# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = Id2LiRb # 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 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 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 5.281409663e+06 5.281409663e+06 1.42 4.228629794e+06 4.228629794e+06 1.44 3.396667027e+06 3.396667027e+06 1.46 2.736950846e+06 2.736950846e+06 1.48 2.212079609e+06 2.212079609e+06 1.50 1.793142663e+06 1.793142663e+06 1.52 1.457711478e+06 1.457711478e+06 1.54 1.188323072e+06 1.188323072e+06 1.56 9.713344943e+05 9.713344943e+05 1.58 7.960508386e+05 7.960508386e+05 1.60 6.540608761e+05 6.540608761e+05 1.62 5.387283473e+05 5.387283473e+05 1.64 4.448009071e+05 4.448009071e+05 1.66 3.681092402e+05 3.681092402e+05 1.68 3.053340078e+05 3.053340078e+05 1.70 2.538247023e+05 2.538247023e+05 1.72 2.114592923e+05 2.114592923e+05 1.74 1.765341663e+05 1.765341663e+05 1.76 1.476778394e+05 1.476778394e+05 1.78 1.237835076e+05 1.237835076e+05 1.80 1.039556886e+05 1.039556886e+05 1.82 8.746810210e+04 8.746810210e+04 1.84 7.373019843e+04 7.373019843e+04 1.86 6.226075005e+04 6.226075005e+04 1.88 5.266671655e+04 5.266671655e+04 1.90 4.462639232e+04 4.462639232e+04 1.92 3.787576481e+04 3.787576481e+04 1.94 3.219781289e+04 3.219781289e+04 1.96 2.741375100e+04 2.741375100e+04 1.98 2.337598401e+04 2.337598401e+04 2.00 1.996244490e+04 1.996244490e+04 2.02 1.707192826e+04 1.707192826e+04 2.04 1.462042290e+04 1.462042290e+04 2.06 1.253803855e+04 1.253803855e+04 2.08 1.076652869e+04 1.076652869e+04 2.10 9.257266194e+03 9.257266194e+03 2.12 7.969584068e+03 7.969584068e+03 2.14 6.869402711e+03 6.869402711e+03 2.16 5.928133918e+03 5.928133918e+03 2.18 5.121746340e+03 5.121746340e+03 2.20 4.430012075e+03 4.430012075e+03 2.22 3.835873368e+03 3.835873368e+03 2.24 3.324931010e+03 3.324931010e+03 2.26 2.885002979e+03 2.885002979e+03 2.28 2.505763527e+03 2.505763527e+03 2.30 2.178462486e+03 2.178462486e+03 2.32 1.895667837e+03 1.895667837e+03 2.34 1.651058647e+03 1.651058647e+03 2.36 1.439251853e+03 1.439251853e+03 2.38 1.255656033e+03 1.255656033e+03 2.40 1.096350587e+03 1.096350587e+03 2.42 9.579879111e+02 9.579879111e+02 2.44 8.376956469e+02 8.376956469e+02 2.46 7.330147806e+02 7.330147806e+02 2.48 6.418356375e+02 6.418356375e+02 2.50 5.623459295e+02 5.623459295e+02 2.52 4.929866985e+02 4.929866985e+02 2.54 4.324155029e+02 4.324155029e+02 2.56 3.794753900e+02 3.794753900e+02 2.58 3.331687046e+02 3.331687046e+02 2.60 2.926323430e+02 2.926323430e+02 2.62 2.571214122e+02 2.571214122e+02 2.64 2.259917360e+02 2.259917360e+02 2.66 1.986830553e+02 1.986830553e+02 2.68 1.747103789e+02 1.747103789e+02 2.70 1.536527003e+02 1.536527003e+02 2.72 1.351442130e+02 1.351442130e+02 2.74 1.188662432e+02 1.188662432e+02 2.76 1.045422708e+02 1.045422708e+02 2.78 9.193128733e+01 9.193128733e+01 2.80 8.082289281e+01 8.082289281e+01 2.82 7.103346586e+01 7.103346586e+01 2.84 6.240249325e+01 6.240249325e+01 2.86 5.478939931e+01 5.478939931e+01 2.88 4.807239593e+01 4.807239593e+01 2.90 4.214396234e+01 4.214396234e+01 2.92 3.691078664e+01 3.691078664e+01 2.94 3.228926194e+01 3.228926194e+01 2.96 2.820701128e+01 2.820701128e+01 2.98 2.460045924e+01 2.460045924e+01 3.00 2.141376429e+01 2.141376429e+01 3.02 1.859782473e+01 1.859782473e+01 3.04 1.610943648e+01 1.610943648e+01 3.06 1.391056041e+01 1.391056041e+01 3.08 1.196768553e+01 1.196768553e+01 3.10 1.025126861e+01 1.025126861e+01 3.12 8.735254589e+00 8.735254589e+00 3.14 7.396667715e+00 7.396667715e+00 3.16 6.215230191e+00 6.215230191e+00 3.18 5.172874092e+00 5.172874092e+00 3.20 4.253764693e+00 4.253764693e+00 3.22 3.444037967e+00 3.444037967e+00 3.24 2.731300875e+00 2.731300875e+00 3.26 2.104469032e+00 2.104469032e+00 3.28 1.553890080e+00 1.553890080e+00 3.30 1.071089637e+00 1.071089637e+00 3.32 6.486243228e-01 6.486243228e-01 3.34 2.794819124e-01 2.794819124e-01 3.36 -4.235260058e-02 -4.235260058e-02 3.38 -3.219971215e-01 -3.219971215e-01 3.40 -5.641268927e-01 -5.641268927e-01 3.42 -7.729149860e-01 -7.729149860e-01 3.44 -9.520684961e-01 -9.520684961e-01 3.46 -1.104883432e+00 -1.104883432e+00 3.48 -1.234293141e+00 -1.234293141e+00 3.50 -1.342910443e+00 -1.342910443e+00 3.52 -1.433059859e+00 -1.433059859e+00 3.54 -1.506830162e+00 -1.506830162e+00 3.56 -1.566084124e+00 -1.566084124e+00 3.58 -1.612487957e+00 -1.612487957e+00 3.60 -1.647535315e+00 -1.647535315e+00 3.62 -1.672566759e+00 -1.672566759e+00 3.64 -1.688786743e+00 -1.688786743e+00 3.66 -1.697278418e+00 -1.697278418e+00 3.68 -1.699182182e+00 -1.699182182e+00 3.70 -1.695187941e+00 -1.695187941e+00 3.72 -1.686151118e+00 -1.686151118e+00 3.74 -1.672712533e+00 -1.672712533e+00 3.76 -1.655497274e+00 -1.655497274e+00 3.78 -1.635088057e+00 -1.635088057e+00 3.80 -1.612005242e+00 -1.612005242e+00 3.82 -1.586716448e+00 -1.586716448e+00 3.84 -1.559637426e+00 -1.559637426e+00 3.86 -1.531136730e+00 -1.531136730e+00 3.88 -1.501539999e+00 -1.501539999e+00 3.90 -1.471133438e+00 -1.471133438e+00 3.92 -1.440167032e+00 -1.440167032e+00 3.94 -1.408852310e+00 -1.408852310e+00 3.96 -1.377370264e+00 -1.377370264e+00 3.98 -1.345893441e+00 -1.345893441e+00 4.00 -1.314554799e+00 -1.314554799e+00 4.02 -1.283464616e+00 -1.283464616e+00 4.04 -1.252712804e+00 -1.252712804e+00 4.06 -1.222369091e+00 -1.222369091e+00 4.08 -1.192490584e+00 -1.192490584e+00 4.10 -1.163120088e+00 -1.163120088e+00 4.12 -1.134287080e+00 -1.134287080e+00 4.14 -1.106010670e+00 -1.106010670e+00 4.16 -1.078301234e+00 -1.078301234e+00 4.18 -1.051161933e+00 -1.051161933e+00 4.20 -1.024590084e+00 -1.024590084e+00 4.22 -9.985784010e-01 -9.985784010e-01 4.24 -9.731160953e-01 -9.731160953e-01 4.26 -9.481898389e-01 -9.481898389e-01 4.28 -9.237995487e-01 -9.237995487e-01 4.30 -8.999266317e-01 -8.999266317e-01 4.32 -8.765379742e-01 -8.765379742e-01 4.34 -8.536173683e-01 -8.536173683e-01 4.36 -8.311494522e-01 -8.311494522e-01 4.38 -8.091194197e-01 -8.091194197e-01 4.40 -7.875132013e-01 -7.875132013e-01 4.42 -7.663177027e-01 -7.663177027e-01 4.44 -7.455208716e-01 -7.455208716e-01 4.46 -7.251117141e-01 -7.251117141e-01 4.48 -7.050802717e-01 -7.050802717e-01 4.50 -6.856382024e-01 -6.856382024e-01 4.52 -6.665877734e-01 -6.665877734e-01 4.54 -6.478360319e-01 -6.478360319e-01 4.56 -6.293858176e-01 -6.293858176e-01 4.58 -6.112392149e-01 -6.112392149e-01 4.60 -5.933976053e-01 -5.933976053e-01 4.62 -5.758617175e-01 -5.758617175e-01 4.64 -5.586316743e-01 -5.586316743e-01 4.66 -5.417070380e-01 -5.417070380e-01 4.68 -5.250868564e-01 -5.250868564e-01 4.70 -5.087697082e-01 -5.087697082e-01 4.72 -4.927537497e-01 -4.927537497e-01 4.74 -4.770367622e-01 -4.770367622e-01 4.76 -4.616162012e-01 -4.616162012e-01 4.78 -4.464892471e-01 -4.464892471e-01 4.80 -4.316528566e-01 -4.316528566e-01 4.82 -4.171038153e-01 -4.171038153e-01 4.84 -4.028387917e-01 -4.028387917e-01 4.86 -3.888543901e-01 -3.888543901e-01 4.88 -3.751472040e-01 -3.751472040e-01 4.90 -3.617138679e-01 -3.617138679e-01 4.92 -3.485511075e-01 -3.485511075e-01 4.94 -3.356557876e-01 -3.356557876e-01 4.96 -3.230242929e-01 -3.230242929e-01 4.98 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