# 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 = MoTaTi2 # 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 3.159193081e+02 3.159193081e+02 1.30 2.926857601e+02 2.926857601e+02 1.32 2.711919407e+02 2.711919407e+02 1.34 2.512947074e+02 2.512947074e+02 1.36 2.328627594e+02 2.328627594e+02 1.38 2.157763479e+02 2.157763479e+02 1.40 1.999268803e+02 1.999268803e+02 1.42 1.852161808e+02 1.852161808e+02 1.44 1.715554914e+02 1.715554914e+02 1.46 1.588642558e+02 1.588642558e+02 1.48 1.470687553e+02 1.470687553e+02 1.50 1.361010313e+02 1.361010313e+02 1.52 1.258984599e+02 1.258984599e+02 1.54 1.164038618e+02 1.164038618e+02 1.56 1.075656993e+02 1.075656993e+02 1.58 9.933788124e+01 9.933788124e+01 1.60 9.167903456e+01 9.167903456e+01 1.62 8.455151859e+01 8.455151859e+01 1.64 7.792051161e+01 7.792051161e+01 1.66 7.175328778e+01 7.175328778e+01 1.68 6.601872451e+01 6.601872451e+01 1.70 6.068710973e+01 6.068710973e+01 1.72 5.573022551e+01 5.573022551e+01 1.74 5.112152479e+01 5.112152479e+01 1.76 4.683619924e+01 4.683619924e+01 1.78 4.285110763e+01 4.285110763e+01 1.80 3.914468258e+01 3.914468258e+01 1.82 3.569690915e+01 3.569690915e+01 1.84 3.248934488e+01 3.248934488e+01 1.86 2.950509480e+01 2.950509480e+01 1.88 2.672895678e+01 2.672895678e+01 1.90 2.414997869e+01 2.414997869e+01 1.92 2.175723943e+01 2.175723943e+01 1.94 1.953932974e+01 1.953932974e+01 1.96 1.748403094e+01 1.748403094e+01 1.98 1.557977413e+01 1.557977413e+01 2.00 1.381565835e+01 1.381565835e+01 2.02 1.218145463e+01 1.218145463e+01 2.04 1.066760018e+01 1.066760018e+01 2.06 9.265195046e+00 9.265195046e+00 2.08 7.966010766e+00 7.966010766e+00 2.10 6.762502100e+00 6.762502100e+00 2.12 5.647801028e+00 5.647801028e+00 2.14 4.615680865e+00 4.615680865e+00 2.16 3.660495453e+00 3.660495453e+00 2.18 2.777104824e+00 2.777104824e+00 2.20 1.960795782e+00 1.960795782e+00 2.22 1.207201034e+00 1.207201034e+00 2.24 5.122239003e-01 5.122239003e-01 2.26 -1.280221203e-01 -1.280221203e-01 2.28 -7.172520059e-01 -7.172520059e-01 2.30 -1.259024834e+00 -1.259024834e+00 2.32 -1.756742864e+00 -1.756742864e+00 2.34 -2.213637474e+00 -2.213637474e+00 2.36 -2.632749261e+00 -2.632749261e+00 2.38 -3.016907749e+00 -3.016907749e+00 2.40 -3.368717974e+00 -3.368717974e+00 2.42 -3.690557435e+00 -3.690557435e+00 2.44 -3.984582581e+00 -3.984582581e+00 2.46 -4.252742768e+00 -4.252742768e+00 2.48 -4.496798363e+00 -4.496798363e+00 2.50 -4.718340195e+00 -4.718340195e+00 2.52 -4.918807707e+00 -4.918807707e+00 2.54 -5.099504407e+00 -5.099504407e+00 2.56 -5.261610983e+00 -5.261610983e+00 2.58 -5.406197853e+00 -5.406197853e+00 2.60 -5.534184762e+00 -5.534184762e+00 2.62 -5.646429605e+00 -5.646429605e+00 2.64 -5.743855573e+00 -5.743855573e+00 2.66 -5.827322473e+00 -5.827322473e+00 2.68 -5.897640998e+00 -5.897640998e+00 2.70 -5.955584731e+00 -5.955584731e+00 2.72 -6.001897793e+00 -6.001897793e+00 2.74 -6.037239385e+00 -6.037239385e+00 2.76 -6.062209246e+00 -6.062209246e+00 2.78 -6.077345719e+00 -6.077345719e+00 2.80 -6.083115238e+00 -6.083115238e+00 2.82 -6.079981437e+00 -6.079981437e+00 2.84 -6.068405452e+00 -6.068405452e+00 2.86 -6.048875924e+00 -6.048875924e+00 2.88 -6.021937586e+00 -6.021937586e+00 2.90 -5.987996053e+00 -5.987996053e+00 2.92 -5.947410052e+00 -5.947410052e+00 2.94 -5.900451371e+00 -5.900451371e+00 2.96 -5.847451363e+00 -5.847451363e+00 2.98 -5.788813549e+00 -5.788813549e+00 3.00 -5.725002092e+00 -5.725002092e+00 3.02 -5.656525014e+00 -5.656525014e+00 3.04 -5.583871288e+00 -5.583871288e+00 3.06 -5.507376118e+00 -5.507376118e+00 3.08 -5.427332862e+00 -5.427332862e+00 3.10 -5.344006373e+00 -5.344006373e+00 3.12 -5.257612212e+00 -5.257612212e+00 3.14 -5.168310120e+00 -5.168310120e+00 3.16 -5.076209313e+00 -5.076209313e+00 3.18 -4.981383955e+00 -4.981383955e+00 3.20 -4.883892614e+00 -4.883892614e+00 3.22 -4.783798228e+00 -4.783798228e+00 3.24 -4.681185570e+00 -4.681185570e+00 3.26 -4.576174575e+00 -4.576174575e+00 3.28 -4.468928859e+00 -4.468928859e+00 3.30 -4.359659321e+00 -4.359659321e+00 3.32 -4.248623191e+00 -4.248623191e+00 3.34 -4.136119118e+00 -4.136119118e+00 3.36 -4.022479222e+00 -4.022479222e+00 3.38 -3.908059126e+00 -3.908059126e+00 3.40 -3.793227076e+00 -3.793227076e+00 3.42 -3.678353286e+00 -3.678353286e+00 3.44 -3.563799968e+00 -3.563799968e+00 3.46 -3.449913028e+00 -3.449913028e+00 3.48 -3.337015233e+00 -3.337015233e+00 3.50 -3.225400907e+00 -3.225400907e+00 3.52 -3.115331809e+00 -3.115331809e+00 3.54 -3.007033856e+00 -3.007033856e+00 3.56 -2.900694505e+00 -2.900694505e+00 3.58 -2.796460946e+00 -2.796460946e+00 3.60 -2.694439623e+00 -2.694439623e+00 3.62 -2.594697839e+00 -2.594697839e+00 3.64 -2.497268040e+00 -2.497268040e+00 3.66 -2.402154952e+00 -2.402154952e+00 3.68 -2.309345071e+00 -2.309345071e+00 3.70 -2.218817411e+00 -2.218817411e+00 3.72 -2.130554143e+00 -2.130554143e+00 3.74 -2.044549727e+00 -2.044549727e+00 3.76 -1.960817453e+00 -1.960817453e+00 3.78 -1.879392744e+00 -1.879392744e+00 3.80 -1.800333022e+00 -1.800333022e+00 3.82 -1.723714389e+00 -1.723714389e+00 3.84 -1.649625709e+00 -1.649625709e+00 3.86 -1.578160944e+00 -1.578160944e+00 3.88 -1.509410692e+00 -1.509410692e+00 3.90 -1.443453928e+00 -1.443453928e+00 3.92 -1.380350740e+00 -1.380350740e+00 3.94 -1.320137042e+00 -1.320137042e+00 3.96 -1.262820833e+00 -1.262820833e+00 3.98 -1.208381205e+00 -1.208381205e+00 4.00 -1.156769094e+00 -1.156769094e+00 4.02 -1.107909767e+00 -1.107909767e+00 4.04 -1.061706527e+00 -1.061706527e+00 4.06 -1.018045149e+00 -1.018045149e+00 4.08 -9.767985797e-01 -9.767985797e-01 4.10 -9.378313642e-01 -9.378313642e-01 4.12 -9.010045095e-01 -9.010045095e-01 4.14 -8.661780421e-01 -8.661780421e-01 4.16 -8.332147150e-01 -8.332147150e-01 4.18 -8.019820957e-01 -8.019820957e-01 4.20 -7.723542194e-01 -7.723542194e-01 4.22 -7.442126801e-01 -7.442126801e-01 4.24 -7.174472485e-01 -7.174472485e-01 4.26 -6.919561082e-01 -6.919561082e-01 4.28 -6.676457975e-01 -6.676457975e-01 4.30 -6.444309367e-01 -6.444309367e-01 4.32 -6.222338057e-01 -6.222338057e-01 4.34 -6.009838274e-01 -6.009838274e-01 4.36 -5.806170001e-01 -5.806170001e-01 4.38 -5.610753101e-01 -5.610753101e-01 4.40 -5.423061485e-01 -5.423061485e-01 4.42 -5.242617501e-01 -5.242617501e-01 4.44 -5.068986627e-01 -5.068986627e-01 4.46 -4.901772552e-01 -4.901772552e-01 4.48 -4.740612664e-01 -4.740612664e-01 4.50 -4.585173963e-01 -4.585173963e-01 4.52 -4.435149375e-01 -4.435149375e-01 4.54 -4.290254475e-01 -4.290254475e-01 4.56 -4.150224573e-01 -4.150224573e-01 4.58 -4.014812156e-01 -4.014812156e-01 4.60 -3.883784663e-01 -3.883784663e-01 4.62 -3.756922576e-01 -3.756922576e-01 4.64 -3.634017823e-01 -3.634017823e-01 4.66 -3.514872482e-01 -3.514872482e-01 4.68 -3.399297804e-01 -3.399297804e-01 4.70 -3.287113563e-01 -3.287113563e-01 4.72 -3.178147752e-01 -3.178147752e-01 4.74 -3.072236646e-01 -3.072236646e-01 4.76 -2.969225270e-01 -2.969225270e-01 4.78 -2.868968268e-01 -2.868968268e-01 4.80 -2.771330354e-01 -2.771330354e-01 4.82 -2.676191455e-01 -2.676191455e-01 4.84 -2.583443244e-01 -2.583443244e-01 4.86 -2.492995125e-01 -2.492995125e-01 4.88 -2.404775394e-01 -2.404775394e-01 4.90 -2.318733165e-01 -2.318733165e-01 4.92 -2.234839708e-01 -2.234839708e-01 4.94 -2.153088880e-01 -2.153088880e-01 4.96 -2.073496293e-01 -2.073496293e-01 4.98 -1.996096986e-01 -1.996096986e-01 5.00 -1.920941498e-01 -1.920941498e-01 5.02 -1.848090426e-01 -1.848090426e-01 5.04 -1.777607830e-01 -1.777607830e-01 5.06 -1.709554009e-01 -1.709554009e-01 5.08 -1.643977362e-01 -1.643977362e-01 5.10 -1.580907070e-01 -1.580907070e-01 5.12 -1.520355246e-01 -1.520355246e-01 5.14 -1.462308807e-01 -1.462308807e-01 5.16 -1.406728028e-01 -1.406728028e-01 5.18 -1.353547627e-01 -1.353547627e-01 5.20 -1.302679436e-01 -1.302679436e-01 5.22 -1.254016172e-01 -1.254016172e-01 5.24 -1.207435773e-01 -1.207435773e-01 5.26 -1.162805824e-01 -1.162805824e-01 5.28 -1.119987697e-01 -1.119987697e-01 5.30 -1.078840156e-01 -1.078840156e-01 5.32 -1.039222305e-01 -1.039222305e-01 5.34 -1.000995854e-01 -1.000995854e-01 5.36 -9.640267621e-02 -9.640267621e-02 5.38 -9.281863575e-02 -9.281863575e-02 5.40 -8.933520589e-02 -8.933520589e-02 5.42 -8.594078296e-02 -8.594078296e-02 5.44 -8.262444905e-02 -8.262444905e-02 5.46 -7.937600015e-02 -7.937600015e-02 5.48 -7.618598080e-02 -7.618598080e-02 5.50 -7.304573248e-02 -7.304573248e-02 5.52 -6.994746130e-02 -6.994746130e-02 5.54 -6.688432803e-02 -6.688432803e-02 5.56 -6.385056100e-02 -6.385056100e-02 5.58 -6.084158935e-02 -6.084158935e-02 5.60 -5.785419122e-02 -5.785419122e-02 5.62 -5.488664723e-02 -5.488664723e-02 5.64 -5.193888669e-02 -5.193888669e-02 5.66 -4.901261000e-02 -4.901261000e-02 5.68 -4.611136850e-02 -4.611136850e-02 5.70 -4.324058197e-02 -4.324058197e-02 5.72 -4.040747536e-02 -4.040747536e-02 5.74 -3.762092012e-02 -3.762092012e-02 5.76 -3.489117278e-02 -3.489117278e-02 5.78 -3.222951352e-02 -3.222951352e-02 5.80 -2.964779664e-02 -2.964779664e-02 5.82 -2.715794022e-02 -2.715794022e-02 5.84 -2.477138871e-02 -2.477138871e-02 5.86 -2.249858844e-02 -2.249858844e-02 5.88 -2.034851733e-02 -2.034851733e-02 5.90 -1.832830529e-02 -1.832830529e-02 5.92 -1.644286789e-02 -1.644286789e-02 5.94 -1.469473909e-02 -1.469473909e-02 5.96 -1.308463183e-02 -1.308463183e-02 5.98 -1.161110682e-02 -1.161110682e-02 6.00 -1.027076351e-02 -1.027076351e-02