# 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 = CuTaTi2 # 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 2.459761354e+02 2.459761354e+02 1.30 2.274736747e+02 2.274736747e+02 1.32 2.103734540e+02 2.103734540e+02 1.34 1.945621262e+02 1.945621262e+02 1.36 1.799359075e+02 1.799359075e+02 1.38 1.664004932e+02 1.664004932e+02 1.40 1.538701267e+02 1.538701267e+02 1.42 1.422663301e+02 1.422663301e+02 1.44 1.315167500e+02 1.315167500e+02 1.46 1.215541276e+02 1.215541276e+02 1.48 1.123153539e+02 1.123153539e+02 1.50 1.037410364e+02 1.037410364e+02 1.52 9.577587655e+01 9.577587655e+01 1.54 8.836948651e+01 8.836948651e+01 1.56 8.147699625e+01 8.147699625e+01 1.58 7.505906770e+01 7.505906770e+01 1.60 6.908137140e+01 6.908137140e+01 1.62 6.351381921e+01 6.351381921e+01 1.64 5.832973981e+01 5.832973981e+01 1.66 5.350501989e+01 5.350501989e+01 1.68 4.901730244e+01 4.901730244e+01 1.70 4.484543852e+01 4.484543852e+01 1.72 4.096927408e+01 4.096927408e+01 1.74 3.736963201e+01 3.736963201e+01 1.76 3.402828035e+01 3.402828035e+01 1.78 3.092783682e+01 3.092783682e+01 1.80 2.805171257e+01 2.805171257e+01 1.82 2.538513207e+01 2.538513207e+01 1.84 2.291668998e+01 2.291668998e+01 1.86 2.063261171e+01 2.063261171e+01 1.88 1.851970178e+01 1.851970178e+01 1.90 1.656529414e+01 1.656529414e+01 1.92 1.475747803e+01 1.475747803e+01 1.94 1.308504319e+01 1.308504319e+01 1.96 1.153751562e+01 1.153751562e+01 1.98 1.010523740e+01 1.010523740e+01 2.00 8.779412532e+00 8.779412532e+00 2.02 7.552083550e+00 7.552083550e+00 2.04 6.416058942e+00 6.416058942e+00 2.06 5.364836791e+00 5.364836791e+00 2.08 4.392551180e+00 4.392551180e+00 2.10 3.493932637e+00 3.493932637e+00 2.12 2.664255804e+00 2.664255804e+00 2.14 1.899259189e+00 1.899259189e+00 2.16 1.195045431e+00 1.195045431e+00 2.18 5.479804284e-01 5.479804284e-01 2.20 -4.539460051e-02 -4.539460051e-02 2.22 -5.884336559e-01 -5.884336559e-01 2.24 -1.084436253e+00 -1.084436253e+00 2.26 -1.536674879e+00 -1.536674879e+00 2.28 -1.948398206e+00 -1.948398206e+00 2.30 -2.322810511e+00 -2.322810511e+00 2.32 -2.663032428e+00 -2.663032428e+00 2.34 -2.972045445e+00 -2.972045445e+00 2.36 -3.252631715e+00 -3.252631715e+00 2.38 -3.507322588e+00 -3.507322588e+00 2.40 -3.738370701e+00 -3.738370701e+00 2.42 -3.947750662e+00 -3.947750662e+00 2.44 -4.137182730e+00 -4.137182730e+00 2.46 -4.308169725e+00 -4.308169725e+00 2.48 -4.462037095e+00 -4.462037095e+00 2.50 -4.599964138e+00 -4.599964138e+00 2.52 -4.722926515e+00 -4.722926515e+00 2.54 -4.831962861e+00 -4.831962861e+00 2.56 -4.928077318e+00 -4.928077318e+00 2.58 -5.012183497e+00 -5.012183497e+00 2.60 -5.085119829e+00 -5.085119829e+00 2.62 -5.147663523e+00 -5.147663523e+00 2.64 -5.200543523e+00 -5.200543523e+00 2.66 -5.244450230e+00 -5.244450230e+00 2.68 -5.279981443e+00 -5.279981443e+00 2.70 -5.307579516e+00 -5.307579516e+00 2.72 -5.327679422e+00 -5.327679422e+00 2.74 -5.340717795e+00 -5.340717795e+00 2.76 -5.347190952e+00 -5.347190952e+00 2.78 -5.347497236e+00 -5.347497236e+00 2.80 -5.341911541e+00 -5.341911541e+00 2.82 -5.330695766e+00 -5.330695766e+00 2.84 -5.314101138e+00 -5.314101138e+00 2.86 -5.292374613e+00 -5.292374613e+00 2.88 -5.265766998e+00 -5.265766998e+00 2.90 -5.234540440e+00 -5.234540440e+00 2.92 -5.199014338e+00 -5.199014338e+00 2.94 -5.159574400e+00 -5.159574400e+00 2.96 -5.116184997e+00 -5.116184997e+00 2.98 -5.068842398e+00 -5.068842398e+00 3.00 -5.017629030e+00 -5.017629030e+00 3.02 -4.962697639e+00 -4.962697639e+00 3.04 -4.904252514e+00 -4.904252514e+00 3.06 -4.842527948e+00 -4.842527948e+00 3.08 -4.777766284e+00 -4.777766284e+00 3.10 -4.710218831e+00 -4.710218831e+00 3.12 -4.640124347e+00 -4.640124347e+00 3.14 -4.567684806e+00 -4.567684806e+00 3.16 -4.493067799e+00 -4.493067799e+00 3.18 -4.416416082e+00 -4.416416082e+00 3.20 -4.337859074e+00 -4.337859074e+00 3.22 -4.257524196e+00 -4.257524196e+00 3.24 -4.175546177e+00 -4.175546177e+00 3.26 -4.092073403e+00 -4.092073403e+00 3.28 -4.007270983e+00 -4.007270983e+00 3.30 -3.921320580e+00 -3.921320580e+00 3.32 -3.834417311e+00 -3.834417311e+00 3.34 -3.746764312e+00 -3.746764312e+00 3.36 -3.658565764e+00 -3.658565764e+00 3.38 -3.570019393e+00 -3.570019393e+00 3.40 -3.481309503e+00 -3.481309503e+00 3.42 -3.392601618e+00 -3.392601618e+00 3.44 -3.304039076e+00 -3.304039076e+00 3.46 -3.215742300e+00 -3.215742300e+00 3.48 -3.127810157e+00 -3.127810157e+00 3.50 -3.040322931e+00 -3.040322931e+00 3.52 -2.953345965e+00 -2.953345965e+00 3.54 -2.866933057e+00 -2.866933057e+00 3.56 -2.781128965e+00 -2.781128965e+00 3.58 -2.695970881e+00 -2.695970881e+00 3.60 -2.611489315e+00 -2.611489315e+00 3.62 -2.527709235e+00 -2.527709235e+00 3.64 -2.444652353e+00 -2.444652353e+00 3.66 -2.362341104e+00 -2.362341104e+00 3.68 -2.280804256e+00 -2.280804256e+00 3.70 -2.200083528e+00 -2.200083528e+00 3.72 -2.120240191e+00 -2.120240191e+00 3.74 -2.041360512e+00 -2.041360512e+00 3.76 -1.963559059e+00 -1.963559059e+00 3.78 -1.886979157e+00 -1.886979157e+00 3.80 -1.811790176e+00 -1.811790176e+00 3.82 -1.738181723e+00 -1.738181723e+00 3.84 -1.666355202e+00 -1.666355202e+00 3.86 -1.596513557e+00 -1.596513557e+00 3.88 -1.528850238e+00 -1.528850238e+00 3.90 -1.463538571e+00 -1.463538571e+00 3.92 -1.400722562e+00 -1.400722562e+00 3.94 -1.340510284e+00 -1.340510284e+00 3.96 -1.282969590e+00 -1.282969590e+00 3.98 -1.228127293e+00 -1.228127293e+00 4.00 -1.175970729e+00 -1.175970729e+00 4.02 -1.126451515e+00 -1.126451515e+00 4.04 -1.079490771e+00 -1.079490771e+00 4.06 -1.034985133e+00 -1.034985133e+00 4.08 -9.928129606e-01 -9.928129606e-01 4.10 -9.528401256e-01 -9.528401256e-01 4.12 -9.149259474e-01 -9.149259474e-01 4.14 -8.789268662e-01 -8.789268662e-01 4.16 -8.447008774e-01 -8.447008774e-01 4.18 -8.121103702e-01 -8.121103702e-01 4.20 -7.810244457e-01 -7.810244457e-01 4.22 -7.513206519e-01 -7.513206519e-01 4.24 -7.228862469e-01 -7.228862469e-01 4.26 -6.956190899e-01 -6.956190899e-01 4.28 -6.694282328e-01 -6.694282328e-01 4.30 -6.442342562e-01 -6.442342562e-01 4.32 -6.199693625e-01 -6.199693625e-01 4.34 -5.965772097e-01 -5.965772097e-01 4.36 -5.740124530e-01 -5.740124530e-01 4.38 -5.522399585e-01 -5.522399585e-01 4.40 -5.312336655e-01 -5.312336655e-01 4.42 -5.109751059e-01 -5.109751059e-01 4.44 -4.914516342e-01 -4.914516342e-01 4.46 -4.726544653e-01 -4.726544653e-01 4.48 -4.545766621e-01 -4.545766621e-01 4.50 -4.372112315e-01 -4.372112315e-01 4.52 -4.205494842e-01 -4.205494842e-01 4.54 -4.045797830e-01 -4.045797830e-01 4.56 -3.892867505e-01 -3.892867505e-01 4.58 -3.746509485e-01 -3.746509485e-01 4.60 -3.606489843e-01 -3.606489843e-01 4.62 -3.472539595e-01 -3.472539595e-01 4.64 -3.344361531e-01 -3.344361531e-01 4.66 -3.221638307e-01 -3.221638307e-01 4.68 -3.104040861e-01 -3.104040861e-01 4.70 -2.991236428e-01 -2.991236428e-01 4.72 -2.882895715e-01 -2.882895715e-01 4.74 -2.778699017e-01 -2.778699017e-01 4.76 -2.678341280e-01 -2.678341280e-01 4.78 -2.581536205e-01 -2.581536205e-01 4.80 -2.488018743e-01 -2.488018743e-01 4.82 -2.397551324e-01 -2.397551324e-01 4.84 -2.309920726e-01 -2.309920726e-01 4.86 -2.224943835e-01 -2.224943835e-01 4.88 -2.142468223e-01 -2.142468223e-01 4.90 -2.062373236e-01 -2.062373236e-01 4.92 -1.984570373e-01 -1.984570373e-01 4.94 -1.909002710e-01 -1.909002710e-01 4.96 -1.835643067e-01 -1.835643067e-01 4.98 -1.764490716e-01 -1.764490716e-01 5.00 -1.695566559e-01 -1.695566559e-01 5.02 -1.628906885e-01 -1.628906885e-01 5.04 -1.564556036e-01 -1.564556036e-01 5.06 -1.502558549e-01 -1.502558549e-01 5.08 -1.442951032e-01 -1.442951032e-01 5.10 -1.385752661e-01 -1.385752661e-01 5.12 -1.330967991e-01 -1.330967991e-01 5.14 -1.278579290e-01 -1.278579290e-01 5.16 -1.228543925e-01 -1.228543925e-01 5.18 -1.180795200e-01 -1.180795200e-01 5.20 -1.135244834e-01 -1.135244834e-01 5.22 -1.091786560e-01 -1.091786560e-01 5.24 -1.050300323e-01 -1.050300323e-01 5.26 -1.010656581e-01 -1.010656581e-01 5.28 -9.727203413e-02 -9.727203413e-02 5.30 -9.363546791e-02 -9.363546791e-02 5.32 -9.014236020e-02 -9.014236020e-02 5.34 -8.677942468e-02 -8.677942468e-02 5.36 -8.353384526e-02 -8.353384526e-02 5.38 -8.039338108e-02 -8.039338108e-02 5.40 -7.734643120e-02 -7.734643120e-02 5.42 -7.438207189e-02 -7.438207189e-02 5.44 -7.149007829e-02 -7.149007829e-02 5.46 -6.866094151e-02 -6.866094151e-02 5.48 -6.588588989e-02 -6.588588989e-02 5.50 -6.315692189e-02 -6.315692189e-02 5.52 -6.046685546e-02 -6.046685546e-02 5.54 -5.780939714e-02 -5.780939714e-02 5.56 -5.517923137e-02 -5.517923137e-02 5.58 -5.257212817e-02 -5.257212817e-02 5.60 -4.998506427e-02 -4.998506427e-02 5.62 -4.741634973e-02 -4.741634973e-02 5.64 -4.486574885e-02 -4.486574885e-02 5.66 -4.233458176e-02 -4.233458176e-02 5.68 -3.982578777e-02 -3.982578777e-02 5.70 -3.734393776e-02 -3.734393776e-02 5.72 -3.489517669e-02 -3.489517669e-02 5.74 -3.248708416e-02 -3.248708416e-02 5.76 -3.012844654e-02 -3.012844654e-02 5.78 -2.782894257e-02 -2.782894257e-02 5.80 -2.559875652e-02 -2.559875652e-02 5.82 -2.344813482e-02 -2.344813482e-02 5.84 -2.138692011e-02 -2.138692011e-02 5.86 -1.942409758e-02 -1.942409758e-02 5.88 -1.756738842e-02 -1.756738842e-02 5.90 -1.582292173e-02 -1.582292173e-02 5.92 -1.419492022e-02 -1.419492022e-02 5.94 -1.268555582e-02 -1.268555582e-02 5.96 -1.129542120e-02 -1.129542120e-02 5.98 -1.002325462e-02 -1.002325462e-02 6.00 -8.866105091e-03 -8.866105091e-03