# 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 = Au2PbTa # 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 4.527502652e+02 4.527502652e+02 1.30 4.221548860e+02 4.221548860e+02 1.32 3.937246464e+02 3.937246464e+02 1.34 3.672892374e+02 3.672892374e+02 1.36 3.426888226e+02 3.426888226e+02 1.38 3.197749172e+02 3.197749172e+02 1.40 2.984119831e+02 2.984119831e+02 1.42 2.784783580e+02 2.784783580e+02 1.44 2.598664599e+02 2.598664599e+02 1.46 2.424821835e+02 2.424821835e+02 1.48 2.262431232e+02 2.262431232e+02 1.50 2.110757582e+02 2.110757582e+02 1.52 1.969123483e+02 1.969123483e+02 1.54 1.836883166e+02 1.836883166e+02 1.56 1.713406774e+02 1.713406774e+02 1.58 1.598076816e+02 1.598076816e+02 1.60 1.490294998e+02 1.490294998e+02 1.62 1.389493728e+02 1.389493728e+02 1.64 1.295146081e+02 1.295146081e+02 1.66 1.206770496e+02 1.206770496e+02 1.68 1.123930020e+02 1.123930020e+02 1.70 1.046228058e+02 1.046228058e+02 1.72 9.733032327e+01 9.733032327e+01 1.74 9.048248881e+01 9.048248881e+01 1.76 8.404895230e+01 8.404895230e+01 1.78 7.800173726e+01 7.800173726e+01 1.80 7.231489433e+01 7.231489433e+01 1.82 6.696562123e+01 6.696562123e+01 1.84 6.193461936e+01 6.193461936e+01 1.86 5.721235042e+01 5.721235042e+01 1.88 5.279804811e+01 5.279804811e+01 1.90 4.867397119e+01 4.867397119e+01 1.92 4.482260229e+01 4.482260229e+01 1.94 4.122830105e+01 4.122830105e+01 1.96 3.787687295e+01 3.787687295e+01 1.98 3.475508994e+01 3.475508994e+01 2.00 3.185026238e+01 3.185026238e+01 2.02 2.914992895e+01 2.914992895e+01 2.04 2.664169195e+01 2.664169195e+01 2.06 2.431320036e+01 2.431320036e+01 2.08 2.215225611e+01 2.215225611e+01 2.10 2.014700120e+01 2.014700120e+01 2.12 1.828611728e+01 1.828611728e+01 2.14 1.655899271e+01 1.655899271e+01 2.16 1.495581686e+01 1.495581686e+01 2.18 1.346760087e+01 1.346760087e+01 2.20 1.208613680e+01 1.208613680e+01 2.22 1.080392554e+01 1.080392554e+01 2.24 9.614090455e+00 9.614090455e+00 2.26 8.510291956e+00 8.510291956e+00 2.28 7.486646450e+00 7.486646450e+00 2.30 6.537659125e+00 6.537659125e+00 2.32 5.658169028e+00 5.658169028e+00 2.34 4.843311437e+00 4.843311437e+00 2.36 4.088504940e+00 4.088504940e+00 2.38 3.389454141e+00 3.389454141e+00 2.40 2.742163101e+00 2.742163101e+00 2.42 2.142949100e+00 2.142949100e+00 2.44 1.588445856e+00 1.588445856e+00 2.46 1.075593222e+00 1.075593222e+00 2.48 6.016318292e-01 6.016318292e-01 2.50 1.641351094e-01 1.641351094e-01 2.52 -2.393337343e-01 -2.393337343e-01 2.54 -6.110509623e-01 -6.110509623e-01 2.56 -9.531237963e-01 -9.531237963e-01 2.58 -1.267522041e+00 -1.267522041e+00 2.60 -1.556098914e+00 -1.556098914e+00 2.62 -1.820601111e+00 -1.820601111e+00 2.64 -2.062582679e+00 -2.062582679e+00 2.66 -2.283328959e+00 -2.283328959e+00 2.68 -2.484067496e+00 -2.484067496e+00 2.70 -2.665982513e+00 -2.665982513e+00 2.72 -2.830203285e+00 -2.830203285e+00 2.74 -2.977798916e+00 -2.977798916e+00 2.76 -3.109777869e+00 -3.109777869e+00 2.78 -3.227090283e+00 -3.227090283e+00 2.80 -3.330631790e+00 -3.330631790e+00 2.82 -3.421247120e+00 -3.421247120e+00 2.84 -3.499734102e+00 -3.499734102e+00 2.86 -3.566847230e+00 -3.566847230e+00 2.88 -3.623301180e+00 -3.623301180e+00 2.90 -3.669774372e+00 -3.669774372e+00 2.92 -3.707017412e+00 -3.707017412e+00 2.94 -3.735647563e+00 -3.735647563e+00 2.96 -3.756133733e+00 -3.756133733e+00 2.98 -3.768948091e+00 -3.768948091e+00 3.00 -3.774564797e+00 -3.774564797e+00 3.02 -3.773458183e+00 -3.773458183e+00 3.04 -3.766098826e+00 -3.766098826e+00 3.06 -3.752952168e+00 -3.752952168e+00 3.08 -3.734466723e+00 -3.734466723e+00 3.10 -3.711064193e+00 -3.711064193e+00 3.12 -3.683131308e+00 -3.683131308e+00 3.14 -3.651026621e+00 -3.651026621e+00 3.16 -3.615076472e+00 -3.615076472e+00 3.18 -3.575577501e+00 -3.575577501e+00 3.20 -3.532799337e+00 -3.532799337e+00 3.22 -3.486989462e+00 -3.486989462e+00 3.24 -3.438378871e+00 -3.438378871e+00 3.26 -3.387187768e+00 -3.387187768e+00 3.28 -3.333659812e+00 -3.333659812e+00 3.30 -3.278027901e+00 -3.278027901e+00 3.32 -3.220411185e+00 -3.220411185e+00 3.34 -3.160953240e+00 -3.160953240e+00 3.36 -3.099825265e+00 -3.099825265e+00 3.38 -3.037220050e+00 -3.037220050e+00 3.40 -2.973329630e+00 -2.973329630e+00 3.42 -2.908328650e+00 -2.908328650e+00 3.44 -2.842396853e+00 -2.842396853e+00 3.46 -2.775712655e+00 -2.775712655e+00 3.48 -2.708443708e+00 -2.708443708e+00 3.50 -2.640740255e+00 -2.640740255e+00 3.52 -2.572731400e+00 -2.572731400e+00 3.54 -2.504524170e+00 -2.504524170e+00 3.56 -2.436205006e+00 -2.436205006e+00 3.58 -2.367843170e+00 -2.367843170e+00 3.60 -2.299495521e+00 -2.299495521e+00 3.62 -2.231212157e+00 -2.231212157e+00 3.64 -2.163042417e+00 -2.163042417e+00 3.66 -2.095040824e+00 -2.095040824e+00 3.68 -2.027272525e+00 -2.027272525e+00 3.70 -1.959817843e+00 -1.959817843e+00 3.72 -1.892775541e+00 -1.892775541e+00 3.74 -1.826264493e+00 -1.826264493e+00 3.76 -1.760423537e+00 -1.760423537e+00 3.78 -1.695409415e+00 -1.695409415e+00 3.80 -1.631392881e+00 -1.631392881e+00 3.82 -1.568553242e+00 -1.568553242e+00 3.84 -1.507071731e+00 -1.507071731e+00 3.86 -1.447124263e+00 -1.447124263e+00 3.88 -1.388874167e+00 -1.388874167e+00 3.90 -1.332465518e+00 -1.332465518e+00 3.92 -1.278017123e+00 -1.278017123e+00 3.94 -1.225620500e+00 -1.225620500e+00 3.96 -1.175334546e+00 -1.175334546e+00 3.98 -1.127187335e+00 -1.127187335e+00 4.00 -1.081176833e+00 -1.081176833e+00 4.02 -1.037273600e+00 -1.037273600e+00 4.04 -9.954245520e-01 -9.954245520e-01 4.06 -9.555573731e-01 -9.555573731e-01 4.08 -9.175852077e-01 -9.175852077e-01 4.10 -8.814102761e-01 -8.814102761e-01 4.12 -8.469326220e-01 -8.469326220e-01 4.14 -8.140471617e-01 -8.140471617e-01 4.16 -7.826518714e-01 -7.826518714e-01 4.18 -7.526492556e-01 -7.526492556e-01 4.20 -7.239484502e-01 -7.239484502e-01 4.22 -6.964666767e-01 -6.964666767e-01 4.24 -6.701300591e-01 -6.701300591e-01 4.26 -6.448738221e-01 -6.448738221e-01 4.28 -6.206419127e-01 -6.206419127e-01 4.30 -5.973861143e-01 -5.973861143e-01 4.32 -5.750647540e-01 -5.750647540e-01 4.34 -5.536411413e-01 -5.536411413e-01 4.36 -5.330818988e-01 -5.330818988e-01 4.38 -5.133553554e-01 -5.133553554e-01 4.40 -4.944301522e-01 -4.944301522e-01 4.42 -4.762741772e-01 -4.762741772e-01 4.44 -4.588538875e-01 -4.588538875e-01 4.46 -4.421340218e-01 -4.421340218e-01 4.48 -4.260776563e-01 -4.260776563e-01 4.50 -4.106465217e-01 -4.106465217e-01 4.52 -3.958014890e-01 -3.958014890e-01 4.54 -3.815031310e-01 -3.815031310e-01 4.56 -3.677122873e-01 -3.677122873e-01 4.58 -3.543905812e-01 -3.543905812e-01 4.60 -3.415008618e-01 -3.415008618e-01 4.62 -3.290075643e-01 -3.290075643e-01 4.64 -3.168769987e-01 -3.168769987e-01 4.66 -3.050775828e-01 -3.050775828e-01 4.68 -2.935800435e-01 -2.935800435e-01 4.70 -2.823576071e-01 -2.823576071e-01 4.72 -2.713861976e-01 -2.713861976e-01 4.74 -2.606446555e-01 -2.606446555e-01 4.76 -2.501149806e-01 -2.501149806e-01 4.78 -2.397825968e-01 -2.397825968e-01 4.80 -2.296358634e-01 -2.296358634e-01 4.82 -2.196694881e-01 -2.196694881e-01 4.84 -2.098797953e-01 -2.098797953e-01 4.86 -2.002682837e-01 -2.002682837e-01 4.88 -1.908407106e-01 -1.908407106e-01 4.90 -1.816069094e-01 -1.816069094e-01 4.92 -1.725804056e-01 -1.725804056e-01 4.94 -1.637778175e-01 -1.637778175e-01 4.96 -1.552180480e-01 -1.552180480e-01 4.98 -1.469212994e-01 -1.469212994e-01 5.00 -1.389079695e-01 -1.389079695e-01 5.02 -1.311975097e-01 -1.311975097e-01 5.04 -1.238073289e-01 -1.238073289e-01 5.06 -1.167518394e-01 -1.167518394e-01 5.08 -1.100417229e-01 -1.100417229e-01 5.10 -1.036834633e-01 -1.036834633e-01 5.12 -9.767916945e-02 -9.767916945e-02 5.14 -9.202667134e-02 -9.202667134e-02 5.16 -8.671986330e-02 -8.671986330e-02 5.18 -8.174922292e-02 -8.174922292e-02 5.20 -7.710240282e-02 -7.710240282e-02 5.22 -7.276441643e-02 -7.276441643e-02 5.24 -6.871968195e-02 -6.871968195e-02 5.26 -6.495189104e-02 -6.495189104e-02 5.28 -6.144423483e-02 -6.144423483e-02 5.30 -5.817986533e-02 -5.817986533e-02 5.32 -5.514223376e-02 -5.514223376e-02 5.34 -5.231531767e-02 -5.231531767e-02 5.36 -4.968368829e-02 -4.968368829e-02 5.38 -4.723260997e-02 -4.723260997e-02 5.40 -4.494831241e-02 -4.494831241e-02 5.42 -4.281774134e-02 -4.281774134e-02 5.44 -4.082853998e-02 -4.082853998e-02 5.46 -3.896903509e-02 -3.896903509e-02 5.48 -3.722822169e-02 -3.722822169e-02 5.50 -3.559574929e-02 -3.559574929e-02 5.52 -3.406190977e-02 -3.406190977e-02 5.54 -3.261762624e-02 -3.261762624e-02 5.56 -3.125444129e-02 -3.125444129e-02 5.58 -2.996450343e-02 -2.996450343e-02 5.60 -2.874055096e-02 -2.874055096e-02 5.62 -2.757589278e-02 -2.757589278e-02 5.64 -2.646438632e-02 -2.646438632e-02 5.66 -2.540041356e-02 -2.540041356e-02 5.68 -2.437885582e-02 -2.437885582e-02 5.70 -2.339506830e-02 -2.339506830e-02 5.72 -2.244485558e-02 -2.244485558e-02 5.74 -2.152444890e-02 -2.152444890e-02 5.76 -2.063048606e-02 -2.063048606e-02 5.78 -1.975999447e-02 -1.975999447e-02 5.80 -1.891037760e-02 -1.891037760e-02 5.82 -1.807940481e-02 -1.807940481e-02 5.84 -1.726520429e-02 -1.726520429e-02 5.86 -1.646625841e-02 -1.646625841e-02 5.88 -1.568140065e-02 -1.568140065e-02 5.90 -1.490981280e-02 -1.490981280e-02 5.92 -1.415102112e-02 -1.415102112e-02 5.94 -1.340487504e-02 -1.340487504e-02 5.96 -1.267148317e-02 -1.267148317e-02 5.98 -1.195135401e-02 -1.195135401e-02 6.00 -1.124529837e-02 -1.124529837e-02