# 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 = CsKNa2 # 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 1.568645281e+03 1.568645281e+03 1.22 nan nan 1.24 nan nan 1.26 1.282086128e+03 1.282086128e+03 1.28 1.200023342e+03 1.200023342e+03 1.30 1.123783239e+03 1.123783239e+03 1.32 1.052900404e+03 1.052900404e+03 1.34 9.869486293e+02 9.869486293e+02 1.36 9.255409596e+02 9.255409596e+02 1.38 8.683242478e+02 8.683242478e+02 1.40 8.149787910e+02 8.149787910e+02 1.42 7.652096890e+02 7.652096890e+02 1.44 7.187478536e+02 7.187478536e+02 1.46 6.753466039e+02 6.753466039e+02 1.48 6.347820065e+02 6.347820065e+02 1.50 5.968462685e+02 5.968462685e+02 1.52 5.613486604e+02 5.613486604e+02 1.54 5.281139973e+02 5.281139973e+02 1.56 4.969824275e+02 4.969824275e+02 1.58 4.678070944e+02 4.678070944e+02 1.60 4.404518839e+02 4.404518839e+02 1.62 4.147909590e+02 4.147909590e+02 1.64 3.907086233e+02 3.907086233e+02 1.66 3.680976534e+02 3.680976534e+02 1.68 3.468612474e+02 3.468612474e+02 1.70 3.269077179e+02 3.269077179e+02 1.72 3.081534992e+02 3.081534992e+02 1.74 2.905207268e+02 2.905207268e+02 1.76 2.739370319e+02 2.739370319e+02 1.78 2.583352500e+02 2.583352500e+02 1.80 2.436528600e+02 2.436528600e+02 1.82 2.298325092e+02 2.298325092e+02 1.84 2.168201498e+02 2.168201498e+02 1.86 2.045652965e+02 2.045652965e+02 1.88 1.930199096e+02 1.930199096e+02 1.90 1.821413754e+02 1.821413754e+02 1.92 1.718886521e+02 1.718886521e+02 1.94 1.622229274e+02 1.622229274e+02 1.96 1.531088599e+02 1.531088599e+02 1.98 1.445128285e+02 1.445128285e+02 2.00 1.364025919e+02 1.364025919e+02 2.02 1.287500414e+02 1.287500414e+02 2.04 1.215275272e+02 1.215275272e+02 2.06 1.147092051e+02 1.147092051e+02 2.08 1.082709147e+02 1.082709147e+02 2.10 1.021900705e+02 1.021900705e+02 2.12 9.644550853e+01 9.644550853e+01 2.14 9.101729816e+01 9.101729816e+01 2.16 8.588740425e+01 8.588740425e+01 2.18 8.103849700e+01 8.103849700e+01 2.20 7.645461864e+01 7.645461864e+01 2.22 7.212067743e+01 7.212067743e+01 2.24 6.802272374e+01 6.802272374e+01 2.26 6.414745915e+01 6.414745915e+01 2.28 6.048266098e+01 6.048266098e+01 2.30 5.701692619e+01 5.701692619e+01 2.32 5.373981950e+01 5.373981950e+01 2.34 5.064130010e+01 5.064130010e+01 2.36 4.771184277e+01 4.771184277e+01 2.38 4.494248461e+01 4.494248461e+01 2.40 4.232477396e+01 4.232477396e+01 2.42 3.985072508e+01 3.985072508e+01 2.44 3.751277812e+01 3.751277812e+01 2.46 3.530376443e+01 3.530376443e+01 2.48 3.321687653e+01 3.321687653e+01 2.50 3.124556993e+01 3.124556993e+01 2.52 2.938335148e+01 2.938335148e+01 2.54 2.762469738e+01 2.762469738e+01 2.56 2.596424282e+01 2.596424282e+01 2.58 2.439659279e+01 2.439659279e+01 2.60 2.291659917e+01 2.291659917e+01 2.62 2.151961268e+01 2.151961268e+01 2.64 2.020100831e+01 2.020100831e+01 2.66 1.895640094e+01 1.895640094e+01 2.68 1.778163540e+01 1.778163540e+01 2.70 1.667250470e+01 1.667250470e+01 2.72 1.562555332e+01 1.562555332e+01 2.74 1.463735508e+01 1.463735508e+01 2.76 1.370456932e+01 1.370456932e+01 2.78 1.282404457e+01 1.282404457e+01 2.80 1.199280281e+01 1.199280281e+01 2.82 1.120799507e+01 1.120799507e+01 2.84 1.046708539e+01 1.046708539e+01 2.86 9.767601818e+00 9.767601818e+00 2.88 9.107222727e+00 9.107222727e+00 2.90 8.483768098e+00 8.483768098e+00 2.92 7.895191008e+00 7.895191008e+00 2.94 7.339569286e+00 7.339569286e+00 2.96 6.815097416e+00 6.815097416e+00 2.98 6.320078738e+00 6.320078738e+00 3.00 5.852918006e+00 5.852918006e+00 3.02 5.412114328e+00 5.412114328e+00 3.04 4.996254527e+00 4.996254527e+00 3.06 4.603992482e+00 4.603992482e+00 3.08 4.234066681e+00 4.234066681e+00 3.10 3.885321509e+00 3.885321509e+00 3.12 3.556635079e+00 3.556635079e+00 3.14 3.246947123e+00 3.246947123e+00 3.16 2.955254904e+00 2.955254904e+00 3.18 2.680609500e+00 2.680609500e+00 3.20 2.422112427e+00 2.422112427e+00 3.22 2.178912578e+00 2.178912578e+00 3.24 1.950154829e+00 1.950154829e+00 3.26 1.735087700e+00 1.735087700e+00 3.28 1.533042707e+00 1.533042707e+00 3.30 1.343328558e+00 1.343328558e+00 3.32 1.165262359e+00 1.165262359e+00 3.34 9.980551599e-01 9.980551599e-01 3.36 8.413674380e-01 8.413674380e-01 3.38 6.946386042e-01 6.946386042e-01 3.40 5.573285133e-01 5.573285133e-01 3.42 4.289267180e-01 4.289267180e-01 3.44 3.089506610e-01 3.089506610e-01 3.46 1.969439933e-01 1.969439933e-01 3.48 9.247501191e-02 9.247501191e-02 3.50 -4.864788488e-03 -4.864788488e-03 3.52 -9.546205799e-02 -9.546205799e-02 3.54 -1.798497731e-01 -1.798497731e-01 3.56 -2.582718663e-01 -2.582718663e-01 3.58 -3.309372450e-01 -3.309372450e-01 3.60 -3.981669264e-01 -3.981669264e-01 3.62 -4.602638209e-01 -4.602638209e-01 3.64 -5.175138076e-01 -5.175138076e-01 3.66 -5.701867388e-01 -5.701867388e-01 3.68 -6.185373793e-01 -6.185373793e-01 3.70 -6.628062849e-01 -6.628062849e-01 3.72 -7.032206277e-01 -7.032206277e-01 3.74 -7.399949702e-01 -7.399949702e-01 3.76 -7.733319951e-01 -7.733319951e-01 3.78 -8.034231941e-01 -8.034231941e-01 3.80 -8.304495190e-01 -8.304495190e-01 3.82 -8.545820008e-01 -8.545820008e-01 3.84 -8.760098055e-01 -8.760098055e-01 3.86 -8.948542223e-01 -8.948542223e-01 3.88 -9.112573190e-01 -9.112573190e-01 3.90 -9.253574759e-01 -9.253574759e-01 3.92 -9.372855153e-01 -9.372855153e-01 3.94 -9.471651979e-01 -9.471651979e-01 3.96 -9.551363279e-01 -9.551363279e-01 3.98 -9.613801689e-01 -9.613801689e-01 4.00 -9.658859993e-01 -9.658859993e-01 4.02 -9.687573428e-01 -9.687573428e-01 4.04 -9.700922226e-01 -9.700922226e-01 4.06 -9.699835426e-01 -9.699835426e-01 4.08 -9.685194422e-01 -9.685194422e-01 4.10 -9.657836244e-01 -9.657836244e-01 4.12 -9.618556583e-01 -9.618556583e-01 4.14 -9.568112576e-01 -9.568112576e-01 4.16 -9.507225366e-01 -9.507225366e-01 4.18 -9.436582436e-01 -9.436582436e-01 4.20 -9.356839751e-01 -9.356839751e-01 4.22 -9.268623703e-01 -9.268623703e-01 4.24 -9.172532882e-01 -9.172532882e-01 4.26 -9.069139689e-01 -9.069139689e-01 4.28 -8.958991793e-01 -8.958991793e-01 4.30 -8.842613456e-01 -8.842613456e-01 4.32 -8.720574124e-01 -8.720574124e-01 4.34 -8.593774541e-01 -8.593774541e-01 4.36 -8.462077837e-01 -8.462077837e-01 4.38 -8.325942899e-01 -8.325942899e-01 4.40 -8.185807824e-01 -8.185807824e-01 4.42 -8.042090877e-01 -8.042090877e-01 4.44 -7.895191370e-01 -7.895191370e-01 4.46 -7.745490473e-01 -7.745490473e-01 4.48 -7.593351947e-01 -7.593351947e-01 4.50 -7.439122817e-01 -7.439122817e-01 4.52 -7.283133988e-01 -7.283133988e-01 4.54 -7.125700801e-01 -7.125700801e-01 4.56 -6.967123554e-01 -6.967123554e-01 4.58 -6.807687972e-01 -6.807687972e-01 4.60 -6.647665654e-01 -6.647665654e-01 4.62 -6.487314478e-01 -6.487314478e-01 4.64 -6.326878997e-01 -6.326878997e-01 4.66 -6.166590806e-01 -6.166590806e-01 4.68 -6.006668902e-01 -6.006668902e-01 4.70 -5.847320027e-01 -5.847320027e-01 4.72 -5.688739014e-01 -5.688739014e-01 4.74 -5.531109121e-01 -5.531109121e-01 4.76 -5.374602371e-01 -5.374602371e-01 4.78 -5.219379889e-01 -5.219379889e-01 4.80 -5.065592247e-01 -5.065592247e-01 4.82 -4.913379806e-01 -4.913379806e-01 4.84 -4.762873066e-01 -4.762873066e-01 4.86 -4.614193023e-01 -4.614193023e-01 4.88 -4.467451524e-01 -4.467451524e-01 4.90 -4.322751626e-01 -4.322751626e-01 4.92 -4.180187963e-01 -4.180187963e-01 4.94 -4.039847103e-01 -4.039847103e-01 4.96 -3.901807910e-01 -3.901807910e-01 4.98 -3.766141903e-01 -3.766141903e-01 5.00 -3.632913604e-01 -3.632913604e-01 5.02 -3.502180887e-01 -3.502180887e-01 5.04 -3.373995310e-01 -3.373995310e-01 5.06 -3.248402441e-01 -3.248402441e-01 5.08 -3.125442168e-01 -3.125442168e-01 5.10 -3.005149001e-01 -3.005149001e-01 5.12 -2.887552349e-01 -2.887552349e-01 5.14 -2.772676792e-01 -2.772676792e-01 5.16 -2.660542327e-01 -2.660542327e-01 5.18 -2.551164599e-01 -2.551164599e-01 5.20 -2.444555119e-01 -2.444555119e-01 5.22 -2.340721459e-01 -2.340721459e-01 5.24 -2.239667433e-01 -2.239667433e-01 5.26 -2.141393260e-01 -2.141393260e-01 5.28 -2.045895715e-01 -2.045895715e-01 5.30 -1.953168263e-01 -1.953168263e-01 5.32 -1.863201179e-01 -1.863201179e-01 5.34 -1.775981662e-01 -1.775981662e-01 5.36 -1.691493934e-01 -1.691493934e-01 5.38 -1.609719333e-01 -1.609719333e-01 5.40 -1.530636402e-01 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