# 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 = Au2FeTa # 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 3.453009903e+02 3.453009903e+02 1.30 3.194849383e+02 3.194849383e+02 1.32 2.956347887e+02 2.956347887e+02 1.34 2.735950452e+02 2.735950452e+02 1.36 2.532188583e+02 2.532188583e+02 1.38 2.343687769e+02 2.343687769e+02 1.40 2.169180143e+02 2.169180143e+02 1.42 2.007509010e+02 2.007509010e+02 1.44 1.857625321e+02 1.857625321e+02 1.46 1.718579546e+02 1.718579546e+02 1.48 1.589512717e+02 1.589512717e+02 1.50 1.469650414e+02 1.469650414e+02 1.52 1.358298065e+02 1.358298065e+02 1.54 1.254831281e+02 1.254831281e+02 1.56 1.158679658e+02 1.158679658e+02 1.58 1.069310526e+02 1.069310526e+02 1.60 9.862198425e+01 9.862198425e+01 1.62 9.089314818e+01 9.089314818e+01 1.64 8.370010545e+01 8.370010545e+01 1.66 7.700200977e+01 7.700200977e+01 1.68 7.076185423e+01 7.076185423e+01 1.70 6.494646891e+01 6.494646891e+01 1.72 5.952621904e+01 5.952621904e+01 1.74 5.447440737e+01 5.447440737e+01 1.76 4.976649977e+01 4.976649977e+01 1.78 4.538006014e+01 4.538006014e+01 1.80 4.129693100e+01 4.129693100e+01 1.82 3.749773957e+01 3.749773957e+01 1.84 3.398120472e+01 3.398120472e+01 1.86 3.073033205e+01 3.073033205e+01 1.88 2.772429249e+01 2.772429249e+01 1.90 2.494432101e+01 2.494432101e+01 1.92 2.237372700e+01 2.237372700e+01 1.94 1.999773430e+01 1.999773430e+01 1.96 1.780318280e+01 1.780318280e+01 1.98 1.577815657e+01 1.577815657e+01 2.00 1.391162065e+01 1.391162065e+01 2.02 1.219313325e+01 1.219313325e+01 2.04 1.061266295e+01 1.061266295e+01 2.06 9.160510455e+00 9.160510455e+00 2.08 7.827317205e+00 7.827317205e+00 2.10 6.604131450e+00 6.604131450e+00 2.12 5.482495123e+00 5.482495123e+00 2.14 4.454517064e+00 4.454517064e+00 2.16 3.512911210e+00 3.512911210e+00 2.18 2.650995114e+00 2.650995114e+00 2.20 1.862656829e+00 1.862656829e+00 2.22 1.142303009e+00 1.142303009e+00 2.24 4.847994697e-01 4.847994697e-01 2.26 -1.145886972e-01 -1.145886972e-01 2.28 -6.602530841e-01 -6.602530841e-01 2.30 -1.156290052e+00 -1.156290052e+00 2.32 -1.606536456e+00 -1.606536456e+00 2.34 -2.014589293e+00 -2.014589293e+00 2.36 -2.383808554e+00 -2.383808554e+00 2.38 -2.717307107e+00 -2.717307107e+00 2.40 -3.017935646e+00 -3.017935646e+00 2.42 -3.288211879e+00 -3.288211879e+00 2.44 -3.530375370e+00 -3.530375370e+00 2.46 -3.746680569e+00 -3.746680569e+00 2.48 -3.939130678e+00 -3.939130678e+00 2.50 -4.109516496e+00 -4.109516496e+00 2.52 -4.259475061e+00 -4.259475061e+00 2.54 -4.390536217e+00 -4.390536217e+00 2.56 -4.503973555e+00 -4.503973555e+00 2.58 -4.600826553e+00 -4.600826553e+00 2.60 -4.682188322e+00 -4.682188322e+00 2.62 -4.749184262e+00 -4.749184262e+00 2.64 -4.802926784e+00 -4.802926784e+00 2.66 -4.844474639e+00 -4.844474639e+00 2.68 -4.874803113e+00 -4.874803113e+00 2.70 -4.894789358e+00 -4.894789358e+00 2.72 -4.905213144e+00 -4.905213144e+00 2.74 -4.906769560e+00 -4.906769560e+00 2.76 -4.900088198e+00 -4.900088198e+00 2.78 -4.885753510e+00 -4.885753510e+00 2.80 -4.864322413e+00 -4.864322413e+00 2.82 -4.836388956e+00 -4.836388956e+00 2.84 -4.802589120e+00 -4.802589120e+00 2.86 -4.763314753e+00 -4.763314753e+00 2.88 -4.718955369e+00 -4.718955369e+00 2.90 -4.669913023e+00 -4.669913023e+00 2.92 -4.616591703e+00 -4.616591703e+00 2.94 -4.559386689e+00 -4.559386689e+00 2.96 -4.498676895e+00 -4.498676895e+00 2.98 -4.434819928e+00 -4.434819928e+00 3.00 -4.368138682e+00 -4.368138682e+00 3.02 -4.298858011e+00 -4.298858011e+00 3.04 -4.227097390e+00 -4.227097390e+00 3.06 -4.152976260e+00 -4.152976260e+00 3.08 -4.076618836e+00 -4.076618836e+00 3.10 -3.998150206e+00 -3.998150206e+00 3.12 -3.917693557e+00 -3.917693557e+00 3.14 -3.835369698e+00 -3.835369698e+00 3.16 -3.751299633e+00 -3.751299633e+00 3.18 -3.665610229e+00 -3.665610229e+00 3.20 -3.578442121e+00 -3.578442121e+00 3.22 -3.489958343e+00 -3.489958343e+00 3.24 -3.400351927e+00 -3.400351927e+00 3.26 -3.309850760e+00 -3.309850760e+00 3.28 -3.218718440e+00 -3.218718440e+00 3.30 -3.127250435e+00 -3.127250435e+00 3.32 -3.035765595e+00 -3.035765595e+00 3.34 -2.944593803e+00 -2.944593803e+00 3.36 -2.854061156e+00 -2.854061156e+00 3.38 -2.764474468e+00 -2.764474468e+00 3.40 -2.676106984e+00 -2.676106984e+00 3.42 -2.589186891e+00 -2.589186891e+00 3.44 -2.503889748e+00 -2.503889748e+00 3.46 -2.420335293e+00 -2.420335293e+00 3.48 -2.338588449e+00 -2.338588449e+00 3.50 -2.258663897e+00 -2.258663897e+00 3.52 -2.180533305e+00 -2.180533305e+00 3.54 -2.104134219e+00 -2.104134219e+00 3.56 -2.029379745e+00 -2.029379745e+00 3.58 -1.956168304e+00 -1.956168304e+00 3.60 -1.884392983e+00 -1.884392983e+00 3.62 -1.813950138e+00 -1.813950138e+00 3.64 -1.744747089e+00 -1.744747089e+00 3.66 -1.676708765e+00 -1.676708765e+00 3.68 -1.609783181e+00 -1.609783181e+00 3.70 -1.543945629e+00 -1.543945629e+00 3.72 -1.479201377e+00 -1.479201377e+00 3.74 -1.415586722e+00 -1.415586722e+00 3.76 -1.353168188e+00 -1.353168188e+00 3.78 -1.292039786e+00 -1.292039786e+00 3.80 -1.232318364e+00 -1.232318364e+00 3.82 -1.174137219e+00 -1.174137219e+00 3.84 -1.117638387e+00 -1.117638387e+00 3.86 -1.062964159e+00 -1.062964159e+00 3.88 -1.010248498e+00 -1.010248498e+00 3.90 -9.596090890e-01 -9.596090890e-01 3.92 -9.111406648e-01 -9.111406648e-01 3.94 -8.649101155e-01 -8.649101155e-01 3.96 -8.209536571e-01 -8.209536571e-01 3.98 -7.792761254e-01 -7.792761254e-01 4.00 -7.398522134e-01 -7.398522134e-01 4.02 -7.026293255e-01 -7.026293255e-01 4.04 -6.675316125e-01 -6.675316125e-01 4.06 -6.344647277e-01 -6.344647277e-01 4.08 -6.033208730e-01 -6.033208730e-01 4.10 -5.739837722e-01 -5.739837722e-01 4.12 -5.463333103e-01 -5.463333103e-01 4.14 -5.202496180e-01 -5.202496180e-01 4.16 -4.956165398e-01 -4.956165398e-01 4.18 -4.723243927e-01 -4.723243927e-01 4.20 -4.502720156e-01 -4.502720156e-01 4.22 -4.293681117e-01 -4.293681117e-01 4.24 -4.095319047e-01 -4.095319047e-01 4.26 -3.906931424e-01 -3.906931424e-01 4.28 -3.727915016e-01 -3.727915016e-01 4.30 -3.557754747e-01 -3.557754747e-01 4.32 -3.396008550e-01 -3.396008550e-01 4.34 -3.242289671e-01 -3.242289671e-01 4.36 -3.096248179e-01 -3.096248179e-01 4.38 -2.957553425e-01 -2.957553425e-01 4.40 -2.825879042e-01 -2.825879042e-01 4.42 -2.700891631e-01 -2.700891631e-01 4.44 -2.582243688e-01 -2.582243688e-01 4.46 -2.469570738e-01 -2.469570738e-01 4.48 -2.362492164e-01 -2.362492164e-01 4.50 -2.260614787e-01 -2.260614787e-01 4.52 -2.163536083e-01 -2.163536083e-01 4.54 -2.070851635e-01 -2.070851635e-01 4.56 -1.982168702e-01 -1.982168702e-01 4.58 -1.897103155e-01 -1.897103155e-01 4.60 -1.815284613e-01 -1.815284613e-01 4.62 -1.736360794e-01 -1.736360794e-01 4.64 -1.660000818e-01 -1.660000818e-01 4.66 -1.585897734e-01 -1.585897734e-01 4.68 -1.513770538e-01 -1.513770538e-01 4.70 -1.443365981e-01 -1.443365981e-01 4.72 -1.374460369e-01 -1.374460369e-01 4.74 -1.306861506e-01 -1.306861506e-01 4.76 -1.240410856e-01 -1.240410856e-01 4.78 -1.174985881e-01 -1.174985881e-01 4.80 -1.110502411e-01 -1.110502411e-01 4.82 -1.046916901e-01 -1.046916901e-01 4.84 -9.842280551e-02 -9.842280551e-02 4.86 -9.224776949e-02 -9.224776949e-02 4.88 -8.617502541e-02 -8.617502541e-02 4.90 -8.021705988e-02 -8.021705988e-02 4.92 -7.438998533e-02 -7.438998533e-02 4.94 -6.871290909e-02 -6.871290909e-02 4.96 -6.320709633e-02 -6.320709633e-02 4.98 -5.789495958e-02 -5.789495958e-02 5.00 -5.279893250e-02 -5.279893250e-02 5.02 -4.794030665e-02 -4.794030665e-02 5.04 -4.333811699e-02 -4.333811699e-02 5.06 -3.900816819e-02 -3.900816819e-02 5.08 -3.496228099e-02 -3.496228099e-02 5.10 -3.120780404e-02 -3.120780404e-02 5.12 -2.774741907e-02 -2.774741907e-02 5.14 -2.457922210e-02 -2.457922210e-02 5.16 -2.169705328e-02 -2.169705328e-02 5.18 -1.909102121e-02 -1.909102121e-02 5.20 -1.674811394e-02 -1.674811394e-02 5.22 -1.465247709e-02 -1.465247709e-02 5.24 -1.278735088e-02 -1.278735088e-02 5.26 -1.113509832e-02 -1.113509832e-02 5.28 -9.677560422e-03 -9.677560422e-03 5.30 -8.396616121e-03 -8.396616121e-03 5.32 -7.274624111e-03 -7.274624111e-03 5.34 -6.294751735e-03 -6.294751735e-03 5.36 -5.441202316e-03 -5.441202316e-03 5.38 -4.699355774e-03 -4.699355774e-03 5.40 -4.055838479e-03 -4.055838479e-03 5.42 -3.498537867e-03 -3.498537867e-03 5.44 -3.016575909e-03 -3.016575909e-03 5.46 -2.600253538e-03 -2.600253538e-03 5.48 -2.240976055e-03 -2.240976055e-03 5.50 -1.931167427e-03 -1.931167427e-03 5.52 -1.664179569e-03 -1.664179569e-03 5.54 -1.434201059e-03 -1.434201059e-03 5.56 -1.236168432e-03 -1.236168432e-03 5.58 -1.065682145e-03 -1.065682145e-03 5.60 -9.189284803e-04 -9.189284803e-04 5.62 -7.926080556e-04 -7.926080556e-04 5.64 -6.838711582e-04 -6.838711582e-04 5.66 -5.902598173e-04 -5.902598173e-04 5.68 -5.096563218e-04 -5.096563218e-04 5.70 -4.402377655e-04 -4.402377655e-04 5.72 -3.804361305e-04 -3.804361305e-04 5.74 -3.289033920e-04 -3.289033920e-04 5.76 -2.844811275e-04 -2.844811275e-04 5.78 -2.461741325e-04 -2.461741325e-04 5.80 -2.131275744e-04 -2.131275744e-04 5.82 -1.846072530e-04 -1.846072530e-04 5.84 -1.599825767e-04 -1.599825767e-04 5.86 -1.387119018e-04 -1.387119018e-04 5.88 -1.203299228e-04 -1.203299228e-04 5.90 -1.044368378e-04 -1.044368378e-04 5.92 -9.068904513e-05 -9.068904513e-05 5.94 -7.879116152e-05 -7.879116152e-05 5.96 -6.848917537e-05 -6.848917537e-05 5.98 -5.956457698e-05 -5.956457698e-05 6.00 -5.182932681e-05 -5.182932681e-05