# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--LAMMPS--ipr1 # composition = CrNi2Pd # 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 5.404908208e+03 5.404908208e+03 1.00 4.922055551e+03 4.922055551e+03 1.02 4.480179652e+03 4.480179652e+03 1.04 4.076226732e+03 4.076226732e+03 1.06 3.706868092e+03 3.706868092e+03 1.08 3.368619074e+03 3.368619074e+03 1.10 3.057486991e+03 3.057486991e+03 1.12 2.769510649e+03 2.769510649e+03 1.14 2.502316784e+03 2.502316784e+03 1.16 2.253841339e+03 2.253841339e+03 1.18 2.022072650e+03 2.022072650e+03 1.20 1.805291103e+03 1.805291103e+03 1.22 1.602235842e+03 1.602235842e+03 1.24 1.411925288e+03 1.411925288e+03 1.26 1.233432312e+03 1.233432312e+03 1.28 1.065870913e+03 1.065870913e+03 1.30 9.086024160e+02 9.086024160e+02 1.32 7.681811528e+02 7.681811528e+02 1.34 6.507952178e+02 6.507952178e+02 1.36 5.526120280e+02 5.526120280e+02 1.38 4.702878298e+02 4.702878298e+02 1.40 4.009911153e+02 4.009911153e+02 1.42 3.425607933e+02 3.425607933e+02 1.44 2.932506741e+02 2.932506741e+02 1.46 2.516017454e+02 2.516017454e+02 1.48 2.164118703e+02 2.164118703e+02 1.50 1.866445770e+02 1.866445770e+02 1.52 1.613891230e+02 1.613891230e+02 1.54 1.398705897e+02 1.398705897e+02 1.56 1.214771753e+02 1.214771753e+02 1.58 1.057304758e+02 1.057304758e+02 1.60 9.222733954e+01 9.222733954e+01 1.62 8.061965605e+01 8.061965605e+01 1.64 7.060423492e+01 7.060423492e+01 1.66 6.192287548e+01 6.192287548e+01 1.68 5.437762794e+01 5.437762794e+01 1.70 4.781149797e+01 4.781149797e+01 1.72 4.208607239e+01 4.208607239e+01 1.74 3.707909418e+01 3.707909418e+01 1.76 3.268388496e+01 3.268388496e+01 1.78 2.880639073e+01 2.880639073e+01 1.80 2.536244978e+01 2.536244978e+01 1.82 2.227871648e+01 2.227871648e+01 1.84 1.950112698e+01 1.950112698e+01 1.86 1.698850272e+01 1.698850272e+01 1.88 1.470700231e+01 1.470700231e+01 1.90 1.262621739e+01 1.262621739e+01 1.92 1.071978581e+01 1.071978581e+01 1.94 8.970988783e+00 8.970988783e+00 1.96 7.367675708e+00 7.367675708e+00 1.98 5.900018034e+00 5.900018034e+00 2.00 4.559748122e+00 4.559748122e+00 2.02 3.340176892e+00 3.340176892e+00 2.04 2.238573586e+00 2.238573586e+00 2.06 1.254484546e+00 1.254484546e+00 2.08 3.885520760e-01 3.885520760e-01 2.10 -3.573053513e-01 -3.573053513e-01 2.12 -9.831946452e-01 -9.831946452e-01 2.14 -1.498304299e+00 -1.498304299e+00 2.16 -1.915117908e+00 -1.915117908e+00 2.18 -2.247207000e+00 -2.247207000e+00 2.20 -2.507571537e+00 -2.507571537e+00 2.22 -2.708666760e+00 -2.708666760e+00 2.24 -2.863303030e+00 -2.863303030e+00 2.26 -2.984683163e+00 -2.984683163e+00 2.28 -3.085923781e+00 -3.085923781e+00 2.30 -3.177748085e+00 -3.177748085e+00 2.32 -3.261652241e+00 -3.261652241e+00 2.34 -3.336745805e+00 -3.336745805e+00 2.36 -3.401978981e+00 -3.401978981e+00 2.38 -3.456277605e+00 -3.456277605e+00 2.40 -3.498519629e+00 -3.498519629e+00 2.42 -3.528122341e+00 -3.528122341e+00 2.44 -3.546887916e+00 -3.546887916e+00 2.46 -3.557190141e+00 -3.557190141e+00 2.48 -3.561394932e+00 -3.561394932e+00 2.50 -3.561833549e+00 -3.561833549e+00 2.52 -3.560326819e+00 -3.560326819e+00 2.54 -3.557439633e+00 -3.557439633e+00 2.56 -3.553459997e+00 -3.553459997e+00 2.58 -3.548523158e+00 -3.548523158e+00 2.60 -3.542340800e+00 -3.542340800e+00 2.62 -3.533694322e+00 -3.533694322e+00 2.64 -3.522297015e+00 -3.522297015e+00 2.66 -3.508143969e+00 -3.508143969e+00 2.68 -3.491214018e+00 -3.491214018e+00 2.70 -3.471476139e+00 -3.471476139e+00 2.72 -3.448891205e+00 -3.448891205e+00 2.74 -3.423420659e+00 -3.423420659e+00 2.76 -3.395024455e+00 -3.395024455e+00 2.78 -3.363667661e+00 -3.363667661e+00 2.80 -3.329397975e+00 -3.329397975e+00 2.82 -3.292457472e+00 -3.292457472e+00 2.84 -3.253230676e+00 -3.253230676e+00 2.86 -3.212127845e+00 -3.212127845e+00 2.88 -3.169551189e+00 -3.169551189e+00 2.90 -3.125853982e+00 -3.125853982e+00 2.92 -3.081359540e+00 -3.081359540e+00 2.94 -3.036335294e+00 -3.036335294e+00 2.96 -2.991034959e+00 -2.991034959e+00 2.98 -2.945708831e+00 -2.945708831e+00 3.00 -2.900604357e+00 -2.900604357e+00 3.02 -2.855966309e+00 -2.855966309e+00 3.04 -2.812036805e+00 -2.812036805e+00 3.06 -2.769055312e+00 -2.769055312e+00 3.08 -2.727215108e+00 -2.727215108e+00 3.10 -2.686522900e+00 -2.686522900e+00 3.12 -2.646934249e+00 -2.646934249e+00 3.14 -2.608406153e+00 -2.608406153e+00 3.16 -2.570906500e+00 -2.570906500e+00 3.18 -2.534335569e+00 -2.534335569e+00 3.20 -2.498576920e+00 -2.498576920e+00 3.22 -2.463541627e+00 -2.463541627e+00 3.24 -2.429142624e+00 -2.429142624e+00 3.26 -2.395292815e+00 -2.395292815e+00 3.28 -2.361905088e+00 -2.361905088e+00 3.30 -2.328892335e+00 -2.328892335e+00 3.32 -2.296167459e+00 -2.296167459e+00 3.34 -2.263639251e+00 -2.263639251e+00 3.36 -2.231206939e+00 -2.231206939e+00 3.38 -2.198772024e+00 -2.198772024e+00 3.40 -2.166250747e+00 -2.166250747e+00 3.42 -2.133570740e+00 -2.133570740e+00 3.44 -2.100659998e+00 -2.100659998e+00 3.46 -2.067446585e+00 -2.067446585e+00 3.48 -2.033858646e+00 -2.033858646e+00 3.50 -1.999824402e+00 -1.999824402e+00 3.52 -1.965272162e+00 -1.965272162e+00 3.54 -1.930130318e+00 -1.930130318e+00 3.56 -1.894327351e+00 -1.894327351e+00 3.58 -1.857791832e+00 -1.857791832e+00 3.60 -1.820493280e+00 -1.820493280e+00 3.62 -1.782564740e+00 -1.782564740e+00 3.64 -1.744180206e+00 -1.744180206e+00 3.66 -1.705513759e+00 -1.705513759e+00 3.68 -1.666739564e+00 -1.666739564e+00 3.70 -1.628030757e+00 -1.628030757e+00 3.72 -1.589552633e+00 -1.589552633e+00 3.74 -1.551465484e+00 -1.551465484e+00 3.76 -1.513928527e+00 -1.513928527e+00 3.78 -1.477100960e+00 -1.477100960e+00 3.80 -1.441142033e+00 -1.441142033e+00 3.82 -1.406211036e+00 -1.406211036e+00 3.84 -1.372467283e+00 -1.372467283e+00 3.86 -1.340026409e+00 -1.340026409e+00 3.88 -1.308829251e+00 -1.308829251e+00 3.90 -1.278772931e+00 -1.278772931e+00 3.92 -1.249754525e+00 -1.249754525e+00 3.94 -1.221671049e+00 -1.221671049e+00 3.96 -1.194419417e+00 -1.194419417e+00 3.98 -1.167896429e+00 -1.167896429e+00 4.00 -1.141998711e+00 -1.141998711e+00 4.02 -1.116622688e+00 -1.116622688e+00 4.04 -1.091664539e+00 -1.091664539e+00 4.06 -1.067020125e+00 -1.067020125e+00 4.08 -1.042584962e+00 -1.042584962e+00 4.10 -1.018254083e+00 -1.018254083e+00 4.12 -9.939351920e-01 -9.939351920e-01 4.14 -9.695891314e-01 -9.695891314e-01 4.16 -9.451897304e-01 -9.451897304e-01 4.18 -9.207099933e-01 -9.207099933e-01 4.20 -8.961219457e-01 -8.961219457e-01 4.22 -8.713964692e-01 -8.713964692e-01 4.24 -8.465046032e-01 -8.465046032e-01 4.26 -8.214427719e-01 -8.214427719e-01 4.28 -7.962357729e-01 -7.962357729e-01 4.30 -7.709081057e-01 -7.709081057e-01 4.32 -7.454821944e-01 -7.454821944e-01 4.34 -7.199780652e-01 -7.199780652e-01 4.36 -6.944176267e-01 -6.944176267e-01 4.38 -6.688284263e-01 -6.688284263e-01 4.40 -6.432374127e-01 -6.432374127e-01 4.42 -6.176644578e-01 -6.176644578e-01 4.44 -5.921384529e-01 -5.921384529e-01 4.46 -5.666697707e-01 -5.666697707e-01 4.48 -5.412940663e-01 -5.412940663e-01 4.50 -5.159972688e-01 -5.159972688e-01 4.52 -4.908429916e-01 -4.908429916e-01 4.54 -4.657364817e-01 -4.657364817e-01 4.56 -4.405603753e-01 -4.405603753e-01 4.58 -4.161214385e-01 -4.161214385e-01 4.60 -3.929966365e-01 -3.929966365e-01 4.62 -3.712279067e-01 -3.712279067e-01 4.64 -3.492892695e-01 -3.492892695e-01 4.66 -3.262293245e-01 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-6.771728637e-04 -6.771728637e-04 5.20 -4.264412274e-04 -4.264412274e-04 5.22 -2.467831177e-04 -2.467831177e-04 5.24 -1.263529563e-04 -1.263529563e-04 5.26 -5.330515342e-05 -5.330515342e-05 5.28 -1.579411953e-05 -1.579411953e-05 5.30 -1.974264943e-06 -1.974264943e-06 5.32 2.244865725e-11 2.244865725e-11 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 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