# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Nitol-M-S-Echeverria-M-J-Dang-K-et-al--V-Nb-Ta-Ti-Zr # implementation = 2024--Nitol-M-S--V-Nb-Ta-Ti-Zr--LAMMPS--ipr1 # composition = TaTiV2 # 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 2024-11-27 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 1.218349753e+02 1.218349753e+02 1.14 1.156802716e+02 1.156802716e+02 1.16 1.097849751e+02 1.097849751e+02 1.18 1.041392297e+02 1.041392297e+02 1.20 9.873352416e+01 9.873352416e+01 1.22 9.355868150e+01 9.355868150e+01 1.24 8.860584796e+01 8.860584796e+01 1.26 8.386648254e+01 8.386648254e+01 1.28 7.933234686e+01 7.933234686e+01 1.30 7.499549523e+01 7.499549523e+01 1.32 7.084826514e+01 7.084826514e+01 1.34 6.688326785e+01 6.688326785e+01 1.36 6.309337946e+01 6.309337946e+01 1.38 5.947173209e+01 5.947173209e+01 1.40 5.601170539e+01 5.601170539e+01 1.42 5.270691833e+01 5.270691833e+01 1.44 4.955122117e+01 4.955122117e+01 1.46 4.653868774e+01 4.653868774e+01 1.48 4.366360789e+01 4.366360789e+01 1.50 4.092048025e+01 4.092048025e+01 1.52 3.830400516e+01 3.830400516e+01 1.54 3.580907780e+01 3.580907780e+01 1.56 3.343078159e+01 3.343078159e+01 1.58 3.116438175e+01 3.116438175e+01 1.60 2.900531911e+01 2.900531911e+01 1.62 2.694920404e+01 2.694920404e+01 1.64 2.499181065e+01 2.499181065e+01 1.66 2.312907111e+01 2.312907111e+01 1.68 2.135707019e+01 2.135707019e+01 1.70 1.967203998e+01 1.967203998e+01 1.72 1.807035472e+01 1.807035472e+01 1.74 1.654852586e+01 1.654852586e+01 1.76 1.510319727e+01 1.510319727e+01 1.78 1.373114055e+01 1.373114055e+01 1.80 1.242925059e+01 1.242925059e+01 1.82 1.119454114e+01 1.119454114e+01 1.84 1.002414067e+01 1.002414067e+01 1.86 8.915288253e+00 8.915288253e+00 1.88 7.865329660e+00 7.865329660e+00 1.90 6.871713520e+00 6.871713520e+00 1.92 5.931987654e+00 5.931987654e+00 1.94 5.043795509e+00 5.043795509e+00 1.96 4.204872718e+00 4.204872718e+00 1.98 3.413043771e+00 3.413043771e+00 2.00 2.666218798e+00 2.666218798e+00 2.02 1.962390462e+00 1.962390462e+00 2.04 1.299630953e+00 1.299630953e+00 2.06 6.760890903e-01 6.760890903e-01 2.08 8.998751266e-02 8.998751266e-02 2.10 -4.603800260e-01 -4.603800260e-01 2.12 -9.766512744e-01 -9.766512744e-01 2.14 -1.460398011e+00 -1.460398011e+00 2.16 -1.913128486e+00 -1.913128486e+00 2.18 -2.336289774e+00 -2.336289774e+00 2.20 -2.731270053e+00 -2.731270053e+00 2.22 -3.099400800e+00 -3.099400800e+00 2.24 -3.441958911e+00 -3.441958911e+00 2.26 -3.760168751e+00 -3.760168751e+00 2.28 -4.055204125e+00 -4.055204125e+00 2.30 -4.328190187e+00 -4.328190187e+00 2.32 -4.580205281e+00 -4.580205281e+00 2.34 -4.812282716e+00 -4.812282716e+00 2.36 -5.025412475e+00 -5.025412475e+00 2.38 -5.220542872e+00 -5.220542872e+00 2.40 -5.398582145e+00 -5.398582145e+00 2.42 -5.560399990e+00 -5.560399990e+00 2.44 -5.706829046e+00 -5.706829046e+00 2.46 -5.838666326e+00 -5.838666326e+00 2.48 -5.956674590e+00 -5.956674590e+00 2.50 -6.061583680e+00 -6.061583680e+00 2.52 -6.154091798e+00 -6.154091798e+00 2.54 -6.234866742e+00 -6.234866742e+00 2.56 -6.304547094e+00 -6.304547094e+00 2.58 -6.363743371e+00 -6.363743371e+00 2.60 -6.413039126e+00 -6.413039126e+00 2.62 -6.452992018e+00 -6.452992018e+00 2.64 -6.484134834e+00 -6.484134834e+00 2.66 -6.506976480e+00 -6.506976480e+00 2.68 -6.522002932e+00 -6.522002932e+00 2.70 -6.529678154e+00 -6.529678154e+00 2.72 -6.530444982e+00 -6.530444982e+00 2.74 -6.524725973e+00 -6.524725973e+00 2.76 -6.512924225e+00 -6.512924225e+00 2.78 -6.495424167e+00 -6.495424167e+00 2.80 -6.472592316e+00 -6.472592316e+00 2.82 -6.444778007e+00 -6.444778007e+00 2.84 -6.412314100e+00 -6.412314100e+00 2.86 -6.375517656e+00 -6.375517656e+00 2.88 -6.334690584e+00 -6.334690584e+00 2.90 -6.290120274e+00 -6.290120274e+00 2.92 -6.242080196e+00 -6.242080196e+00 2.94 -6.190830482e+00 -6.190830482e+00 2.96 -6.136618483e+00 -6.136618483e+00 2.98 -6.079679305e+00 -6.079679305e+00 3.00 -6.020236328e+00 -6.020236328e+00 3.02 -5.958501700e+00 -5.958501700e+00 3.04 -5.894676812e+00 -5.894676812e+00 3.06 -5.828952762e+00 -5.828952762e+00 3.08 -5.761510794e+00 -5.761510794e+00 3.10 -5.692522717e+00 -5.692522717e+00 3.12 -5.622151321e+00 -5.622151321e+00 3.14 -5.550550761e+00 -5.550550761e+00 3.16 -5.477866936e+00 -5.477866936e+00 3.18 -5.404237852e+00 -5.404237852e+00 3.20 -5.329793965e+00 -5.329793965e+00 3.22 -5.254658517e+00 -5.254658517e+00 3.24 -5.178947856e+00 -5.178947856e+00 3.26 -5.102771745e+00 -5.102771745e+00 3.28 -5.026233651e+00 -5.026233651e+00 3.30 -4.949431035e+00 -4.949431035e+00 3.32 -4.872455623e+00 -4.872455623e+00 3.34 -4.795393662e+00 -4.795393662e+00 3.36 -4.718326176e+00 -4.718326176e+00 3.38 -4.641329204e+00 -4.641329204e+00 3.40 -4.564474032e+00 -4.564474032e+00 3.42 -4.487827411e+00 -4.487827411e+00 3.44 -4.411451773e+00 -4.411451773e+00 3.46 -4.335405432e+00 -4.335405432e+00 3.48 -4.259742778e+00 -4.259742778e+00 3.50 -4.184514470e+00 -4.184514470e+00 3.52 -4.109767608e+00 -4.109767608e+00 3.54 -4.035545907e+00 -4.035545907e+00 3.56 -3.961889866e+00 -3.961889866e+00 3.58 -3.888836918e+00 -3.888836918e+00 3.60 -3.816421589e+00 -3.816421589e+00 3.62 -3.744675637e+00 -3.744675637e+00 3.64 -3.673628194e+00 -3.673628194e+00 3.66 -3.603305896e+00 -3.603305896e+00 3.68 -3.533733014e+00 -3.533733014e+00 3.70 -3.464931571e+00 -3.464931571e+00 3.72 -3.396921461e+00 -3.396921461e+00 3.74 -3.329720562e+00 -3.329720562e+00 3.76 -3.263344838e+00 -3.263344838e+00 3.78 -3.197808447e+00 -3.197808447e+00 3.80 -3.133123831e+00 -3.133123831e+00 3.82 -3.069301816e+00 -3.069301816e+00 3.84 -3.006351699e+00 -3.006351699e+00 3.86 -2.944281332e+00 -2.944281332e+00 3.88 -2.883097203e+00 -2.883097203e+00 3.90 -2.822804518e+00 -2.822804518e+00 3.92 -2.763407268e+00 -2.763407268e+00 3.94 -2.704908310e+00 -2.704908310e+00 3.96 -2.647309424e+00 -2.647309424e+00 3.98 -2.590611386e+00 -2.590611386e+00 4.00 -2.534814027e+00 -2.534814027e+00 4.02 -2.479916289e+00 -2.479916289e+00 4.04 -2.425916286e+00 -2.425916286e+00 4.06 -2.372811357e+00 -2.372811357e+00 4.08 -2.320598114e+00 -2.320598114e+00 4.10 -2.269272493e+00 -2.269272493e+00 4.12 -2.218829801e+00 -2.218829801e+00 4.14 -2.169264761e+00 -2.169264761e+00 4.16 -2.120571550e+00 -2.120571550e+00 4.18 -2.072743847e+00 -2.072743847e+00 4.20 -2.025774863e+00 -2.025774863e+00 4.22 -1.979657383e+00 -1.979657383e+00 4.24 -1.934383800e+00 -1.934383800e+00 4.26 -1.889946147e+00 -1.889946147e+00 4.28 -1.846336129e+00 -1.846336129e+00 4.30 -1.803545154e+00 -1.803545154e+00 4.32 -1.761564359e+00 -1.761564359e+00 4.34 -1.720384641e+00 -1.720384641e+00 4.36 -1.679996680e+00 -1.679996680e+00 4.38 -1.640390963e+00 -1.640390963e+00 4.40 -1.601557811e+00 -1.601557811e+00 4.42 -1.563487396e+00 -1.563487396e+00 4.44 -1.526169766e+00 -1.526169766e+00 4.46 -1.489594864e+00 -1.489594864e+00 4.48 -1.453752544e+00 -1.453752544e+00 4.50 -1.418632593e+00 -1.418632593e+00 4.52 -1.384224745e+00 -1.384224745e+00 4.54 -1.350518696e+00 -1.350518696e+00 4.56 -1.317504121e+00 -1.317504121e+00 4.58 -1.285170687e+00 -1.285170687e+00 4.60 -1.253508066e+00 -1.253508066e+00 4.62 -1.222505947e+00 -1.222505947e+00 4.64 -1.192154045e+00 -1.192154045e+00 4.66 -1.162442117e+00 -1.162442117e+00 4.68 -1.133359965e+00 -1.133359965e+00 4.70 -1.104897449e+00 -1.104897449e+00 4.72 -1.077044491e+00 -1.077044491e+00 4.74 -1.049791086e+00 -1.049791086e+00 4.76 -1.023127305e+00 -1.023127305e+00 4.78 -9.970433032e-01 -9.970433032e-01 4.80 -9.715293205e-01 -9.715293205e-01 4.82 -9.465756885e-01 -9.465756885e-01 4.84 -9.221728320e-01 -9.221728320e-01 4.86 -8.983112716e-01 -8.983112716e-01 4.88 -8.749816252e-01 -8.749816252e-01 4.90 -8.521746085e-01 -8.521746085e-01 4.92 -8.298810357e-01 -8.298810357e-01 4.94 -8.080918190e-01 -8.080918190e-01 4.96 -7.867979673e-01 -7.867979673e-01 4.98 -7.659905860e-01 -7.659905860e-01 5.00 -7.456608742e-01 -7.456608742e-01 5.02 -7.258001239e-01 -7.258001239e-01 5.04 -7.063997173e-01 -7.063997173e-01 5.06 -6.874511251e-01 -6.874511251e-01 5.08 -6.689459042e-01 -6.689459042e-01 5.10 -6.508756962e-01 -6.508756962e-01 5.12 -6.332121603e-01 -6.332121603e-01 5.14 -6.146211867e-01 -6.146211867e-01 5.16 -5.890842537e-01 -5.890842537e-01 5.18 -5.461350126e-01 -5.461350126e-01 5.20 -5.060406429e-01 -5.060406429e-01 5.22 -4.925380886e-01 -4.925380886e-01 5.24 -4.793409667e-01 -4.793409667e-01 5.26 -4.664434333e-01 -4.664434333e-01 5.28 -4.538397574e-01 -4.538397574e-01 5.30 -4.415243213e-01 -4.415243213e-01 5.32 -4.294916202e-01 -4.294916202e-01 5.34 -4.177362629e-01 -4.177362629e-01 5.36 -4.062529707e-01 -4.062529707e-01 5.38 -3.950365775e-01 -3.950365775e-01 5.40 -3.840820286e-01 -3.840820286e-01 5.42 -3.733843796e-01 -3.733843796e-01 5.44 -3.629387954e-01 -3.629387954e-01 5.46 -3.527405482e-01 -3.527405482e-01 5.48 -3.427850159e-01 -3.427850159e-01 5.50 -3.330676795e-01 -3.330676795e-01 5.52 -3.235841210e-01 -3.235841210e-01 5.54 -3.143300204e-01 -3.143300204e-01 5.56 -3.053011526e-01 -3.053011526e-01 5.58 -2.964933838e-01 -2.964933838e-01 5.60 -2.879026681e-01 -2.879026681e-01 5.62 -2.795250433e-01 -2.795250433e-01 5.64 -2.713566266e-01 -2.713566266e-01 5.66 -2.633936101e-01 -2.633936101e-01 5.68 -2.556322562e-01 -2.556322562e-01 5.70 -2.480688921e-01 -2.480688921e-01 5.72 -2.406999056e-01 -2.406999056e-01 5.74 -2.335217391e-01 -2.335217391e-01 5.76 -2.265308843e-01 -2.265308843e-01 5.78 -2.197238774e-01 -2.197238774e-01 5.80 -2.130972934e-01 -2.130972934e-01 5.82 -2.066477408e-01 -2.066477408e-01 5.84 -2.003718567e-01 -2.003718567e-01 5.86 -1.942663018e-01 -1.942663018e-01 5.88 -1.883277559e-01 -1.883277559e-01 5.90 -1.825529135e-01 -1.825529135e-01 5.92 -1.764799923e-01 -1.764799923e-01 5.94 -1.644322639e-01 -1.644322639e-01 5.96 -1.326572436e-01 -1.326572436e-01 5.98 -6.768230449e-02 -6.768230449e-02 6.00 -1.311847610e-23 -2.376964581e-23