# 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 = MgTaTi2 # 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 3.709163215e+02 3.709163215e+02 1.30 3.438101850e+02 3.438101850e+02 1.32 3.187254892e+02 3.187254892e+02 1.34 2.954995531e+02 2.954995531e+02 1.36 2.739849859e+02 2.739849859e+02 1.38 2.540485089e+02 2.540485089e+02 1.40 2.355689698e+02 2.355689698e+02 1.42 2.184352505e+02 2.184352505e+02 1.44 2.025447291e+02 2.025447291e+02 1.46 1.878022246e+02 1.878022246e+02 1.48 1.741190297e+02 1.741190297e+02 1.50 1.614122041e+02 1.614122041e+02 1.52 1.496044979e+02 1.496044979e+02 1.54 1.386248376e+02 1.386248376e+02 1.56 1.284088942e+02 1.284088942e+02 1.58 1.188991883e+02 1.188991883e+02 1.60 1.100445108e+02 1.100445108e+02 1.62 1.017989259e+02 1.017989259e+02 1.64 9.412074268e+01 9.412074268e+01 1.66 8.697161883e+01 8.697161883e+01 1.68 8.031585909e+01 8.031585909e+01 1.70 7.412001096e+01 7.412001096e+01 1.72 6.835277629e+01 6.835277629e+01 1.74 6.298507020e+01 6.298507020e+01 1.76 5.798998104e+01 5.798998104e+01 1.78 5.334255117e+01 5.334255117e+01 1.80 4.901949266e+01 4.901949266e+01 1.82 4.499928334e+01 4.499928334e+01 1.84 4.126490617e+01 4.126490617e+01 1.86 3.779785192e+01 3.779785192e+01 1.88 3.457989177e+01 3.457989177e+01 1.90 3.159341140e+01 3.159341140e+01 1.92 2.882183908e+01 2.882183908e+01 1.94 2.624956132e+01 2.624956132e+01 1.96 2.386188944e+01 2.386188944e+01 1.98 2.164513165e+01 2.164513165e+01 2.00 1.958664998e+01 1.958664998e+01 2.02 1.767485752e+01 1.767485752e+01 2.04 1.589916573e+01 1.589916573e+01 2.06 1.424991920e+01 1.424991920e+01 2.08 1.271834110e+01 1.271834110e+01 2.10 1.129648218e+01 1.129648218e+01 2.12 9.977151191e+00 9.977151191e+00 2.14 8.753815029e+00 8.753815029e+00 2.16 7.620481281e+00 7.620481281e+00 2.18 6.571581186e+00 6.571581186e+00 2.20 5.601869254e+00 5.601869254e+00 2.22 4.706342153e+00 4.706342153e+00 2.24 3.880182101e+00 3.880182101e+00 2.26 3.118726126e+00 3.118726126e+00 2.28 2.417460021e+00 2.417460021e+00 2.30 1.772034124e+00 1.772034124e+00 2.32 1.178288216e+00 1.178288216e+00 2.34 6.322856582e-01 6.322856582e-01 2.36 1.303438236e-01 1.303438236e-01 2.38 -3.309416836e-01 -3.309416836e-01 2.40 -7.546871306e-01 -7.546871306e-01 2.42 -1.143726629e+00 -1.143726629e+00 2.44 -1.500629302e+00 -1.500629302e+00 2.46 -1.827724847e+00 -1.827724847e+00 2.48 -2.127131464e+00 -2.127131464e+00 2.50 -2.400783210e+00 -2.400783210e+00 2.52 -2.650379782e+00 -2.650379782e+00 2.54 -2.877548346e+00 -2.877548346e+00 2.56 -3.083900036e+00 -3.083900036e+00 2.58 -3.270904412e+00 -3.270904412e+00 2.60 -3.439907041e+00 -3.439907041e+00 2.62 -3.592145888e+00 -3.592145888e+00 2.64 -3.728767234e+00 -3.728767234e+00 2.66 -3.850837446e+00 -3.850837446e+00 2.68 -3.959324323e+00 -3.959324323e+00 2.70 -4.054992733e+00 -4.054992733e+00 2.72 -4.138545610e+00 -4.138545610e+00 2.74 -4.210675296e+00 -4.210675296e+00 2.76 -4.272089215e+00 -4.272089215e+00 2.78 -4.323508966e+00 -4.323508966e+00 2.80 -4.365476644e+00 -4.365476644e+00 2.82 -4.398514919e+00 -4.398514919e+00 2.84 -4.423138336e+00 -4.423138336e+00 2.86 -4.439851806e+00 -4.439851806e+00 2.88 -4.449150593e+00 -4.449150593e+00 2.90 -4.451520921e+00 -4.451520921e+00 2.92 -4.447440758e+00 -4.447440758e+00 2.94 -4.437331402e+00 -4.437331402e+00 2.96 -4.421475258e+00 -4.421475258e+00 2.98 -4.400166030e+00 -4.400166030e+00 3.00 -4.373735666e+00 -4.373735666e+00 3.02 -4.342546618e+00 -4.342546618e+00 3.04 -4.306979682e+00 -4.306979682e+00 3.06 -4.267419066e+00 -4.267419066e+00 3.08 -4.224233030e+00 -4.224233030e+00 3.10 -4.177759771e+00 -4.177759771e+00 3.12 -4.128297571e+00 -4.128297571e+00 3.14 -4.076104032e+00 -4.076104032e+00 3.16 -4.021399757e+00 -4.021399757e+00 3.18 -3.964378503e+00 -3.964378503e+00 3.20 -3.905217130e+00 -3.905217130e+00 3.22 -3.844084601e+00 -3.844084601e+00 3.24 -3.781148515e+00 -3.781148515e+00 3.26 -3.716578806e+00 -3.716578806e+00 3.28 -3.650548747e+00 -3.650548747e+00 3.30 -3.583233638e+00 -3.583233638e+00 3.32 -3.514807736e+00 -3.514807736e+00 3.34 -3.445440107e+00 -3.445440107e+00 3.36 -3.375290179e+00 -3.375290179e+00 3.38 -3.304503801e+00 -3.304503801e+00 3.40 -3.233210440e+00 -3.233210440e+00 3.42 -3.161522275e+00 -3.161522275e+00 3.44 -3.089556389e+00 -3.089556389e+00 3.46 -3.017385978e+00 -3.017385978e+00 3.48 -2.945047770e+00 -2.945047770e+00 3.50 -2.872583725e+00 -2.872583725e+00 3.52 -2.800041389e+00 -2.800041389e+00 3.54 -2.727473708e+00 -2.727473708e+00 3.56 -2.654937614e+00 -2.654937614e+00 3.58 -2.582475043e+00 -2.582475043e+00 3.60 -2.510104924e+00 -2.510104924e+00 3.62 -2.437856619e+00 -2.437856619e+00 3.64 -2.365769290e+00 -2.365769290e+00 3.66 -2.293890468e+00 -2.293890468e+00 3.68 -2.222277398e+00 -2.222277398e+00 3.70 -2.151000326e+00 -2.151000326e+00 3.72 -2.080146497e+00 -2.080146497e+00 3.74 -2.009823674e+00 -2.009823674e+00 3.76 -1.940162135e+00 -1.940162135e+00 3.78 -1.871314511e+00 -1.871314511e+00 3.80 -1.803453151e+00 -1.803453151e+00 3.82 -1.736765140e+00 -1.736765140e+00 3.84 -1.671445360e+00 -1.671445360e+00 3.86 -1.607688259e+00 -1.607688259e+00 3.88 -1.545679131e+00 -1.545679131e+00 3.90 -1.485585759e+00 -1.485585759e+00 3.92 -1.427551039e+00 -1.427551039e+00 3.94 -1.371688241e+00 -1.371688241e+00 3.96 -1.318076569e+00 -1.318076569e+00 3.98 -1.266760875e+00 -1.266760875e+00 4.00 -1.217752436e+00 -1.217752436e+00 4.02 -1.171031677e+00 -1.171031677e+00 4.04 -1.126552145e+00 -1.126552145e+00 4.06 -1.084245233e+00 -1.084245233e+00 4.08 -1.044025183e+00 -1.044025183e+00 4.10 -1.005793528e+00 -1.005793528e+00 4.12 -9.694454736e-01 -9.694454736e-01 4.14 -9.348708214e-01 -9.348708214e-01 4.16 -9.019593176e-01 -9.019593176e-01 4.18 -8.706026480e-01 -8.706026480e-01 4.20 -8.406963513e-01 -8.406963513e-01 4.22 -8.121411575e-01 -8.121411575e-01 4.24 -7.848438413e-01 -7.848438413e-01 4.26 -7.587176812e-01 -7.587176812e-01 4.28 -7.336826111e-01 -7.336826111e-01 4.30 -7.096651427e-01 -7.096651427e-01 4.32 -6.865981236e-01 -6.865981236e-01 4.34 -6.644203854e-01 -6.644203854e-01 4.36 -6.430763230e-01 -6.430763230e-01 4.38 -6.225154377e-01 -6.225154377e-01 4.40 -6.026918660e-01 -6.026918660e-01 4.42 -5.835639128e-01 -5.835639128e-01 4.44 -5.650935982e-01 -5.650935982e-01 4.46 -5.472462283e-01 -5.472462283e-01 4.48 -5.299899933e-01 -5.299899933e-01 4.50 -5.132955971e-01 -5.132955971e-01 4.52 -4.971359204e-01 -4.971359204e-01 4.54 -4.814857181e-01 -4.814857181e-01 4.56 -4.663213513e-01 -4.663213513e-01 4.58 -4.516205543e-01 -4.516205543e-01 4.60 -4.373622356e-01 -4.373622356e-01 4.62 -4.235263124e-01 -4.235263124e-01 4.64 -4.100935789e-01 -4.100935789e-01 4.66 -3.970456072e-01 -3.970456072e-01 4.68 -3.843646810e-01 -3.843646810e-01 4.70 -3.720337634e-01 -3.720337634e-01 4.72 -3.600364983e-01 -3.600364983e-01 4.74 -3.483572466e-01 -3.483572466e-01 4.76 -3.369811596e-01 -3.369811596e-01 4.78 -3.258942884e-01 -3.258942884e-01 4.80 -3.150834694e-01 -3.150834694e-01 4.82 -3.045375872e-01 -3.045375872e-01 4.84 -2.942460770e-01 -2.942460770e-01 4.86 -2.842003346e-01 -2.842003346e-01 4.88 -2.743936163e-01 -2.743936163e-01 4.90 -2.648212255e-01 -2.648212255e-01 4.92 -2.554806400e-01 -2.554806400e-01 4.94 -2.463715474e-01 -2.463715474e-01 4.96 -2.374957565e-01 -2.374957565e-01 4.98 -2.288569592e-01 -2.288569592e-01 5.00 -2.204603351e-01 -2.204603351e-01 5.02 -2.123120065e-01 -2.123120065e-01 5.04 -2.044183804e-01 -2.044183804e-01 5.06 -1.967854301e-01 -1.967854301e-01 5.08 -1.894179868e-01 -1.894179868e-01 5.10 -1.823191142e-01 -1.823191142e-01 5.12 -1.754896287e-01 -1.754896287e-01 5.14 -1.689278082e-01 -1.689278082e-01 5.16 -1.626293045e-01 -1.626293045e-01 5.18 -1.565872495e-01 -1.565872495e-01 5.20 -1.507925178e-01 -1.507925178e-01 5.22 -1.452341035e-01 -1.452341035e-01 5.24 -1.398995547e-01 -1.398995547e-01 5.26 -1.347754214e-01 -1.347754214e-01 5.28 -1.298476776e-01 -1.298476776e-01 5.30 -1.251020916e-01 -1.251020916e-01 5.32 -1.205245324e-01 -1.205245324e-01 5.34 -1.161012060e-01 -1.161012060e-01 5.36 -1.118188270e-01 -1.118188270e-01 5.38 -1.076647327e-01 -1.076647327e-01 5.40 -1.036269463e-01 -1.036269463e-01 5.42 -9.969415512e-02 -9.969415512e-02 5.44 -9.585584810e-02 -9.585584810e-02 5.46 -9.210227384e-02 -9.210227384e-02 5.48 -8.842441381e-02 -8.842441381e-02 5.50 -8.481399658e-02 -8.481399658e-02 5.52 -8.126353048e-02 -8.126353048e-02 5.54 -7.776636114e-02 -7.776636114e-02 5.56 -7.431675777e-02 -7.431675777e-02 5.58 -7.091002800e-02 -7.091002800e-02 5.60 -6.754265721e-02 -6.754265721e-02 5.62 -6.421246338e-02 -6.421246338e-02 5.64 -6.091875380e-02 -6.091875380e-02 5.66 -5.766246633e-02 -5.766246633e-02 5.68 -5.444627278e-02 -5.444627278e-02 5.70 -5.127462376e-02 -5.127462376e-02 5.72 -4.815371576e-02 -4.815371576e-02 5.74 -4.509136153e-02 -4.509136153e-02 5.76 -4.209675618e-02 -4.209675618e-02 5.78 -3.918014224e-02 -3.918014224e-02 5.80 -3.635237653e-02 -3.635237653e-02 5.82 -3.362443637e-02 -3.362443637e-02 5.84 -3.100689465e-02 -3.100689465e-02 5.86 -2.850940214e-02 -2.850940214e-02 5.88 -2.614022013e-02 -2.614022013e-02 5.90 -2.390584014e-02 -2.390584014e-02 5.92 -2.181047184e-02 -2.181047184e-02 5.94 -1.985578453e-02 -1.985578453e-02 5.96 -1.804231736e-02 -1.804231736e-02 5.98 -1.636848040e-02 -1.636848040e-02 6.00 -1.483069612e-02 -1.483069612e-02