# 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 = CsLi2Na # 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 1.070945828e+03 1.070945828e+03 1.22 9.975344362e+02 9.975344362e+02 1.24 9.296856650e+02 9.296856650e+02 1.26 8.669235918e+02 8.669235918e+02 1.28 8.088204497e+02 8.088204497e+02 1.30 7.549906745e+02 7.549906745e+02 1.32 7.050831418e+02 7.050831418e+02 1.34 6.587778687e+02 6.587778687e+02 1.36 6.157859758e+02 6.157859758e+02 1.38 5.758436269e+02 5.758436269e+02 1.40 5.387084483e+02 5.387084483e+02 1.42 5.041584284e+02 5.041584284e+02 1.44 4.719961182e+02 4.719961182e+02 1.46 4.420378611e+02 4.420378611e+02 1.48 4.141153845e+02 4.141153845e+02 1.50 3.880748587e+02 3.880748587e+02 1.52 3.637752436e+02 3.637752436e+02 1.54 3.410878703e+02 3.410878703e+02 1.56 3.198967999e+02 3.198967999e+02 1.58 3.000937304e+02 3.000937304e+02 1.60 2.815786621e+02 2.815786621e+02 1.62 2.642615121e+02 2.642615121e+02 1.64 2.480579380e+02 2.480579380e+02 1.66 2.328906067e+02 2.328906067e+02 1.68 2.186875139e+02 2.186875139e+02 1.70 2.053842873e+02 2.053842873e+02 1.72 1.929194427e+02 1.929194427e+02 1.74 1.812361815e+02 1.812361815e+02 1.76 1.702811455e+02 1.702811455e+02 1.78 1.600059775e+02 1.600059775e+02 1.80 1.503655800e+02 1.503655800e+02 1.82 1.413171519e+02 1.413171519e+02 1.84 1.328216417e+02 1.328216417e+02 1.86 1.248424288e+02 1.248424288e+02 1.88 1.173465782e+02 1.173465782e+02 1.90 1.103026004e+02 1.103026004e+02 1.92 1.036809874e+02 1.036809874e+02 1.94 9.745441039e+01 9.745441039e+01 1.96 9.159753581e+01 9.159753581e+01 1.98 8.608680711e+01 8.608680711e+01 2.00 8.090029840e+01 8.090029840e+01 2.02 7.601787357e+01 7.601787357e+01 2.04 7.142071434e+01 7.142071434e+01 2.06 6.709109701e+01 6.709109701e+01 2.08 6.301302223e+01 6.301302223e+01 2.10 5.917108377e+01 5.917108377e+01 2.12 5.555182955e+01 5.555182955e+01 2.14 5.214231298e+01 5.214231298e+01 2.16 4.892981366e+01 4.892981366e+01 2.18 4.590374839e+01 4.590374839e+01 2.20 4.305345704e+01 4.305345704e+01 2.22 4.036890621e+01 4.036890621e+01 2.24 3.784082933e+01 3.784082933e+01 2.26 3.546048531e+01 3.546048531e+01 2.28 3.321960486e+01 3.321960486e+01 2.30 3.111023116e+01 3.111023116e+01 2.32 2.912516460e+01 2.912516460e+01 2.34 2.725745871e+01 2.725745871e+01 2.36 2.549995519e+01 2.549995519e+01 2.38 2.384697034e+01 2.384697034e+01 2.40 2.229258331e+01 2.229258331e+01 2.42 2.083108196e+01 2.083108196e+01 2.44 1.945704548e+01 1.945704548e+01 2.46 1.816508099e+01 1.816508099e+01 2.48 1.695039764e+01 1.695039764e+01 2.50 1.580834429e+01 1.580834429e+01 2.52 1.473483500e+01 1.473483500e+01 2.54 1.372581816e+01 1.372581816e+01 2.56 1.277733723e+01 1.277733723e+01 2.58 1.188567139e+01 1.188567139e+01 2.60 1.104732586e+01 1.104732586e+01 2.62 1.025901709e+01 1.025901709e+01 2.64 9.517550623e+00 9.517550623e+00 2.66 8.820218800e+00 8.820218800e+00 2.68 8.164329326e+00 8.164329326e+00 2.70 7.547370362e+00 7.547370362e+00 2.72 6.966982296e+00 6.966982296e+00 2.74 6.421005929e+00 6.421005929e+00 2.76 5.907411025e+00 5.907411025e+00 2.78 5.424303786e+00 5.424303786e+00 2.80 4.969914920e+00 4.969914920e+00 2.82 4.542571720e+00 4.542571720e+00 2.84 4.140784673e+00 4.140784673e+00 2.86 3.763117972e+00 3.763117972e+00 2.88 3.408228188e+00 3.408228188e+00 2.90 3.074856016e+00 3.074856016e+00 2.92 2.761818695e+00 2.761818695e+00 2.94 2.468003119e+00 2.468003119e+00 2.96 2.192359674e+00 2.192359674e+00 2.98 1.933896792e+00 1.933896792e+00 3.00 1.691676198e+00 1.691676198e+00 3.02 1.464808812e+00 1.464808812e+00 3.04 1.252323944e+00 1.252323944e+00 3.06 1.053545671e+00 1.053545671e+00 3.08 8.677482509e-01 8.677482509e-01 3.10 6.942033791e-01 6.942033791e-01 3.12 5.322202212e-01 5.322202212e-01 3.14 3.811437878e-01 3.811437878e-01 3.16 2.403535097e-01 2.403535097e-01 3.18 1.092481662e-01 1.092481662e-01 3.20 -1.275738721e-02 -1.275738721e-02 3.22 -1.262489383e-01 -1.262489383e-01 3.24 -2.316687521e-01 -2.316687521e-01 3.26 -3.293696314e-01 -3.293696314e-01 3.28 -4.200521171e-01 -4.200521171e-01 3.30 -5.039428306e-01 -5.039428306e-01 3.32 -5.813170178e-01 -5.813170178e-01 3.34 -6.525589526e-01 -6.525589526e-01 3.36 -7.180269292e-01 -7.180269292e-01 3.38 -7.780551275e-01 -7.780551275e-01 3.40 -8.329554178e-01 -8.329554178e-01 3.42 -8.830190950e-01 -8.830190950e-01 3.44 -9.285185307e-01 -9.285185307e-01 3.46 -9.697087363e-01 -9.697087363e-01 3.48 -1.006828829e+00 -1.006828829e+00 3.50 -1.040103394e+00 -1.040103394e+00 3.52 -1.069743745e+00 -1.069743745e+00 3.54 -1.095949078e+00 -1.095949078e+00 3.56 -1.118907514e+00 -1.118907514e+00 3.58 -1.138797049e+00 -1.138797049e+00 3.60 -1.155786398e+00 -1.155786398e+00 3.62 -1.170035749e+00 -1.170035749e+00 3.64 -1.181697433e+00 -1.181697433e+00 3.66 -1.190916508e+00 -1.190916508e+00 3.68 -1.197831276e+00 -1.197831276e+00 3.70 -1.202573740e+00 -1.202573740e+00 3.72 -1.205431178e+00 -1.205431178e+00 3.74 -1.206370688e+00 -1.206370688e+00 3.76 -1.205465679e+00 -1.205465679e+00 3.78 -1.202831851e+00 -1.202831851e+00 3.80 -1.198579433e+00 -1.198579433e+00 3.82 -1.192813482e+00 -1.192813482e+00 3.84 -1.185661624e+00 -1.185661624e+00 3.86 -1.177187722e+00 -1.177187722e+00 3.88 -1.167480245e+00 -1.167480245e+00 3.90 -1.156627509e+00 -1.156627509e+00 3.92 -1.144713527e+00 -1.144713527e+00 3.94 -1.131818242e+00 -1.131818242e+00 3.96 -1.118029060e+00 -1.118029060e+00 3.98 -1.103453544e+00 -1.103453544e+00 4.00 -1.088102664e+00 -1.088102664e+00 4.02 -1.072043901e+00 -1.072043901e+00 4.04 -1.055341357e+00 -1.055341357e+00 4.06 -1.038055926e+00 -1.038055926e+00 4.08 -1.020245465e+00 -1.020245465e+00 4.10 -1.001964944e+00 -1.001964944e+00 4.12 -9.832665924e-01 -9.832665924e-01 4.14 -9.642000324e-01 -9.642000324e-01 4.16 -9.448124066e-01 -9.448124066e-01 4.18 -9.251484951e-01 -9.251484951e-01 4.20 -9.052508271e-01 -9.052508271e-01 4.22 -8.851597844e-01 -8.851597844e-01 4.24 -8.649136989e-01 -8.649136989e-01 4.26 -8.445489450e-01 -8.445489450e-01 4.28 -8.241000261e-01 -8.241000261e-01 4.30 -8.035996561e-01 -8.035996561e-01 4.32 -7.830788373e-01 -7.830788373e-01 4.34 -7.625669338e-01 -7.625669338e-01 4.36 -7.420917412e-01 -7.420917412e-01 4.38 -7.216795535e-01 -7.216795535e-01 4.40 -7.013552262e-01 -7.013552262e-01 4.42 -6.811422373e-01 -6.811422373e-01 4.44 -6.610627451e-01 -6.610627451e-01 4.46 -6.411376439e-01 -6.411376439e-01 4.48 -6.213866170e-01 -6.213866170e-01 4.50 -6.018281878e-01 -6.018281878e-01 4.52 -5.824797679e-01 -5.824797679e-01 4.54 -5.633577041e-01 -5.633577041e-01 4.56 -5.444773223e-01 -5.444773223e-01 4.58 -5.258529693e-01 -5.258529693e-01 4.60 -5.074980524e-01 -5.074980524e-01 4.62 -4.894250773e-01 -4.894250773e-01 4.64 -4.716456825e-01 -4.716456825e-01 4.66 -4.541706723e-01 -4.541706723e-01 4.68 -4.370100473e-01 -4.370100473e-01 4.70 -4.201730320e-01 -4.201730320e-01 4.72 -4.036681006e-01 -4.036681006e-01 4.74 -3.875030000e-01 -3.875030000e-01 4.76 -3.716847710e-01 -3.716847710e-01 4.78 -3.562197671e-01 -3.562197671e-01 4.80 -3.411136707e-01 -3.411136707e-01 4.82 -3.263715080e-01 -3.263715080e-01 4.84 -3.119976621e-01 -3.119976621e-01 4.86 -2.979958839e-01 -2.979958839e-01 4.88 -2.843693018e-01 -2.843693018e-01 4.90 -2.711204305e-01 -2.711204305e-01 4.92 -2.582511786e-01 -2.582511786e-01 4.94 -2.457628555e-01 -2.457628555e-01 4.96 -2.336561778e-01 -2.336561778e-01 4.98 -2.219312755e-01 -2.219312755e-01 5.00 -2.105876990e-01 -2.105876990e-01 5.02 -1.996244253e-01 -1.996244253e-01 5.04 -1.890398655e-01 -1.890398655e-01 5.06 -1.788318733e-01 -1.788318733e-01 5.08 -1.689977544e-01 -1.689977544e-01 5.10 -1.595342768e-01 -1.595342768e-01 5.12 -1.504376831e-01 -1.504376831e-01 5.14 -1.417037043e-01 -1.417037043e-01 5.16 -1.333275749e-01 -1.333275749e-01 5.18 -1.253040502e-01 -1.253040502e-01 5.20 -1.176274253e-01 -1.176274253e-01 5.22 -1.102915559e-01 -1.102915559e-01 5.24 -1.032952530e-01 -1.032952530e-01 5.26 -9.669312058e-02 -9.669312058e-02 5.28 -9.040064317e-02 -9.040064317e-02 5.30 -8.441142176e-02 -8.441142176e-02 5.32 -7.871850464e-02 -7.871850464e-02 5.34 -7.331456270e-02 -7.331456270e-02 5.36 -6.819192750e-02 -6.819192750e-02 5.38 -6.334263006e-02 -6.334263006e-02 5.40 -5.875843975e-02 -5.875843975e-02 5.42 -5.443090331e-02 -5.443090331e-02 5.44 -5.035138366e-02 -5.035138366e-02 5.46 -4.651109819e-02 -4.651109819e-02 5.48 -4.290115635e-02 -4.290115635e-02 5.50 -3.951256032e-02 -3.951256032e-02 5.52 -3.636332364e-02 -3.636332364e-02 5.54 -3.341419172e-02 -3.341419172e-02 5.56 -3.065532703e-02 -3.065532703e-02 5.58 -2.807838298e-02 -2.807838298e-02 5.60 -2.567503977e-02 -2.567503977e-02 5.62 -2.343703761e-02 -2.343703761e-02 5.64 -2.135620760e-02 -2.135620760e-02 5.66 -1.942450005e-02 -1.942450005e-02 5.68 -1.763401038e-02 -1.763401038e-02 5.70 -1.597700225e-02 -1.597700225e-02 5.72 -1.444592832e-02 -1.444592832e-02 5.74 -1.303344836e-02 -1.303344836e-02 5.76 -1.173244485e-02 -1.173244485e-02 5.78 -1.053603624e-02 -1.053603624e-02 5.80 -9.437587766e-03 -9.437587766e-03 5.82 -8.430720066e-03 -8.430720066e-03 5.84 -7.509315667e-03 -7.509315667e-03 5.86 -6.667523429e-03 -6.667523429e-03 5.88 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