# 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 = CsId2K # 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 2022-05-24 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 nan nan 1.42 1.227586605e+06 1.227586605e+06 1.44 1.015083757e+06 1.015083757e+06 1.46 8.416081854e+05 8.416081854e+05 1.48 6.995888034e+05 6.995888034e+05 1.50 5.829996593e+05 5.829996593e+05 1.52 4.870295809e+05 4.870295809e+05 1.54 4.078250583e+05 4.078250583e+05 1.56 3.422909608e+05 3.422909608e+05 1.58 2.879332319e+05 2.879332319e+05 1.60 2.427372835e+05 2.427372835e+05 1.62 2.050707783e+05 2.050707783e+05 1.64 1.736075150e+05 1.736075150e+05 1.66 1.472673936e+05 1.472673936e+05 1.68 1.251684544e+05 1.251684544e+05 1.70 1.065885733e+05 1.065885733e+05 1.72 9.093524076e+04 9.093524076e+04 1.74 7.772096877e+04 7.772096877e+04 1.76 6.654387196e+04 6.654387196e+04 1.78 5.707184504e+04 5.707184504e+04 1.80 4.902984727e+04 4.902984727e+04 1.82 4.218953136e+04 4.218953136e+04 1.84 3.636108076e+04 3.636108076e+04 1.86 3.138620737e+04 3.138620737e+04 1.88 2.713273302e+04 2.713273302e+04 1.90 2.349003511e+04 2.349003511e+04 1.92 2.036541708e+04 2.036541708e+04 1.94 1.768097232e+04 1.768097232e+04 1.96 1.537116128e+04 1.537116128e+04 1.98 1.338069384e+04 1.338069384e+04 2.00 1.166292965e+04 1.166292965e+04 2.02 1.017839613e+04 1.017839613e+04 2.04 8.893639091e+03 8.893639091e+03 2.06 7.780253981e+03 7.780253981e+03 2.08 6.814083740e+03 6.814083740e+03 2.10 5.974580898e+03 5.974580898e+03 2.12 5.244217510e+03 5.244217510e+03 2.14 4.608009708e+03 4.608009708e+03 2.16 4.053154158e+03 4.053154158e+03 2.18 3.568675563e+03 3.568675563e+03 2.20 3.145150737e+03 3.145150737e+03 2.22 2.774494020e+03 2.774494020e+03 2.24 2.449750155e+03 2.449750155e+03 2.26 2.164923540e+03 2.164923540e+03 2.28 1.914843849e+03 1.914843849e+03 2.30 1.695045871e+03 1.695045871e+03 2.32 1.501669078e+03 1.501669078e+03 2.34 1.331364071e+03 1.331364071e+03 2.36 1.181234377e+03 1.181234377e+03 2.38 1.048770923e+03 1.048770923e+03 2.40 9.317880503e+02 9.317880503e+02 2.42 8.283845016e+02 8.283845016e+02 2.44 7.369022697e+02 7.369022697e+02 2.46 6.559006835e+02 6.559006835e+02 2.48 5.841198740e+02 5.841198740e+02 2.50 5.204591891e+02 5.204591891e+02 2.52 4.639519459e+02 4.639519459e+02 2.54 4.137586765e+02 4.137586765e+02 2.56 3.691421059e+02 3.691421059e+02 2.58 3.294541302e+02 3.294541302e+02 2.60 2.941253041e+02 2.941253041e+02 2.62 2.626560126e+02 2.626560126e+02 2.64 2.346066523e+02 2.346066523e+02 2.66 2.095898694e+02 2.095898694e+02 2.68 1.872644255e+02 1.872644255e+02 2.70 1.673293203e+02 1.673293203e+02 2.72 1.495186757e+02 1.495186757e+02 2.74 1.335967074e+02 1.335967074e+02 2.76 1.193560639e+02 1.193560639e+02 2.78 1.066137008e+02 1.066137008e+02 2.80 9.520703682e+01 9.520703682e+01 2.82 8.499168167e+01 8.499168167e+01 2.84 7.583936072e+01 7.583936072e+01 2.86 6.763601612e+01 6.763601612e+01 2.88 6.028160494e+01 6.028160494e+01 2.90 5.368570270e+01 5.368570270e+01 2.92 4.776873950e+01 4.776873950e+01 2.94 4.245968085e+01 4.245968085e+01 2.96 3.769511426e+01 3.769511426e+01 2.98 3.341850066e+01 3.341850066e+01 3.00 2.957940520e+01 2.957940520e+01 3.02 2.613283045e+01 2.613283045e+01 3.04 2.303714850e+01 2.303714850e+01 3.06 2.025745078e+01 2.025745078e+01 3.08 1.776205535e+01 1.776205535e+01 3.10 1.552215303e+01 1.552215303e+01 3.12 1.351191457e+01 1.351191457e+01 3.14 1.170822671e+01 1.170822671e+01 3.16 1.009038146e+01 1.009038146e+01 3.18 8.639602301e+00 8.639602301e+00 3.20 7.339104544e+00 7.339104544e+00 3.22 6.174085372e+00 6.174085372e+00 3.24 5.131138998e+00 5.131138998e+00 3.26 4.198169223e+00 4.198169223e+00 3.28 3.364307618e+00 3.364307618e+00 3.30 2.619789249e+00 2.619789249e+00 3.32 1.955832931e+00 1.955832931e+00 3.34 1.364473123e+00 1.364473123e+00 3.36 8.386602193e-01 8.386602193e-01 3.38 3.719984292e-01 3.719984292e-01 3.40 -4.128400414e-02 -4.128400414e-02 3.42 -4.063888915e-01 -4.063888915e-01 3.44 -7.280094637e-01 -7.280094637e-01 3.46 -1.010853360e+00 -1.010853360e+00 3.48 -1.258478066e+00 -1.258478066e+00 3.50 -1.474024448e+00 -1.474024448e+00 3.52 -1.660628671e+00 -1.660628671e+00 3.54 -1.821147718e+00 -1.821147718e+00 3.56 -1.958165732e+00 -1.958165732e+00 3.58 -2.074023563e+00 -2.074023563e+00 3.60 -2.170846084e+00 -2.170846084e+00 3.62 -2.250563540e+00 -2.250563540e+00 3.64 -2.314939263e+00 -2.314939263e+00 3.66 -2.365563750e+00 -2.365563750e+00 3.68 -2.404048509e+00 -2.404048509e+00 3.70 -2.431527442e+00 -2.431527442e+00 3.72 -2.449186026e+00 -2.449186026e+00 3.74 -2.458126679e+00 -2.458126679e+00 3.76 -2.459351128e+00 -2.459351128e+00 3.78 -2.453768964e+00 -2.453768964e+00 3.80 -2.442268274e+00 -2.442268274e+00 3.82 -2.425579527e+00 -2.425579527e+00 3.84 -2.404342720e+00 -2.404342720e+00 3.86 -2.379139002e+00 -2.379139002e+00 3.88 -2.350515778e+00 -2.350515778e+00 3.90 -2.318971497e+00 -2.318971497e+00 3.92 -2.284953796e+00 -2.284953796e+00 3.94 -2.248860862e+00 -2.248860862e+00 3.96 -2.211047222e+00 -2.211047222e+00 3.98 -2.171827416e+00 -2.171827416e+00 4.00 -2.131479455e+00 -2.131479455e+00 4.02 -2.090248080e+00 -2.090248080e+00 4.04 -2.048347857e+00 -2.048347857e+00 4.06 -2.005962429e+00 -2.005962429e+00 4.08 -1.963257112e+00 -1.963257112e+00 4.10 -1.920374758e+00 -1.920374758e+00 4.12 -1.877526484e+00 -1.877526484e+00 4.14 -1.834751625e+00 -1.834751625e+00 4.16 -1.792096382e+00 -1.792096382e+00 4.18 -1.749638308e+00 -1.749638308e+00 4.20 -1.707443300e+00 -1.707443300e+00 4.22 -1.665567214e+00 -1.665567214e+00 4.24 -1.624057302e+00 -1.624057302e+00 4.26 -1.582953500e+00 -1.582953500e+00 4.28 -1.542289562e+00 -1.542289562e+00 4.30 -1.502094052e+00 -1.502094052e+00 4.32 -1.462397961e+00 -1.462397961e+00 4.34 -1.423263799e+00 -1.423263799e+00 4.36 -1.384649501e+00 -1.384649501e+00 4.38 -1.346571897e+00 -1.346571897e+00 4.40 -1.309045538e+00 -1.309045538e+00 4.42 -1.272083016e+00 -1.272083016e+00 4.44 -1.235695251e+00 -1.235695251e+00 4.46 -1.199891716e+00 -1.199891716e+00 4.48 -1.164680601e+00 -1.164680601e+00 4.50 -1.130242352e+00 -1.130242352e+00 4.52 -1.096433240e+00 -1.096433240e+00 4.54 -1.063191019e+00 -1.063191019e+00 4.56 -1.030527300e+00 -1.030527300e+00 4.58 -9.984516639e-01 -9.984516639e-01 4.60 -9.669718091e-01 -9.669718091e-01 4.62 -9.360936925e-01 -9.360936925e-01 4.64 -9.058216598e-01 -9.058216598e-01 4.66 -8.761583679e-01 -8.761583679e-01 4.68 -8.471039096e-01 -8.471039096e-01 4.70 -8.186603533e-01 -8.186603533e-01 4.72 -7.908267294e-01 -7.908267294e-01 4.74 -7.636010168e-01 -7.636010168e-01 4.76 -7.369802434e-01 -7.369802434e-01 4.78 -7.109605840e-01 -7.109605840e-01 4.80 -6.855374566e-01 -6.855374566e-01 4.82 -6.607056103e-01 -6.607056103e-01 4.84 -6.364590015e-01 -6.364590015e-01 4.86 -6.127916052e-01 -6.127916052e-01 4.88 -5.896967370e-01 -5.896967370e-01 4.90 -5.671674093e-01 -5.671674093e-01 4.92 -5.451964132e-01 -5.451964132e-01 4.94 -5.237763978e-01 -5.237763978e-01 4.96 -5.028995340e-01 -5.028995340e-01 4.98 -4.825579503e-01 -4.825579503e-01 5.00 -4.627508318e-01 -4.627508318e-01 5.02 -4.434646445e-01 -4.434646445e-01 5.04 -4.246923769e-01 -4.246923769e-01 5.06 -4.064272189e-01 -4.064272189e-01 5.08 -3.886625938e-01 -3.886625938e-01 5.10 -3.713921836e-01 -3.713921836e-01 5.12 -3.546099437e-01 -3.546099437e-01 5.14 -3.383101101e-01 -3.383101101e-01 5.16 -3.224871978e-01 -3.224871978e-01 5.18 -3.071359905e-01 -3.071359905e-01 5.20 -2.922515231e-01 -2.922515231e-01 5.22 -2.778290559e-01 -2.778290559e-01 5.24 -2.638640432e-01 -2.638640432e-01 5.26 -2.503520951e-01 -2.503520951e-01 5.28 -2.372889353e-01 -2.372889353e-01 5.30 -2.246703539e-01 -2.246703539e-01 5.32 -2.124921581e-01 -2.124921581e-01 5.34 -2.007501205e-01 -2.007501205e-01 5.36 -1.894399270e-01 -1.894399270e-01 5.38 -1.785571251e-01 -1.785571251e-01 5.40 -1.680986814e-01 -1.680986814e-01 5.42 -1.580656282e-01 -1.580656282e-01 5.44 -1.484440274e-01 -1.484440274e-01 5.46 -1.392285212e-01 -1.392285212e-01 5.48 -1.304133836e-01 -1.304133836e-01 5.50 -1.219924919e-01 -1.219924919e-01 5.52 -1.139593030e-01 -1.139593030e-01 5.54 -1.063068376e-01 -1.063068376e-01 5.56 -9.902767036e-02 -9.902767036e-02 5.58 -9.211392658e-02 -9.211392658e-02 5.60 -8.555728666e-02 -8.555728666e-02 5.62 -7.934899649e-02 -7.934899649e-02 5.64 -7.347988448e-02 -7.347988448e-02 5.66 -6.794038464e-02 -6.794038464e-02 5.68 -6.272056509e-02 -6.272056509e-02 5.70 -5.781016161e-02 -5.781016161e-02 5.72 -5.319861552e-02 -5.319861552e-02 5.74 -4.887511516e-02 -4.887511516e-02 5.76 -4.483544772e-02 -4.483544772e-02 5.78 -4.108261861e-02 -4.108261861e-02 5.80 -3.757963679e-02 -3.757963679e-02 5.82 -3.431576248e-02 -3.431576248e-02 5.84 -3.128016967e-02 -3.128016967e-02 5.86 -2.846200067e-02 -2.846200067e-02 5.88 -2.585041885e-02 -2.585041885e-02 5.90 -2.343465931e-02 -2.343465931e-02 5.92 -2.120407672e-02 -2.120407672e-02 5.94 -1.914819001e-02 -1.914819001e-02 5.96 -1.725672357e-02 -1.725672357e-02 5.98 -1.551964454e-02 -1.551964454e-02 6.00 -1.392719624e-02 -1.392719624e-02