# 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 = PdTaTi2 # 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 3.379693425e+02 3.379693425e+02 1.30 3.137488114e+02 3.137488114e+02 1.32 2.912938365e+02 2.912938365e+02 1.34 2.704634420e+02 2.704634420e+02 1.36 2.511281850e+02 2.511281850e+02 1.38 2.331689186e+02 2.331689186e+02 1.40 2.164771021e+02 2.164771021e+02 1.42 2.009552717e+02 2.009552717e+02 1.44 1.865167434e+02 1.865167434e+02 1.46 1.730842973e+02 1.730842973e+02 1.48 1.605880599e+02 1.605880599e+02 1.50 1.489632015e+02 1.489632015e+02 1.52 1.381481503e+02 1.381481503e+02 1.54 1.280838176e+02 1.280838176e+02 1.56 1.187137898e+02 1.187137898e+02 1.58 1.099849442e+02 1.099849442e+02 1.60 1.018480345e+02 1.018480345e+02 1.62 9.425810623e+01 9.425810623e+01 1.64 8.717466303e+01 8.717466303e+01 1.66 8.056146924e+01 8.056146924e+01 1.68 7.438604104e+01 7.438604104e+01 1.70 6.861901839e+01 6.861901839e+01 1.72 6.323353353e+01 6.323353353e+01 1.74 5.820460563e+01 5.820460563e+01 1.76 5.350865841e+01 5.350865841e+01 1.78 4.912329273e+01 4.912329273e+01 1.80 4.502731450e+01 4.502731450e+01 1.82 4.120088035e+01 4.120088035e+01 1.84 3.762574698e+01 3.762574698e+01 1.86 3.428833021e+01 3.428833021e+01 1.88 3.117434608e+01 3.117434608e+01 1.90 2.827591986e+01 2.827591986e+01 1.92 2.558865163e+01 2.558865163e+01 1.94 2.309853140e+01 2.309853140e+01 1.96 2.079214607e+01 2.079214607e+01 1.98 1.865666219e+01 1.865666219e+01 2.00 1.667978421e+01 1.667978421e+01 2.02 1.484980347e+01 1.484980347e+01 2.04 1.315569919e+01 1.315569919e+01 2.06 1.158724492e+01 1.158724492e+01 2.08 1.013508612e+01 1.013508612e+01 2.10 8.790766676e+00 8.790766676e+00 2.12 7.546691983e+00 7.546691983e+00 2.14 6.396036217e+00 6.396036217e+00 2.16 5.332618982e+00 5.332618982e+00 2.18 4.350779893e+00 4.350779893e+00 2.20 3.445269552e+00 3.445269552e+00 2.22 2.611162444e+00 2.611162444e+00 2.24 1.843793515e+00 1.843793515e+00 2.26 1.138718049e+00 1.138718049e+00 2.28 4.916910454e-01 4.916910454e-01 2.30 -1.013411615e-01 -1.013411615e-01 2.32 -6.442465066e-01 -6.442465066e-01 2.34 -1.140710138e+00 -1.140710138e+00 2.36 -1.594231715e+00 -1.594231715e+00 2.38 -2.008114263e+00 -2.008114263e+00 2.40 -2.385448622e+00 -2.385448622e+00 2.42 -2.729100862e+00 -2.729100862e+00 2.44 -3.041708181e+00 -3.041708181e+00 2.46 -3.325685323e+00 -3.325685323e+00 2.48 -3.583238252e+00 -3.583238252e+00 2.50 -3.816379841e+00 -3.816379841e+00 2.52 -4.026942889e+00 -4.026942889e+00 2.54 -4.216543849e+00 -4.216543849e+00 2.56 -4.386631209e+00 -4.386631209e+00 2.58 -4.538651111e+00 -4.538651111e+00 2.60 -4.673896876e+00 -4.673896876e+00 2.62 -4.793528692e+00 -4.793528692e+00 2.64 -4.898599874e+00 -4.898599874e+00 2.66 -4.990078902e+00 -4.990078902e+00 2.68 -5.068866645e+00 -5.068866645e+00 2.70 -5.135801027e+00 -5.135801027e+00 2.72 -5.191556618e+00 -5.191556618e+00 2.74 -5.236695024e+00 -5.236695024e+00 2.76 -5.271774537e+00 -5.271774537e+00 2.78 -5.297349517e+00 -5.297349517e+00 2.80 -5.314049390e+00 -5.314049390e+00 2.82 -5.322372906e+00 -5.322372906e+00 2.84 -5.322752760e+00 -5.322752760e+00 2.86 -5.315631705e+00 -5.315631705e+00 2.88 -5.301461833e+00 -5.301461833e+00 2.90 -5.280703597e+00 -5.280703597e+00 2.92 -5.253847369e+00 -5.253847369e+00 2.94 -5.221682779e+00 -5.221682779e+00 2.96 -5.184625695e+00 -5.184625695e+00 2.98 -5.142859048e+00 -5.142859048e+00 3.00 -5.096519143e+00 -5.096519143e+00 3.02 -5.045794746e+00 -5.045794746e+00 3.04 -4.990914762e+00 -4.990914762e+00 3.06 -4.932129847e+00 -4.932129847e+00 3.08 -4.869695760e+00 -4.869695760e+00 3.10 -4.803893951e+00 -4.803893951e+00 3.12 -4.735000274e+00 -4.735000274e+00 3.14 -4.663250553e+00 -4.663250553e+00 3.16 -4.588846318e+00 -4.588846318e+00 3.18 -4.511967101e+00 -4.511967101e+00 3.20 -4.432784053e+00 -4.432784053e+00 3.22 -4.351472617e+00 -4.351472617e+00 3.24 -4.268222303e+00 -4.268222303e+00 3.26 -4.183242542e+00 -4.183242542e+00 3.28 -4.096764348e+00 -4.096764348e+00 3.30 -4.009037910e+00 -4.009037910e+00 3.32 -3.920326679e+00 -3.920326679e+00 3.34 -3.830898827e+00 -3.830898827e+00 3.36 -3.741017286e+00 -3.741017286e+00 3.38 -3.650929740e+00 -3.650929740e+00 3.40 -3.560859932e+00 -3.560859932e+00 3.42 -3.471001525e+00 -3.471001525e+00 3.44 -3.381514886e+00 -3.381514886e+00 3.46 -3.292527341e+00 -3.292527341e+00 3.48 -3.204136127e+00 -3.204136127e+00 3.50 -3.116413256e+00 -3.116413256e+00 3.52 -3.029411119e+00 -3.029411119e+00 3.54 -2.943167692e+00 -2.943167692e+00 3.56 -2.857710541e+00 -2.857710541e+00 3.58 -2.773059411e+00 -2.773059411e+00 3.60 -2.689227758e+00 -2.689227758e+00 3.62 -2.606224103e+00 -2.606224103e+00 3.64 -2.524054077e+00 -2.524054077e+00 3.66 -2.442723806e+00 -2.442723806e+00 3.68 -2.362244649e+00 -2.362244649e+00 3.70 -2.282638801e+00 -2.282638801e+00 3.72 -2.203944870e+00 -2.203944870e+00 3.74 -2.126222458e+00 -2.126222458e+00 3.76 -2.049554925e+00 -2.049554925e+00 3.78 -1.974049784e+00 -1.974049784e+00 3.80 -1.899836546e+00 -1.899836546e+00 3.82 -1.827062133e+00 -1.827062133e+00 3.84 -1.755884323e+00 -1.755884323e+00 3.86 -1.686463875e+00 -1.686463875e+00 3.88 -1.618956164e+00 -1.618956164e+00 3.90 -1.553503151e+00 -1.553503151e+00 3.92 -1.490226430e+00 -1.490226430e+00 3.94 -1.429222248e+00 -1.429222248e+00 3.96 -1.370558075e+00 -1.370558075e+00 3.98 -1.314271882e+00 -1.314271882e+00 4.00 -1.260373122e+00 -1.260373122e+00 4.02 -1.208845393e+00 -1.208845393e+00 4.04 -1.159650215e+00 -1.159650215e+00 4.06 -1.112731373e+00 -1.112731373e+00 4.08 -1.068019301e+00 -1.068019301e+00 4.10 -1.025434960e+00 -1.025434960e+00 4.12 -9.848937606e-01 -9.848937606e-01 4.14 -9.463071813e-01 -9.463071813e-01 4.16 -9.095851605e-01 -9.095851605e-01 4.18 -8.746369943e-01 -8.746369943e-01 4.20 -8.413719359e-01 -8.413719359e-01 4.22 -8.096995345e-01 -8.096995345e-01 4.24 -7.795299024e-01 -7.795299024e-01 4.26 -7.507740364e-01 -7.507740364e-01 4.28 -7.233442529e-01 -7.233442529e-01 4.30 -6.971547304e-01 -6.971547304e-01 4.32 -6.721221148e-01 -6.721221148e-01 4.34 -6.481661225e-01 -6.481661225e-01 4.36 -6.252100806e-01 -6.252100806e-01 4.38 -6.031813595e-01 -6.031813595e-01 4.40 -5.820116759e-01 -5.820116759e-01 4.42 -5.616372643e-01 -5.616372643e-01 4.44 -5.419989345e-01 -5.419989345e-01 4.46 -5.230420401e-01 -5.230420401e-01 4.48 -5.047163912e-01 -5.047163912e-01 4.50 -4.869761413e-01 -4.869761413e-01 4.52 -4.697796768e-01 -4.697796768e-01 4.54 -4.530895281e-01 -4.530895281e-01 4.56 -4.368723152e-01 -4.368723152e-01 4.58 -4.210987290e-01 -4.210987290e-01 4.60 -4.057435401e-01 -4.057435401e-01 4.62 -3.907856168e-01 -3.907856168e-01 4.64 -3.762079258e-01 -3.762079258e-01 4.66 -3.619974823e-01 -3.619974823e-01 4.68 -3.481452146e-01 -3.481452146e-01 4.70 -3.346457134e-01 -3.346457134e-01 4.72 -3.214968436e-01 -3.214968436e-01 4.74 -3.086992152e-01 -3.086992152e-01 4.76 -2.962555302e-01 -2.962555302e-01 4.78 -2.841698444e-01 -2.841698444e-01 4.80 -2.724467199e-01 -2.724467199e-01 4.82 -2.610908508e-01 -2.610908508e-01 4.84 -2.501059169e-01 -2.501059169e-01 4.86 -2.394945288e-01 -2.394945288e-01 4.88 -2.292579018e-01 -2.292579018e-01 4.90 -2.193958344e-01 -2.193958344e-01 4.92 -2.099068611e-01 -2.099068611e-01 4.94 -2.007885181e-01 -2.007885181e-01 4.96 -1.920376446e-01 -1.920376446e-01 4.98 -1.836506420e-01 -1.836506420e-01 5.00 -1.756236248e-01 -1.756236248e-01 5.02 -1.679524260e-01 -1.679524260e-01 5.04 -1.606324495e-01 -1.606324495e-01 5.06 -1.536584024e-01 -1.536584024e-01 5.08 -1.470239605e-01 -1.470239605e-01 5.10 -1.407214350e-01 -1.407214350e-01 5.12 -1.347414933e-01 -1.347414933e-01 5.14 -1.290726139e-01 -1.290726139e-01 5.16 -1.237020141e-01 -1.237020141e-01 5.18 -1.186154520e-01 -1.186154520e-01 5.20 -1.137971703e-01 -1.137971703e-01 5.22 -1.092302798e-01 -1.092302798e-01 5.24 -1.048971731e-01 -1.048971731e-01 5.26 -1.007799290e-01 -1.007799290e-01 5.28 -9.686067725e-02 -9.686067725e-02 5.30 -9.312190237e-02 -9.312190237e-02 5.32 -8.954668020e-02 -8.954668020e-02 5.34 -8.611884598e-02 -8.611884598e-02 5.36 -8.282310191e-02 -8.282310191e-02 5.38 -7.964507515e-02 -7.964507515e-02 5.40 -7.657133905e-02 -7.657133905e-02 5.42 -7.358941075e-02 -7.358941075e-02 5.44 -7.068773715e-02 -7.068773715e-02 5.46 -6.785568001e-02 -6.785568001e-02 5.48 -6.508350876e-02 -6.508350876e-02 5.50 -6.236240799e-02 -6.236240799e-02 5.52 -5.968450433e-02 -5.968450433e-02 5.54 -5.704291550e-02 -5.704291550e-02 5.56 -5.443182171e-02 -5.443182171e-02 5.58 -5.184655734e-02 -5.184655734e-02 5.60 -4.928371779e-02 -4.928371779e-02 5.62 -4.674127334e-02 -4.674127334e-02 5.64 -4.421867897e-02 -4.421867897e-02 5.66 -4.171696671e-02 -4.171696671e-02 5.68 -3.923879959e-02 -3.923879959e-02 5.70 -3.678847837e-02 -3.678847837e-02 5.72 -3.437188010e-02 -3.437188010e-02 5.74 -3.199631629e-02 -3.199631629e-02 5.76 -2.967030491e-02 -2.967030491e-02 5.78 -2.740325715e-02 -2.740325715e-02 5.80 -2.520509697e-02 -2.520509697e-02 5.82 -2.308582118e-02 -2.308582118e-02 5.84 -2.105503799e-02 -2.105503799e-02 5.86 -1.912151941e-02 -1.912151941e-02 5.88 -1.729280036e-02 -1.729280036e-02 5.90 -1.557485518e-02 -1.557485518e-02 5.92 -1.397180015e-02 -1.397180015e-02 5.94 -1.248575464e-02 -1.248575464e-02 5.96 -1.111724023e-02 -1.111724023e-02 5.98 -9.864962876e-03 -9.864962876e-03 6.00 -8.725977848e-03 -8.725977848e-03