# 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 = PbTaTi2 # 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 3.877014941e+02 3.877014941e+02 1.30 3.612651399e+02 3.612651399e+02 1.32 3.367034471e+02 3.367034471e+02 1.34 3.138673568e+02 3.138673568e+02 1.36 2.926203172e+02 2.926203172e+02 1.38 2.728375479e+02 2.728375479e+02 1.40 2.544063855e+02 2.544063855e+02 1.42 2.372263344e+02 2.372263344e+02 1.44 2.212080336e+02 2.212080336e+02 1.46 2.062713409e+02 2.062713409e+02 1.48 1.923431409e+02 1.923431409e+02 1.50 1.793553295e+02 1.793553295e+02 1.52 1.672432401e+02 1.672432401e+02 1.54 1.559448293e+02 1.559448293e+02 1.56 1.454007312e+02 1.454007312e+02 1.58 1.355548516e+02 1.355548516e+02 1.60 1.263550175e+02 1.263550175e+02 1.62 1.177534423e+02 1.177534423e+02 1.64 1.097068632e+02 1.097068632e+02 1.66 1.021763223e+02 1.021763223e+02 1.68 9.512666956e+01 9.512666956e+01 1.70 8.852598981e+01 8.852598981e+01 1.72 8.234503109e+01 8.234503109e+01 1.74 7.655664124e+01 7.655664124e+01 1.76 7.113528215e+01 7.113528215e+01 1.78 6.605676398e+01 6.605676398e+01 1.80 6.129824144e+01 6.129824144e+01 1.82 5.683837731e+01 5.683837731e+01 1.84 5.265750361e+01 5.265750361e+01 1.86 4.873814874e+01 4.873814874e+01 1.88 4.506737710e+01 4.506737710e+01 1.90 4.163094375e+01 4.163094375e+01 1.92 3.841965310e+01 3.841965310e+01 1.94 3.542227344e+01 3.542227344e+01 1.96 3.262552475e+01 3.262552475e+01 1.98 3.001648171e+01 3.001648171e+01 2.00 2.758253149e+01 2.758253149e+01 2.02 2.531147295e+01 2.531147295e+01 2.04 2.319169478e+01 2.319169478e+01 2.06 2.121236197e+01 2.121236197e+01 2.08 1.936355584e+01 1.936355584e+01 2.10 1.763633551e+01 1.763633551e+01 2.12 1.602270934e+01 1.602270934e+01 2.14 1.451552628e+01 1.451552628e+01 2.16 1.310832569e+01 1.310832569e+01 2.18 1.179518398e+01 1.179518398e+01 2.20 1.057058003e+01 1.057058003e+01 2.22 9.429295355e+00 9.429295355e+00 2.24 8.366346445e+00 8.366346445e+00 2.26 7.376948857e+00 7.376948857e+00 2.28 6.456502853e+00 6.456502853e+00 2.30 5.600594444e+00 5.600594444e+00 2.32 4.804988774e+00 4.804988774e+00 2.34 4.065630838e+00 4.065630838e+00 2.36 3.378644301e+00 3.378644301e+00 2.38 2.740346723e+00 2.740346723e+00 2.40 2.147274593e+00 2.147274593e+00 2.42 1.596210181e+00 1.596210181e+00 2.44 1.084198410e+00 1.084198410e+00 2.46 6.085497795e-01 6.085497795e-01 2.48 1.668276521e-01 1.668276521e-01 2.50 -2.431750390e-01 -2.431750390e-01 2.52 -6.234636417e-01 -6.234636417e-01 2.54 -9.758689605e-01 -9.758689605e-01 2.56 -1.302070509e+00 -1.302070509e+00 2.58 -1.603539603e+00 -1.603539603e+00 2.60 -1.881728227e+00 -1.881728227e+00 2.62 -2.138062076e+00 -2.138062076e+00 2.64 -2.373869087e+00 -2.373869087e+00 2.66 -2.590392404e+00 -2.590392404e+00 2.68 -2.788804759e+00 -2.788804759e+00 2.70 -2.970216305e+00 -2.970216305e+00 2.72 -3.135679827e+00 -3.135679827e+00 2.74 -3.286186507e+00 -3.286186507e+00 2.76 -3.422565298e+00 -3.422565298e+00 2.78 -3.545530637e+00 -3.545530637e+00 2.80 -3.655780902e+00 -3.655780902e+00 2.82 -3.754001266e+00 -3.754001266e+00 2.84 -3.840939015e+00 -3.840939015e+00 2.86 -3.917191969e+00 -3.917191969e+00 2.88 -3.983298384e+00 -3.983298384e+00 2.90 -4.039794306e+00 -4.039794306e+00 2.92 -4.087211703e+00 -4.087211703e+00 2.94 -4.126077248e+00 -4.126077248e+00 2.96 -4.156912202e+00 -4.156912202e+00 2.98 -4.180233459e+00 -4.180233459e+00 3.00 -4.196551593e+00 -4.196551593e+00 3.02 -4.206282739e+00 -4.206282739e+00 3.04 -4.209754329e+00 -4.209754329e+00 3.06 -4.207312713e+00 -4.207312713e+00 3.08 -4.199307699e+00 -4.199307699e+00 3.10 -4.186079568e+00 -4.186079568e+00 3.12 -4.167945063e+00 -4.167945063e+00 3.14 -4.145192861e+00 -4.145192861e+00 3.16 -4.118079638e+00 -4.118079638e+00 3.18 -4.086836417e+00 -4.086836417e+00 3.20 -4.051674239e+00 -4.051674239e+00 3.22 -4.012790905e+00 -4.012790905e+00 3.24 -3.970377006e+00 -3.970377006e+00 3.26 -3.924620759e+00 -3.924620759e+00 3.28 -3.875711613e+00 -3.875711613e+00 3.30 -3.823842658e+00 -3.823842658e+00 3.32 -3.769211831e+00 -3.769211831e+00 3.34 -3.712021858e+00 -3.712021858e+00 3.36 -3.652478938e+00 -3.652478938e+00 3.38 -3.590828844e+00 -3.590828844e+00 3.40 -3.527270335e+00 -3.527270335e+00 3.42 -3.461933426e+00 -3.461933426e+00 3.44 -3.394965232e+00 -3.394965232e+00 3.46 -3.326523926e+00 -3.326523926e+00 3.48 -3.256772888e+00 -3.256772888e+00 3.50 -3.185875538e+00 -3.185875538e+00 3.52 -3.113981238e+00 -3.113981238e+00 3.54 -3.041229958e+00 -3.041229958e+00 3.56 -2.967761870e+00 -2.967761870e+00 3.58 -2.893713924e+00 -2.893713924e+00 3.60 -2.819216985e+00 -2.819216985e+00 3.62 -2.744394339e+00 -2.744394339e+00 3.64 -2.669362124e+00 -2.669362124e+00 3.66 -2.594231876e+00 -2.594231876e+00 3.68 -2.519114921e+00 -2.519114921e+00 3.70 -2.444127845e+00 -2.444127845e+00 3.72 -2.369397949e+00 -2.369397949e+00 3.74 -2.295067648e+00 -2.295067648e+00 3.76 -2.221296937e+00 -2.221296937e+00 3.78 -2.148263429e+00 -2.148263429e+00 3.80 -2.076159853e+00 -2.076159853e+00 3.82 -2.005189244e+00 -2.005189244e+00 3.84 -1.935558349e+00 -1.935558349e+00 3.86 -1.867469947e+00 -1.867469947e+00 3.88 -1.801114870e+00 -1.801114870e+00 3.90 -1.736664500e+00 -1.736664500e+00 3.92 -1.674263948e+00 -1.674263948e+00 3.94 -1.614029434e+00 -1.614029434e+00 3.96 -1.556042326e+00 -1.556042326e+00 3.98 -1.500350699e+00 -1.500350699e+00 4.00 -1.446969866e+00 -1.446969866e+00 4.02 -1.395885031e+00 -1.395885031e+00 4.04 -1.347055065e+00 -1.347055065e+00 4.06 -1.300416945e+00 -1.300416945e+00 4.08 -1.255890459e+00 -1.255890459e+00 4.10 -1.213381509e+00 -1.213381509e+00 4.12 -1.172791813e+00 -1.172791813e+00 4.14 -1.134014084e+00 -1.134014084e+00 4.16 -1.096941181e+00 -1.096941181e+00 4.18 -1.061467031e+00 -1.061467031e+00 4.20 -1.027488567e+00 -1.027488567e+00 4.22 -9.949071380e-01 -9.949071380e-01 4.24 -9.636294625e-01 -9.636294625e-01 4.26 -9.335682307e-01 -9.335682307e-01 4.28 -9.046424068e-01 -9.046424068e-01 4.30 -8.767773142e-01 -8.767773142e-01 4.32 -8.499045537e-01 -8.499045537e-01 4.34 -8.239618007e-01 -8.239618007e-01 4.36 -7.988925140e-01 -7.988925140e-01 4.38 -7.746455828e-01 -7.746455828e-01 4.40 -7.511749303e-01 -7.511749303e-01 4.42 -7.284390873e-01 -7.284390873e-01 4.44 -7.064007495e-01 -7.064007495e-01 4.46 -6.850263275e-01 -6.850263275e-01 4.48 -6.642855000e-01 -6.642855000e-01 4.50 -6.441507792e-01 -6.441507792e-01 4.52 -6.245970961e-01 -6.245970961e-01 4.54 -6.056014139e-01 -6.056014139e-01 4.56 -5.871423745e-01 -5.871423745e-01 4.58 -5.691999830e-01 -5.691999830e-01 4.60 -5.517553334e-01 -5.517553334e-01 4.62 -5.347903760e-01 -5.347903760e-01 4.64 -5.182877285e-01 -5.182877285e-01 4.66 -5.022305294e-01 -5.022305294e-01 4.68 -4.866023353e-01 -4.866023353e-01 4.70 -4.713870604e-01 -4.713870604e-01 4.72 -4.565689589e-01 -4.565689589e-01 4.74 -4.421326521e-01 -4.421326521e-01 4.76 -4.280631989e-01 -4.280631989e-01 4.78 -4.143462112e-01 -4.143462112e-01 4.80 -4.009672155e-01 -4.009672155e-01 4.82 -3.879151678e-01 -3.879151678e-01 4.84 -3.751775000e-01 -3.751775000e-01 4.86 -3.627439850e-01 -3.627439850e-01 4.88 -3.506060408e-01 -3.506060408e-01 4.90 -3.387569598e-01 -3.387569598e-01 4.92 -3.271920833e-01 -3.271920833e-01 4.94 -3.159088870e-01 -3.159088870e-01 4.96 -3.049069458e-01 -3.049069458e-01 4.98 -2.941877522e-01 -2.941877522e-01 5.00 -2.837543783e-01 -2.837543783e-01 5.02 -2.736109907e-01 -2.736109907e-01 5.04 -2.637622508e-01 -2.637622508e-01 5.06 -2.542126536e-01 -2.542126536e-01 5.08 -2.449658727e-01 -2.449658727e-01 5.10 -2.360241812e-01 -2.360241812e-01 5.12 -2.273880076e-01 -2.273880076e-01 5.14 -2.190556686e-01 -2.190556686e-01 5.16 -2.110232876e-01 -2.110232876e-01 5.18 -2.032848871e-01 -2.032848871e-01 5.20 -1.958326164e-01 -1.958326164e-01 5.22 -1.886570679e-01 -1.886570679e-01 5.24 -1.817476281e-01 -1.817476281e-01 5.26 -1.750928198e-01 -1.750928198e-01 5.28 -1.686806030e-01 -1.686806030e-01 5.30 -1.624986130e-01 -1.624986130e-01 5.32 -1.565343331e-01 -1.565343331e-01 5.34 -1.507752065e-01 -1.507752065e-01 5.36 -1.452087011e-01 -1.452087011e-01 5.38 -1.398223438e-01 -1.398223438e-01 5.40 -1.346037414e-01 -1.346037414e-01 5.42 -1.295406042e-01 -1.295406042e-01 5.44 -1.246207839e-01 -1.246207839e-01 5.46 -1.198323333e-01 -1.198323333e-01 5.48 -1.151635932e-01 -1.151635932e-01 5.50 -1.106033088e-01 -1.106033088e-01 5.52 -1.061407727e-01 -1.061407727e-01 5.54 -1.017659940e-01 -1.017659940e-01 5.56 -9.746988829e-02 -9.746988829e-02 5.58 -9.324448265e-02 -9.324448265e-02 5.60 -8.908312779e-02 -8.908312779e-02 5.62 -8.498070711e-02 -8.498070711e-02 5.64 -8.093382944e-02 -8.093382944e-02 5.66 -7.694099083e-02 -7.694099083e-02 5.68 -7.300268453e-02 -7.300268453e-02 5.70 -6.912144392e-02 -6.912144392e-02 5.72 -6.530180232e-02 -6.530180232e-02 5.74 -6.155015305e-02 -6.155015305e-02 5.76 -5.787450457e-02 -5.787450457e-02 5.78 -5.428413434e-02 -5.428413434e-02 5.80 -5.078915527e-02 -5.078915527e-02 5.82 -4.740001757e-02 -4.740001757e-02 5.84 -4.412698168e-02 -4.412698168e-02 5.86 -4.097960465e-02 -4.097960465e-02 5.88 -3.796627923e-02 -3.796627923e-02 5.90 -3.509386114e-02 -3.509386114e-02 5.92 -3.236722803e-02 -3.236722803e-02 5.94 -2.978900409e-02 -2.978900409e-02 5.96 -2.736061969e-02 -2.736061969e-02 5.98 -2.508173699e-02 -2.508173699e-02 6.00 -2.295029615e-02 -2.295029615e-02