# 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 = BrLi2Rb # 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 4.700264908e+05 4.700264908e+05 1.32 3.743484225e+05 3.743484225e+05 1.34 2.991270300e+05 2.991270300e+05 1.36 2.397810051e+05 2.397810051e+05 1.38 1.928010864e+05 1.928010864e+05 1.40 1.554878861e+05 1.554878861e+05 1.42 1.257580298e+05 1.257580298e+05 1.44 1.019969132e+05 1.019969132e+05 1.46 8.294929565e+04 8.294929565e+04 1.48 6.763572933e+04 6.763572933e+04 1.50 5.528948088e+04 5.528948088e+04 1.52 4.530837024e+04 4.530837024e+04 1.54 3.721776922e+04 3.721776922e+04 1.56 3.064270899e+04 3.064270899e+04 1.58 2.528587619e+04 2.528587619e+04 1.60 2.091092064e+04 2.091092064e+04 1.62 1.732944635e+04 1.732944635e+04 1.64 1.439077939e+04 1.439077939e+04 1.66 1.197416176e+04 1.197416176e+04 1.68 9.982534292e+03 9.982534292e+03 1.70 8.337690935e+03 8.337690935e+03 1.72 6.976476602e+03 6.976476602e+03 1.74 5.847739213e+03 5.847739213e+03 1.76 4.909973143e+03 4.909973143e+03 1.78 4.129413021e+03 4.129413021e+03 1.80 3.478492046e+03 3.478492046e+03 1.82 2.934703038e+03 2.934703038e+03 1.84 2.479637180e+03 2.479637180e+03 1.86 2.098187925e+03 2.098187925e+03 1.88 1.777915216e+03 1.777915216e+03 1.90 1.508577042e+03 1.508577042e+03 1.92 1.281722741e+03 1.281722741e+03 1.94 1.090363633e+03 1.090363633e+03 1.96 9.287188639e+02 9.287188639e+02 1.98 7.919741270e+02 7.919741270e+02 2.00 6.761301508e+02 6.761301508e+02 2.02 5.778602172e+02 5.778602172e+02 2.04 4.943890867e+02 4.943890867e+02 2.06 4.233958491e+02 4.233958491e+02 2.08 3.629416782e+02 3.629416782e+02 2.10 3.114003941e+02 3.114003941e+02 2.12 2.674060919e+02 2.674060919e+02 2.14 2.298115419e+02 2.298115419e+02 2.16 1.976489195e+02 1.976489195e+02 2.18 1.701028265e+02 1.701028265e+02 2.20 1.464845592e+02 1.464845592e+02 2.22 1.262152943e+02 1.262152943e+02 2.24 1.088039736e+02 1.088039736e+02 2.26 9.383279946e+01 9.383279946e+01 2.28 8.094694541e+01 8.094694541e+01 2.30 6.984590738e+01 6.984590738e+01 2.32 6.027401992e+01 6.027401992e+01 2.34 5.201381393e+01 5.201381393e+01 2.36 4.487932672e+01 4.487932672e+01 2.38 3.871296629e+01 3.871296629e+01 2.40 3.337973233e+01 3.337973233e+01 2.42 2.876376736e+01 2.876376736e+01 2.44 2.476695137e+01 2.476695137e+01 2.46 2.130304340e+01 2.130304340e+01 2.48 1.829953799e+01 1.829953799e+01 2.50 1.569338217e+01 1.569338217e+01 2.52 1.343195315e+01 1.343195315e+01 2.54 1.146905024e+01 1.146905024e+01 2.56 9.764803783e+00 9.764803783e+00 2.58 8.284856464e+00 8.284856464e+00 2.60 6.999443149e+00 6.999443149e+00 2.62 5.883000603e+00 5.883000603e+00 2.64 4.913358841e+00 4.913358841e+00 2.66 4.071407688e+00 4.071407688e+00 2.68 3.340230803e+00 3.340230803e+00 2.70 2.706496227e+00 2.706496227e+00 2.72 2.156860766e+00 2.156860766e+00 2.74 1.680445363e+00 1.680445363e+00 2.76 1.267931232e+00 1.267931232e+00 2.78 9.109388169e-01 9.109388169e-01 2.80 6.022714637e-01 6.022714637e-01 2.82 3.356927759e-01 3.356927759e-01 2.84 1.057667094e-01 1.057667094e-01 2.86 -9.224387234e-02 -9.224387234e-02 2.88 -2.624694940e-01 -2.624694940e-01 2.90 -4.085239875e-01 -4.085239875e-01 2.92 -5.335507247e-01 -5.335507247e-01 2.94 -6.402897224e-01 -6.402897224e-01 2.96 -7.313264758e-01 -7.313264758e-01 2.98 -8.087425890e-01 -8.087425890e-01 3.00 -8.741398067e-01 -8.741398067e-01 3.02 -9.290094059e-01 -9.290094059e-01 3.04 -9.748569426e-01 -9.748569426e-01 3.06 -1.012752006e+00 -1.012752006e+00 3.08 -1.043690709e+00 -1.043690709e+00 3.10 -1.068571122e+00 -1.068571122e+00 3.12 -1.088167810e+00 -1.088167810e+00 3.14 -1.103148744e+00 -1.103148744e+00 3.16 -1.114089689e+00 -1.114089689e+00 3.18 -1.121506243e+00 -1.121506243e+00 3.20 -1.125825948e+00 -1.125825948e+00 3.22 -1.127451867e+00 -1.127451867e+00 3.24 -1.126644241e+00 -1.126644241e+00 3.26 -1.123669272e+00 -1.123669272e+00 3.28 -1.118774057e+00 -1.118774057e+00 3.30 -1.112175452e+00 -1.112175452e+00 3.32 -1.104065083e+00 -1.104065083e+00 3.34 -1.094613606e+00 -1.094613606e+00 3.36 -1.083974279e+00 -1.083974279e+00 3.38 -1.072277064e+00 -1.072277064e+00 3.40 -1.059659161e+00 -1.059659161e+00 3.42 -1.046237321e+00 -1.046237321e+00 3.44 -1.032119600e+00 -1.032119600e+00 3.46 -1.017406483e+00 -1.017406483e+00 3.48 -1.002192073e+00 -1.002192073e+00 3.50 -9.867201660e-01 -9.867201660e-01 3.52 -9.710963534e-01 -9.710963534e-01 3.54 -9.551421681e-01 -9.551421681e-01 3.56 -9.389445826e-01 -9.389445826e-01 3.58 -9.225835669e-01 -9.225835669e-01 3.60 -9.061355690e-01 -9.061355690e-01 3.62 -8.896736034e-01 -8.896736034e-01 3.64 -8.732466077e-01 -8.732466077e-01 3.66 -8.569078449e-01 -8.569078449e-01 3.68 -8.407046155e-01 -8.407046155e-01 3.70 -8.246784650e-01 -8.246784650e-01 3.72 -8.090265914e-01 -8.090265914e-01 3.74 -7.936262903e-01 -7.936262903e-01 3.76 -7.784614052e-01 -7.784614052e-01 3.78 -7.635583317e-01 -7.635583317e-01 3.80 -7.489383289e-01 -7.489383289e-01 3.82 -7.346179259e-01 -7.346179259e-01 3.84 -7.206093361e-01 -7.206093361e-01 3.86 -7.069208748e-01 -7.069208748e-01 3.88 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-4.469837618e-01 4.40 -4.394492416e-01 -4.394492416e-01 4.42 -4.320160802e-01 -4.320160802e-01 4.44 -4.246783403e-01 -4.246783403e-01 4.46 -4.174301354e-01 -4.174301354e-01 4.48 -4.102656480e-01 -4.102656480e-01 4.50 -4.032263724e-01 -4.032263724e-01 4.52 -3.962667239e-01 -3.962667239e-01 4.54 -3.893627310e-01 -3.893627310e-01 4.56 -3.825108310e-01 -3.825108310e-01 4.58 -3.757073709e-01 -3.757073709e-01 4.60 -3.689486538e-01 -3.689486538e-01 4.62 -3.622309840e-01 -3.622309840e-01 4.64 -3.555507117e-01 -3.555507117e-01 4.66 -3.489052230e-01 -3.489052230e-01 4.68 -3.422900011e-01 -3.422900011e-01 4.70 -3.357017518e-01 -3.357017518e-01 4.72 -3.291374389e-01 -3.291374389e-01 4.74 -3.225942630e-01 -3.225942630e-01 4.76 -3.160711126e-01 -3.160711126e-01 4.78 -3.095849971e-01 -3.095849971e-01 4.80 -3.031093986e-01 -3.031093986e-01 4.82 -2.966433593e-01 -2.966433593e-01 4.84 -2.901861457e-01 -2.901861457e-01 4.86 -2.837373426e-01 -2.837373426e-01 4.88 -2.772968699e-01 -2.772968699e-01 4.90 -2.708649971e-01 -2.708649971e-01 4.92 -2.644423519e-01 -2.644423519e-01 4.94 -2.580299261e-01 -2.580299261e-01 4.96 -2.516289218e-01 -2.516289218e-01 4.98 -2.452411929e-01 -2.452411929e-01 5.00 -2.388688602e-01 -2.388688602e-01 5.02 -2.325143453e-01 -2.325143453e-01 5.04 -2.261804038e-01 -2.261804038e-01 5.06 -2.198701102e-01 -2.198701102e-01 5.08 -2.135868384e-01 -2.135868384e-01 5.10 -2.073342407e-01 -2.073342407e-01 5.12 -2.011162239e-01 -2.011162239e-01 5.14 -1.949369235e-01 -1.949369235e-01 5.16 -1.888073908e-01 -1.888073908e-01 5.18 -1.827320350e-01 -1.827320350e-01 5.20 -1.767066713e-01 -1.767066713e-01 5.22 -1.707363501e-01 -1.707363501e-01 5.24 -1.648314477e-01 -1.648314477e-01 5.26 -1.590589103e-01 -1.590589103e-01 5.28 -1.533463669e-01 -1.533463669e-01 5.30 -1.477002280e-01 -1.477002280e-01 5.32 -1.421264990e-01 -1.421264990e-01 5.34 -1.366309886e-01 -1.366309886e-01 5.36 -1.312192884e-01 -1.312192884e-01 5.38 -1.258967529e-01 -1.258967529e-01 5.40 -1.206684803e-01 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