# 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 = Au2TiZr # 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 3.848841058e+02 3.848841058e+02 1.30 3.581169872e+02 3.581169872e+02 1.32 3.332821929e+02 3.332821929e+02 1.34 3.102268038e+02 3.102268038e+02 1.36 2.888099310e+02 2.888099310e+02 1.38 2.689026411e+02 2.689026411e+02 1.40 2.503881325e+02 2.503881325e+02 1.42 2.331611191e+02 2.331611191e+02 1.44 2.171262746e+02 2.171262746e+02 1.46 2.021958639e+02 2.021958639e+02 1.48 1.882877828e+02 1.882877828e+02 1.50 1.753253444e+02 1.753253444e+02 1.52 1.632382794e+02 1.632382794e+02 1.54 1.519631222e+02 1.519631222e+02 1.56 1.414423849e+02 1.414423849e+02 1.58 1.316229256e+02 1.316229256e+02 1.60 1.224547577e+02 1.224547577e+02 1.62 1.138907198e+02 1.138907198e+02 1.64 1.058868071e+02 1.058868071e+02 1.66 9.840246026e+01 9.840246026e+01 1.68 9.140066866e+01 9.140066866e+01 1.70 8.484784153e+01 8.484784153e+01 1.72 7.871344153e+01 7.871344153e+01 1.74 7.296944539e+01 7.296944539e+01 1.76 6.758984451e+01 6.758984451e+01 1.78 6.255033124e+01 6.255033124e+01 1.80 5.782817131e+01 5.782817131e+01 1.82 5.340210350e+01 5.340210350e+01 1.84 4.925237452e+01 4.925237452e+01 1.86 4.536078789e+01 4.536078789e+01 1.88 4.171076424e+01 4.171076424e+01 1.90 3.828748567e+01 3.828748567e+01 1.92 3.508499781e+01 3.508499781e+01 1.94 3.210388823e+01 3.210388823e+01 1.96 2.932987668e+01 2.932987668e+01 1.98 2.674909028e+01 2.674909028e+01 2.00 2.434834617e+01 2.434834617e+01 2.02 2.211517170e+01 2.211517170e+01 2.04 2.003788538e+01 2.003788538e+01 2.06 1.810566671e+01 1.810566671e+01 2.08 1.630856947e+01 1.630856947e+01 2.10 1.463749948e+01 1.463749948e+01 2.12 1.308411385e+01 1.308411385e+01 2.14 1.164071190e+01 1.164071190e+01 2.16 1.030010897e+01 1.030010897e+01 2.18 9.055534601e+00 9.055534601e+00 2.20 7.900583152e+00 7.900583152e+00 2.22 6.829191151e+00 6.829191151e+00 2.24 5.835645300e+00 5.835645300e+00 2.26 4.914604700e+00 4.914604700e+00 2.28 4.061115568e+00 4.061115568e+00 2.30 3.270630994e+00 3.270630994e+00 2.32 2.538993223e+00 2.538993223e+00 2.34 1.862378915e+00 1.862378915e+00 2.36 1.237255009e+00 1.237255009e+00 2.38 6.603251028e-01 6.603251028e-01 2.40 1.284931370e-01 1.284931370e-01 2.42 -3.611627024e-01 -3.611627024e-01 2.44 -8.113988531e-01 -8.113988531e-01 2.46 -1.224816803e+00 -1.224816803e+00 2.48 -1.603866378e+00 -1.603866378e+00 2.50 -1.950851172e+00 -1.950851172e+00 2.52 -2.267938844e+00 -2.267938844e+00 2.54 -2.557176490e+00 -2.557176490e+00 2.56 -2.820506771e+00 -2.820506771e+00 2.58 -3.059778628e+00 -3.059778628e+00 2.60 -3.276748588e+00 -3.276748588e+00 2.62 -3.473073300e+00 -3.473073300e+00 2.64 -3.650324239e+00 -3.650324239e+00 2.66 -3.809964402e+00 -3.809964402e+00 2.68 -3.953214779e+00 -3.953214779e+00 2.70 -4.081188833e+00 -4.081188833e+00 2.72 -4.194907948e+00 -4.194907948e+00 2.74 -4.295312779e+00 -4.295312779e+00 2.76 -4.383274923e+00 -4.383274923e+00 2.78 -4.459605113e+00 -4.459605113e+00 2.80 -4.525026432e+00 -4.525026432e+00 2.82 -4.580129367e+00 -4.580129367e+00 2.84 -4.625415242e+00 -4.625415242e+00 2.86 -4.661355531e+00 -4.661355531e+00 2.88 -4.688430453e+00 -4.688430453e+00 2.90 -4.707124999e+00 -4.707124999e+00 2.92 -4.717925885e+00 -4.717925885e+00 2.94 -4.721319143e+00 -4.721319143e+00 2.96 -4.717788427e+00 -4.717788427e+00 2.98 -4.707807422e+00 -4.707807422e+00 3.00 -4.691780289e+00 -4.691780289e+00 3.02 -4.670149611e+00 -4.670149611e+00 3.04 -4.643370155e+00 -4.643370155e+00 3.06 -4.611724397e+00 -4.611724397e+00 3.08 -4.575510992e+00 -4.575510992e+00 3.10 -4.535047582e+00 -4.535047582e+00 3.12 -4.490656049e+00 -4.490656049e+00 3.14 -4.442658882e+00 -4.442658882e+00 3.16 -4.391364485e+00 -4.391364485e+00 3.18 -4.337069905e+00 -4.337069905e+00 3.20 -4.280055986e+00 -4.280055986e+00 3.22 -4.220581390e+00 -4.220581390e+00 3.24 -4.158893838e+00 -4.158893838e+00 3.26 -4.095235179e+00 -4.095235179e+00 3.28 -4.029843414e+00 -4.029843414e+00 3.30 -3.962953582e+00 -3.962953582e+00 3.32 -3.894796812e+00 -3.894796812e+00 3.34 -3.825597414e+00 -3.825597414e+00 3.36 -3.755568673e+00 -3.755568673e+00 3.38 -3.684908596e+00 -3.684908596e+00 3.40 -3.613795955e+00 -3.613795955e+00 3.42 -3.542393380e+00 -3.542393380e+00 3.44 -3.470842283e+00 -3.470842283e+00 3.46 -3.399270296e+00 -3.399270296e+00 3.48 -3.327793723e+00 -3.327793723e+00 3.50 -3.256521021e+00 -3.256521021e+00 3.52 -3.185555343e+00 -3.185555343e+00 3.54 -3.114995704e+00 -3.114995704e+00 3.56 -3.044936653e+00 -3.044936653e+00 3.58 -2.975466682e+00 -2.975466682e+00 3.60 -2.906665891e+00 -2.906665891e+00 3.62 -2.838603593e+00 -2.838603593e+00 3.64 -2.771336529e+00 -2.771336529e+00 3.66 -2.704908158e+00 -2.704908158e+00 3.68 -2.639349208e+00 -2.639349208e+00 3.70 -2.574679386e+00 -2.574679386e+00 3.72 -2.510909948e+00 -2.510909948e+00 3.74 -2.448046782e+00 -2.448046782e+00 3.76 -2.386093640e+00 -2.386093640e+00 3.78 -2.325055211e+00 -2.325055211e+00 3.80 -2.264939722e+00 -2.264939722e+00 3.82 -2.205760791e+00 -2.205760791e+00 3.84 -2.147538263e+00 -2.147538263e+00 3.86 -2.090297866e+00 -2.090297866e+00 3.88 -2.034069645e+00 -2.034069645e+00 3.90 -1.978885404e+00 -1.978885404e+00 3.92 -1.924774036e+00 -1.924774036e+00 3.94 -1.871764804e+00 -1.871764804e+00 3.96 -1.819874618e+00 -1.819874618e+00 3.98 -1.769113603e+00 -1.769113603e+00 4.00 -1.719482758e+00 -1.719482758e+00 4.02 -1.670974566e+00 -1.670974566e+00 4.04 -1.623574390e+00 -1.623574390e+00 4.06 -1.577262290e+00 -1.577262290e+00 4.08 -1.532014955e+00 -1.532014955e+00 4.10 -1.487803705e+00 -1.487803705e+00 4.12 -1.444612000e+00 -1.444612000e+00 4.14 -1.402411560e+00 -1.402411560e+00 4.16 -1.361181047e+00 -1.361181047e+00 4.18 -1.320902075e+00 -1.320902075e+00 4.20 -1.281559693e+00 -1.281559693e+00 4.22 -1.243142612e+00 -1.243142612e+00 4.24 -1.205643203e+00 -1.205643203e+00 4.26 -1.169057212e+00 -1.169057212e+00 4.28 -1.133383207e+00 -1.133383207e+00 4.30 -1.098621759e+00 -1.098621759e+00 4.32 -1.064774393e+00 -1.064774393e+00 4.34 -1.031842393e+00 -1.031842393e+00 4.36 -9.998255685e-01 -9.998255685e-01 4.38 -9.687211038e-01 -9.687211038e-01 4.40 -9.385226130e-01 -9.385226130e-01 4.42 -9.092194833e-01 -9.092194833e-01 4.44 -8.807965608e-01 -8.807965608e-01 4.46 -8.532341764e-01 -8.532341764e-01 4.48 -8.265084688e-01 -8.265084688e-01 4.50 -8.005919327e-01 -8.005919327e-01 4.52 -7.754541067e-01 -7.754541067e-01 4.54 -7.510623187e-01 -7.510623187e-01 4.56 -7.273824224e-01 -7.273824224e-01 4.58 -7.043794764e-01 -7.043794764e-01 4.60 -6.820183443e-01 -6.820183443e-01 4.62 -6.602642056e-01 -6.602642056e-01 4.64 -6.390829905e-01 -6.390829905e-01 4.66 -6.184417529e-01 -6.184417529e-01 4.68 -5.983090045e-01 -5.983090045e-01 4.70 -5.786550335e-01 -5.786550335e-01 4.72 -5.594522247e-01 -5.594522247e-01 4.74 -5.406753971e-01 -5.406753971e-01 4.76 -5.223021647e-01 -5.223021647e-01 4.78 -5.043133194e-01 -5.043133194e-01 4.80 -4.866900870e-01 -4.866900870e-01 4.82 -4.694275901e-01 -4.694275901e-01 4.84 -4.525146785e-01 -4.525146785e-01 4.86 -4.359485271e-01 -4.359485271e-01 4.88 -4.197309817e-01 -4.197309817e-01 4.90 -4.038685060e-01 -4.038685060e-01 4.92 -3.883719065e-01 -3.883719065e-01 4.94 -3.732558039e-01 -3.732558039e-01 4.96 -3.585378405e-01 -3.585378405e-01 4.98 -3.442376426e-01 -3.442376426e-01 5.00 -3.303755826e-01 -3.303755826e-01 5.02 -3.169714221e-01 -3.169714221e-01 5.04 -3.040429351e-01 -3.040429351e-01 5.06 -2.916046256e-01 -2.916046256e-01 5.08 -2.796666494e-01 -2.796666494e-01 5.10 -2.682340291e-01 -2.682340291e-01 5.12 -2.573062224e-01 -2.573062224e-01 5.14 -2.468770599e-01 -2.468770599e-01 5.16 -2.369350325e-01 -2.369350325e-01 5.18 -2.274638735e-01 -2.274638735e-01 5.20 -2.184433575e-01 -2.184433575e-01 5.22 -2.098502356e-01 -2.098502356e-01 5.24 -2.016592186e-01 -2.016592186e-01 5.26 -1.938438544e-01 -1.938438544e-01 5.28 -1.863774280e-01 -1.863774280e-01 5.30 -1.792341702e-01 -1.792341702e-01 5.32 -1.723894861e-01 -1.723894861e-01 5.34 -1.658204701e-01 -1.658204701e-01 5.36 -1.595062981e-01 -1.595062981e-01 5.38 -1.534284700e-01 -1.534284700e-01 5.40 -1.475709141e-01 -1.475709141e-01 5.42 -1.419199620e-01 -1.419199620e-01 5.44 -1.364642101e-01 -1.364642101e-01 5.46 -1.311942834e-01 -1.311942834e-01 5.48 -1.261025253e-01 -1.261025253e-01 5.50 -1.211826371e-01 -1.211826371e-01 5.52 -1.164293026e-01 -1.164293026e-01 5.54 -1.118378270e-01 -1.118378270e-01 5.56 -1.074038212e-01 -1.074038212e-01 5.58 -1.031229566e-01 -1.031229566e-01 5.60 -9.899077381e-02 -9.899077381e-02 5.62 -9.500249356e-02 -9.500249356e-02 5.64 -9.115345037e-02 -9.115345037e-02 5.66 -8.743890832e-02 -8.743890832e-02 5.68 -8.385413006e-02 -8.385413006e-02 5.70 -8.039452438e-02 -8.039452438e-02 5.72 -7.705578189e-02 -7.705578189e-02 5.74 -7.383397633e-02 -7.383397633e-02 5.76 -7.072561581e-02 -7.072561581e-02 5.78 -6.772763613e-02 -6.772763613e-02 5.80 -6.483733714e-02 -6.483733714e-02 5.82 -6.205227048e-02 -6.205227048e-02 5.84 -5.937009352e-02 -5.937009352e-02 5.86 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