# 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 = Br2LiRb # 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 4.378039047e+06 4.378039047e+06 1.32 nan nan 1.34 nan nan 1.36 2.232552680e+06 2.232552680e+06 1.38 1.795192192e+06 1.795192192e+06 1.40 1.447939554e+06 1.447939554e+06 1.42 1.171333644e+06 1.171333644e+06 1.44 9.503052477e+05 9.503052477e+05 1.46 7.731454953e+05 7.731454953e+05 1.48 6.307243303e+05 6.307243303e+05 1.50 5.158982696e+05 5.158982696e+05 1.52 4.230601602e+05 4.230601602e+05 1.54 3.477938943e+05 3.477938943e+05 1.56 2.866112220e+05 2.866112220e+05 1.58 2.367481415e+05 2.367481415e+05 1.60 1.960078111e+05 1.960078111e+05 1.62 1.626395561e+05 1.626395561e+05 1.64 1.352442059e+05 1.352442059e+05 1.66 1.127001871e+05 1.127001871e+05 1.68 9.410637749e+04 9.410637749e+04 1.70 7.873685738e+04 7.873685738e+04 1.72 6.600515672e+04 6.600515672e+04 1.74 5.543644728e+04 5.543644728e+04 1.76 4.664535226e+04 4.664535226e+04 1.78 3.931841914e+04 3.931841914e+04 1.80 3.319988963e+04 3.319988963e+04 1.82 2.808078397e+04 2.808078397e+04 1.84 2.378996500e+04 2.378996500e+04 1.86 2.018696101e+04 2.018696101e+04 1.88 1.715625047e+04 1.715625047e+04 1.90 1.460253035e+04 1.460253035e+04 1.92 1.244714400e+04 1.244714400e+04 1.94 1.062500276e+04 1.062500276e+04 1.96 9.082143793e+03 9.082143793e+03 1.98 7.773754949e+03 7.773754949e+03 2.00 6.662521528e+03 6.662521528e+03 2.02 5.717346131e+03 5.717346131e+03 2.04 4.912263479e+03 4.912263479e+03 2.06 4.225547474e+03 4.225547474e+03 2.08 3.638999251e+03 3.638999251e+03 2.10 3.137354506e+03 3.137354506e+03 2.12 2.707774726e+03 2.707774726e+03 2.14 2.339426492e+03 2.339426492e+03 2.16 2.023192710e+03 2.023192710e+03 2.18 1.751374715e+03 1.751374715e+03 2.20 1.517461490e+03 1.517461490e+03 2.22 1.315938810e+03 1.315938810e+03 2.24 1.142129414e+03 1.142129414e+03 2.26 9.920669987e+02 9.920669987e+02 2.28 8.623714735e+02 8.623714735e+02 2.30 7.501588469e+02 7.501588469e+02 2.32 6.529767166e+02 6.529767166e+02 2.34 5.687313434e+02 5.687313434e+02 2.36 4.956329968e+02 4.956329968e+02 2.38 4.321499199e+02 4.321499199e+02 2.40 3.769699107e+02 3.769699107e+02 2.42 3.289668362e+02 3.289668362e+02 2.44 2.871732143e+02 2.871732143e+02 2.46 2.507587308e+02 2.507587308e+02 2.48 2.190089523e+02 2.190089523e+02 2.50 1.913049356e+02 1.913049356e+02 2.52 1.671152645e+02 1.671152645e+02 2.54 1.459807246e+02 1.459807246e+02 2.56 1.275043818e+02 1.275043818e+02 2.58 1.113428043e+02 1.113428043e+02 2.60 9.719818517e+01 9.719818517e+01 2.62 8.481286992e+01 8.481286992e+01 2.64 7.396344752e+01 7.396344752e+01 2.66 6.445564014e+01 6.445564014e+01 2.68 5.611993399e+01 5.611993399e+01 2.70 4.881015594e+01 4.881015594e+01 2.72 4.239864246e+01 4.239864246e+01 2.74 3.677561478e+01 3.677561478e+01 2.76 3.184126046e+01 3.184126046e+01 2.78 2.751060449e+01 2.751060449e+01 2.80 2.370953447e+01 2.370953447e+01 2.82 2.037330957e+01 2.037330957e+01 2.84 1.744530206e+01 1.744530206e+01 2.86 1.487595932e+01 1.487595932e+01 2.88 1.262188553e+01 1.262188553e+01 2.90 1.064500323e+01 1.064500323e+01 2.92 8.911955977e+00 8.911955977e+00 2.94 7.393492359e+00 7.393492359e+00 2.96 6.063809218e+00 6.063809218e+00 2.98 4.900290707e+00 4.900290707e+00 3.00 3.883221670e+00 3.883221670e+00 3.02 2.995363829e+00 2.995363829e+00 3.04 2.221319662e+00 2.221319662e+00 3.06 1.547569753e+00 1.547569753e+00 3.08 9.622465596e-01 9.622465596e-01 3.10 4.550774384e-01 4.550774384e-01 3.12 1.695008621e-02 1.695008621e-02 3.14 -3.606389992e-01 -3.606389992e-01 3.16 -6.847989771e-01 -6.847989771e-01 3.18 -9.618518505e-01 -9.618518505e-01 3.20 -1.197361715e+00 -1.197361715e+00 3.22 -1.396314658e+00 -1.396314658e+00 3.24 -1.562961217e+00 -1.562961217e+00 3.26 -1.701127041e+00 -1.701127041e+00 3.28 -1.814223410e+00 -1.814223410e+00 3.30 -1.905273429e+00 -1.905273429e+00 3.32 -1.976958458e+00 -1.976958458e+00 3.34 -2.031658735e+00 -2.031658735e+00 3.36 -2.071596731e+00 -2.071596731e+00 3.38 -2.098528057e+00 -2.098528057e+00 3.40 -2.114118242e+00 -2.114118242e+00 3.42 -2.119860962e+00 -2.119860962e+00 3.44 -2.117144740e+00 -2.117144740e+00 3.46 -2.107185242e+00 -2.107185242e+00 3.48 -2.090904573e+00 -2.090904573e+00 3.50 -2.069248107e+00 -2.069248107e+00 3.52 -2.043054960e+00 -2.043054960e+00 3.54 -2.013073272e+00 -2.013073272e+00 3.56 -1.979963924e+00 -1.979963924e+00 3.58 -1.944311500e+00 -1.944311500e+00 3.60 -1.906631907e+00 -1.906631907e+00 3.62 -1.867378137e+00 -1.867378137e+00 3.64 -1.826947589e+00 -1.826947589e+00 3.66 -1.785686986e+00 -1.785686986e+00 3.68 -1.743897281e+00 -1.743897281e+00 3.70 -1.701796375e+00 -1.701796375e+00 3.72 -1.659710365e+00 -1.659710365e+00 3.74 -1.617782129e+00 -1.617782129e+00 3.76 -1.576147810e+00 -1.576147810e+00 3.78 -1.534940554e+00 -1.534940554e+00 3.80 -1.494268074e+00 -1.494268074e+00 3.82 -1.454219281e+00 -1.454219281e+00 3.84 -1.414863419e+00 -1.414863419e+00 3.86 -1.376252793e+00 -1.376252793e+00 3.88 -1.338432888e+00 -1.338432888e+00 3.90 -1.301465774e+00 -1.301465774e+00 3.92 -1.265314502e+00 -1.265314502e+00 3.94 -1.229985929e+00 -1.229985929e+00 3.96 -1.195479178e+00 -1.195479178e+00 3.98 -1.161787114e+00 -1.161787114e+00 4.00 -1.128897526e+00 -1.128897526e+00 4.02 -1.096794173e+00 -1.096794173e+00 4.04 -1.065457705e+00 -1.065457705e+00 4.06 -1.034866466e+00 -1.034866466e+00 4.08 -1.004997185e+00 -1.004997185e+00 4.10 -9.758255741e-01 -9.758255741e-01 4.12 -9.473268310e-01 -9.473268310e-01 4.14 -9.194760616e-01 -9.194760616e-01 4.16 -8.922486309e-01 -8.922486309e-01 4.18 -8.656204500e-01 -8.656204500e-01 4.20 -8.395682058e-01 -8.395682058e-01 4.22 -8.142286789e-01 -8.142286789e-01 4.24 -7.894364671e-01 -7.894364671e-01 4.26 -7.651174446e-01 -7.651174446e-01 4.28 -7.412597068e-01 -7.412597068e-01 4.30 -7.178516481e-01 -7.178516481e-01 4.32 -6.948821123e-01 -6.948821123e-01 4.34 -6.723402263e-01 -6.723402263e-01 4.36 -6.502163114e-01 -6.502163114e-01 4.38 -6.285013402e-01 -6.285013402e-01 4.40 -6.071869859e-01 -6.071869859e-01 4.42 -5.862657910e-01 -5.862657910e-01 4.44 -5.657311965e-01 -5.657311965e-01 4.46 -5.455775585e-01 -5.455775585e-01 4.48 -5.258001509e-01 -5.258001509e-01 4.50 -5.064423827e-01 -5.064423827e-01 4.52 -4.874613709e-01 -4.874613709e-01 4.54 -4.688365858e-01 -4.688365858e-01 4.56 -4.505685912e-01 -4.505685912e-01 4.58 -4.326584807e-01 -4.326584807e-01 4.60 -4.151078515e-01 -4.151078515e-01 4.62 -3.979187703e-01 -3.979187703e-01 4.64 -3.810937313e-01 -3.810937313e-01 4.66 -3.646356074e-01 -3.646356074e-01 4.68 -3.485475952e-01 -3.485475952e-01 4.70 -3.328331539e-01 -3.328331539e-01 4.72 -3.174959394e-01 -3.174959394e-01 4.74 -3.025397344e-01 -3.025397344e-01 4.76 -2.879699875e-01 -2.879699875e-01 4.78 -2.738098353e-01 -2.738098353e-01 4.80 -2.600380350e-01 -2.600380350e-01 4.82 -2.466587415e-01 -2.466587415e-01 4.84 -2.336757186e-01 -2.336757186e-01 4.86 -2.210899337e-01 -2.210899337e-01 4.88 -2.089057383e-01 -2.089057383e-01 4.90 -1.971269903e-01 -1.971269903e-01 4.92 -1.857554677e-01 -1.857554677e-01 4.94 -1.747923210e-01 -1.747923210e-01 4.96 -1.642375893e-01 -1.642375893e-01 4.98 -1.540913921e-01 -1.540913921e-01 5.00 -1.443528529e-01 -1.443528529e-01 5.02 -1.350201816e-01 -1.350201816e-01 5.04 -1.260907845e-01 -1.260907845e-01 5.06 -1.175612520e-01 -1.175612520e-01 5.08 -1.094273547e-01 -1.094273547e-01 5.10 -1.016840479e-01 -1.016840479e-01 5.12 -9.432548437e-02 -9.432548437e-02 5.14 -8.734503496e-02 -8.734503496e-02 5.16 -8.073531660e-02 -8.073531660e-02 5.18 -7.448822787e-02 -7.448822787e-02 5.20 -6.859499084e-02 -6.859499084e-02 5.22 -6.304619892e-02 -6.304619892e-02 5.24 -5.783186986e-02 -5.783186986e-02 5.26 -5.294150331e-02 -5.294150331e-02 5.28 -4.836414183e-02 -4.836414183e-02 5.30 -4.408843478e-02 -4.408843478e-02 5.32 -4.010270413e-02 -4.010270413e-02 5.34 -3.639501129e-02 -3.639501129e-02 5.36 -3.295322424e-02 -3.295322424e-02 5.38 -2.976508413e-02 -2.976508413e-02 5.40 -2.681827055e-02 -2.681827055e-02 5.42 -2.410046480e-02 -2.410046480e-02 5.44 -2.159941062e-02 -2.159941062e-02 5.46 -1.930297161e-02 -1.930297161e-02 5.48 -1.719918511e-02 -1.719918511e-02 5.50 -1.527631193e-02 -1.527631193e-02 5.52 -1.352288165e-02 -1.352288165e-02 5.54 -1.192773339e-02 -1.192773339e-02 5.56 -1.048005163e-02 -1.048005163e-02 5.58 -9.169397241e-03 -9.169397241e-03 5.60 -7.985733555e-03 -7.985733555e-03 5.62 -6.919447607e-03 -6.919447607e-03 5.64 -5.961366631e-03 -5.961366631e-03 5.66 -5.102769990e-03 -5.102769990e-03 5.68 -4.335396780e-03 -4.335396780e-03 5.70 -3.651449342e-03 -3.651449342e-03 5.72 -3.043592993e-03 -3.043592993e-03 5.74 -2.504952293e-03 -2.504952293e-03 5.76 -2.029104181e-03 -2.029104181e-03 5.78 -1.610068335e-03 -1.610068335e-03 5.80 -1.269337354e-03 -1.269337354e-03 5.82 -1.002319981e-03 -1.002319981e-03 5.84 -7.688649364e-04 -7.688649364e-04 5.86 -5.655075824e-04 -5.655075824e-04 5.88 -3.890645055e-04 -3.890645055e-04 5.90 -2.366203901e-04 -2.366203901e-04 5.92 -1.055141981e-04 -1.055141981e-04 5.94 6.675121064e-06 6.675121064e-06 5.96 4.080595109e-05 4.080595109e-05 5.98 3.790747276e-05 3.790747276e-05 6.00 3.517323367e-05 3.517323367e-05