00 -2.913559628e+00 2.78 -3.063744365e+00 -3.063744365e+00 2.80 -3.200342206e+00 -3.200342206e+00 2.82 -3.324176940e+00 -3.324176940e+00 2.84 -3.436029813e+00 -3.436029813e+00 2.86 -3.536639503e+00 -3.536639503e+00 2.88 -3.626671945e+00 -3.626671945e+00 2.90 -3.706720280e+00 -3.706720280e+00 2.92 -3.777289971e+00 -3.777289971e+00 2.94 -3.838797860e+00 -3.838797860e+00 2.96 -3.891673162e+00 -3.891673162e+00 2.98 -3.936355338e+00 -3.936355338e+00 3.00 -3.973293476e+00 -3.973293476e+00 3.02 -4.002945622e+00 -4.002945622e+00 3.04 -4.025775219e+00 -4.025775219e+00 3.06 -4.042249706e+00 -4.042249706e+00 3.08 -4.052803824e+00 -4.052803824e+00 3.10 -4.057742340e+00 -4.057742340e+00 3.12 -4.057329436e+00 -4.057329436e+00 3.14 -4.051838339e+00 -4.051838339e+00 3.16 -4.041532651e+00 -4.041532651e+00 3.18 -4.026675983e+00 -4.026675983e+00 3.20 -4.007530546e+00 -4.007530546e+00 3.22 -3.984359138e+00 -3.984359138e+00 3.24 -3.957426863e+00 -3.957426863e+00 3.26 -3.927002051e+00 -3.927002051e+00 3.28 -3.893355991e+00 -3.893355991e+00 3.30 -3.856761077e+00 -3.856761077e+00 3.32 -3.817487173e+00 -3.817487173e+00 3.34 -3.775796439e+00 -3.775796439e+00 3.36 -3.731937547e+00 -3.731937547e+00 3.38 -3.686140639e+00 -3.686140639e+00 3.40 -3.638613390e+00 -3.638613390e+00 3.42 -3.589544728e+00 -3.589544728e+00 3.44 -3.539101090e+00 -3.539101090e+00 3.46 -3.487435301e+00 -3.487435301e+00 3.48 -3.434690626e+00 -3.434690626e+00 3.50 -3.381005626e+00 -3.381005626e+00 3.52 -3.326517614e+00 -3.326517614e+00 3.54 -3.271364407e+00 -3.271364407e+00 3.56 -3.215709014e+00 -3.215709014e+00 3.58 -3.159679846e+00 -3.159679846e+00 3.60 -3.103377628e+00 -3.103377628e+00 3.62 -3.046897084e+00 -3.046897084e+00 3.64 -2.990323193e+00 -2.990323193e+00 3.66 -2.933729261e+00 -2.933729261e+00 3.68 -2.877177028e+00 -2.877177028e+00 3.70 -2.820718519e+00 -2.820718519e+00 3.72 -2.764398988e+00 -2.764398988e+00 3.74 -2.708258535e+00 -2.708258535e+00 3.76 -2.652330995e+00 -2.652330995e+00 3.78 -2.596653774e+00 -2.596653774e+00 3.80 -2.541271293e+00 -2.541271293e+00 3.82 -2.486235870e+00 -2.486235870e+00 3.84 -2.431607494e+00 -2.431607494e+00 3.86 -2.377452467e+00 -2.377452467e+00 3.88 -2.323840969e+00 -2.323840969e+00 3.90 -2.270843817e+00 -2.270843817e+00 3.92 -2.218527409e+00 -2.218527409e+00 3.94 -2.166956335e+00 -2.166956335e+00 3.96 -2.116181095e+00 -2.116181095e+00 3.98 -2.066243122e+00 -2.066243122e+00 4.00 -2.017172520e+00 -2.017172520e+00 4.02 -1.968988646e+00 -1.968988646e+00 4.04 -1.921701470e+00 -1.921701470e+00 4.06 -1.875313328e+00 -1.875313328e+00 4.08 -1.829820756e+00 -1.829820756e+00 4.10 -1.785210812e+00 -1.785210812e+00 4.12 -1.741484775e+00 -1.741484775e+00 4.14 -1.698623957e+00 -1.698623957e+00 4.16 -1.656615171e+00 -1.656615171e+00 4.18 -1.615444613e+00 -1.615444613e+00 4.20 -1.575098134e+00 -1.575098134e+00 4.22 -1.535561404e+00 -1.535561404e+00 4.24 -1.496820018e+00 -1.496820018e+00 4.26 -1.458859590e+00 -1.458859590e+00 4.28 -1.421665844e+00 -1.421665844e+00 4.30 -1.385224741e+00 -1.385224741e+00 4.32 -1.349522607e+00 -1.349522607e+00 4.34 -1.314546282e+00 -1.314546282e+00 4.36 -1.280283252e+00 -1.280283252e+00 4.38 -1.246721764e+00 -1.246721764e+00 4.40 -1.213850901e+00 -1.213850901e+00 4.42 -1.181660603e+00 -1.181660603e+00 4.44 -1.150141631e+00 -1.150141631e+00 4.46 -1.119285481e+00 -1.119285481e+00 4.48 -1.089084238e+00 -1.089084238e+00 4.50 -1.059530402e+00 -1.059530402e+00 4.52 -1.030616684e+00 -1.030616684e+00 4.54 -1.002335799e+00 -1.002335799e+00 4.56 -9.746802627e-01 -9.746802627e-01 4.58 -9.476422131e-01 -9.476422131e-01 4.60 -9.212132573e-01 -9.212132573e-01 4.62 -8.953843593e-01 -8.953843593e-01 4.64 -8.701457658e-01 -8.701457658e-01 4.66 -8.454869759e-01 -8.454869759e-01 4.68 -8.213967515e-01 -8.213967515e-01 4.70 -7.978631694e-01 -7.978631694e-01 4.72 -7.748737121e-01 -7.748737121e-01 4.74 -7.524153974e-01 -7.524153974e-01 4.76 -7.304749433e-01 -7.304749433e-01 4.78 -7.090389690e-01 -7.090389690e-01 4.80 -6.880904530e-01 -6.880904530e-01 4.82 -6.676247201e-01 -6.676247201e-01 4.84 -6.476250846e-01 -6.476250846e-01 4.86 -6.280803584e-01 -6.280803584e-01 4.88 -6.089806033e-01 -6.089806033e-01 4.90 -5.903173861e-01 -5.903173861e-01 4.92 -5.720839745e-01 -5.720839745e-01 4.94 -5.542754431e-01 -5.542754431e-01 4.96 -5.368886589e-01 -5.368886589e-01 4.98 -5.199221233e-01 -5.199221233e-01 5.00 -5.033756605e-01 -5.033756605e-01 5.02 -4.872499619e-01 -4.872499619e-01 5.04 -4.715460190e-01 -4.715460190e-01 5.06 -4.562644947e-01 -4.562644947e-01 5.08 -4.414051019e-01 -4.414051019e-01 5.10 -4.269660564e-01 -4.269660564e-01 5.12 -4.129436658e-01 -4.129436658e-01 5.14 -3.993320947e-01 -3.993320947e-01 5.16 -3.861233216e-01 -3.861233216e-01 5.18 -3.733072760e-01 -3.733072760e-01 5.20 -3.608721233e-01 -3.608721233e-01 5.22 -3.488046516e-01 -3.488046516e-01 5.24 -3.370907116e-01 -3.370907116e-01 5.26 -3.257156640e-01 -3.257156640e-01 5.28 -3.146647998e-01 -3.146647998e-01 5.30 -3.039237101e-01 -3.039237101e-01 5.32 -2.934785900e-01 -2.934785900e-01 5.34 -2.833164743e-01 -2.833164743e-01 5.36 -2.734254024e-01 -2.734254024e-01 5.38 -2.637945154e-01 -2.637945154e-01 5.40 -2.544140871e-01 -2.544140871e-01 5.42 -2.452754918e-01 -2.452754918e-01 5.44 -2.363711131e-01 -2.363711131e-01 5.46 -2.276941991e-01 -2.276941991e-01 5.48 -2.192386788e-01 -2.192386788e-01 5.50 -2.109989557e-01 -2.109989557e-01 5.52 -2.029697031e-01 -2.029697031e-01 5.54 -1.951456878e-01 -1.951456878e-01 5.56 -1.875216490e-01 -1.875216490e-01 5.58 -1.800922518e-01 -1.800922518e-01 5.60 -1.728521278e-01 -1.728521278e-01 5.62 -1.657960015e-01 -1.657960015e-01 5.64 -1.589188894e-01 -1.589188894e-01 5.66 -1.522163445e-01 -1.522163445e-01 5.68 -1.456847130e-01 -1.456847130e-01 5.70 -1.393213653e-01 -1.393213653e-01 5.72 -1.331248631e-01 -1.331248631e-01 5.74 -1.270950296e-01 -1.270950296e-01 5.76 -1.212329079e-01 -1.212329079e-01 5.78 -1.155405979e-01 -1.155405979e-01 5.80 -1.100209784e-01 -1.100209784e-01 5.82 -1.046773414e-01 -1.046773414e-01 5.84 -9.951296705e-02 -9.951296705e-02 5.86 -9.453068823e-02 -9.453068823e-02 5.88 -8.973248619e-02 -8.973248619e-02 5.90 -8.511915713e-02 -8.511915713e-02 5.92 -8.069004578e-02 -8.069004578e-02 5.94 -7.644262005e-02 -7.644262005e-02 5.96 -7.237296933e-02 -7.237296933e-02 5.98 -6.847639561e-02 -6.847639561e-02 6.00 -6.474686154e-02 -6.474686154e-02