# 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 = Id2NaRb # 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 4.021627705e+06 4.021627705e+06 1.42 3.245304534e+06 3.245304534e+06 1.44 2.626577997e+06 2.626577997e+06 1.46 2.131914297e+06 2.131914297e+06 1.48 1.735236562e+06 1.735236562e+06 1.50 1.416195525e+06 1.416195525e+06 1.52 1.158859912e+06 1.158859912e+06 1.54 9.507152362e+05 9.507152362e+05 1.56 7.819006572e+05 7.819006572e+05 1.58 6.446221164e+05 6.446221164e+05 1.60 5.327007603e+05 5.327007603e+05 1.62 4.412238171e+05 4.412238171e+05 1.64 3.662737852e+05 3.662737852e+05 1.66 3.047184701e+05 3.047184701e+05 1.68 2.540468171e+05 2.540468171e+05 1.70 2.122397708e+05 2.122397708e+05 1.72 1.776703620e+05 1.776703620e+05 1.74 1.490241210e+05 1.490241210e+05 1.76 1.252362285e+05 1.252362285e+05 1.78 1.054421619e+05 1.054421619e+05 1.80 8.893840600e+04 8.893840600e+04 1.82 7.515117340e+04 7.515117340e+04 1.84 6.361129817e+04 6.361129817e+04 1.86 5.393446806e+04 5.393446806e+04 1.88 4.580513714e+04 4.580513714e+04 1.90 3.896374416e+04 3.896374416e+04 1.92 3.319618980e+04 3.319618980e+04 1.94 2.832566612e+04 2.832566612e+04 1.96 2.420583778e+04 2.420583778e+04 1.98 2.071537229e+04 2.071537229e+04 2.00 1.775347146e+04 1.775347146e+04 2.02 1.523615874e+04 1.523615874e+04 2.04 1.309346553e+04 1.309346553e+04 2.06 1.126694376e+04 1.126694376e+04 2.08 9.707688080e+03 9.707688080e+03 2.10 8.374711268e+03 8.374711268e+03 2.12 7.233606241e+03 7.233606241e+03 2.14 6.255435902e+03 6.255435902e+03 2.16 5.415816990e+03 5.415816990e+03 2.18 4.694192590e+03 4.694192590e+03 2.20 4.073196012e+03 4.073196012e+03 2.22 3.538133621e+03 3.538133621e+03 2.24 3.076562763e+03 3.076562763e+03 2.26 2.677921556e+03 2.677921556e+03 2.28 2.333221348e+03 2.333221348e+03 2.30 2.034825423e+03 2.034825423e+03 2.32 1.776229504e+03 1.776229504e+03 2.34 1.551881134e+03 1.551881134e+03 2.36 1.357037776e+03 1.357037776e+03 2.38 1.187643058e+03 1.187643058e+03 2.40 1.040223871e+03 1.040223871e+03 2.42 9.118087133e+02 9.118087133e+02 2.44 7.998334700e+02 7.998334700e+02 2.46 7.021007024e+02 7.021007024e+02 2.48 6.167201090e+02 6.167201090e+02 2.50 5.420634259e+02 5.420634259e+02 2.52 4.767261144e+02 4.767261144e+02 2.54 4.194957366e+02 4.194957366e+02 2.56 3.693251076e+02 3.693251076e+02 2.58 3.253093690e+02 3.253093690e+02 2.60 2.866602005e+02 2.866602005e+02 2.62 2.526978852e+02 2.526978852e+02 2.64 2.228331286e+02 2.228331286e+02 2.66 1.965512332e+02 1.965512332e+02 2.68 1.734061216e+02 1.734061216e+02 2.70 1.530097414e+02 1.530097414e+02 2.72 1.350241622e+02 1.350241622e+02 2.74 1.191545421e+02 1.191545421e+02 2.76 1.051435753e+02 1.051435753e+02 2.78 9.276651503e+01 9.276651503e+01 2.80 8.182687701e+01 8.182687701e+01 2.82 7.215271750e+01 7.215271750e+01 2.84 6.359340218e+01 6.359340218e+01 2.86 5.601660829e+01 5.601660829e+01 2.88 4.930748143e+01 4.930748143e+01 2.90 4.336430854e+01 4.336430854e+01 2.92 3.809940931e+01 3.809940931e+01 2.94 3.343171559e+01 3.343171559e+01 2.96 2.929267537e+01 2.929267537e+01 2.98 2.562163202e+01 2.562163202e+01 3.00 2.236503608e+01 2.236503608e+01 3.02 1.947570825e+01 1.947570825e+01 3.04 1.691193180e+01 1.691193180e+01 3.06 1.463691898e+01 1.463691898e+01 3.08 1.261816614e+01 1.261816614e+01 3.10 1.082693715e+01 1.082693715e+01 3.12 9.237811857e+00 9.237811857e+00 3.14 7.828310598e+00 7.828310598e+00 3.16 6.578534329e+00 6.578534329e+00 3.18 5.470681678e+00 5.470681678e+00 3.20 4.489113442e+00 4.489113442e+00 3.22 3.620095389e+00 3.620095389e+00 3.24 2.851308059e+00 2.851308059e+00 3.26 2.171818159e+00 2.171818159e+00 3.28 1.571920990e+00 1.571920990e+00 3.30 1.042996123e+00 1.042996123e+00 3.32 5.776982268e-01 5.776982268e-01 3.34 1.688123706e-01 1.688123706e-01 3.36 -1.896605227e-01 -1.896605227e-01 3.38 -5.031033467e-01 -5.031033467e-01 3.40 -7.763098598e-01 -7.763098598e-01 3.42 -1.013552466e+00 -1.013552466e+00 3.44 -1.218642226e+00 -1.218642226e+00 3.46 -1.395052178e+00 -1.395052178e+00 3.48 -1.545749310e+00 -1.545749310e+00 3.50 -1.673401999e+00 -1.673401999e+00 3.52 -1.780493182e+00 -1.780493182e+00 3.54 -1.869220439e+00 -1.869220439e+00 3.56 -1.941552400e+00 -1.941552400e+00 3.58 -1.999258080e+00 -1.999258080e+00 3.60 -2.043930945e+00 -2.043930945e+00 3.62 -2.077008213e+00 -2.077008213e+00 3.64 -2.099787747e+00 -2.099787747e+00 3.66 -2.113442812e+00 -2.113442812e+00 3.68 -2.119200632e+00 -2.119200632e+00 3.70 -2.117834683e+00 -2.117834683e+00 3.72 -2.110200327e+00 -2.110200327e+00 3.74 -2.097092184e+00 -2.097092184e+00 3.76 -2.079230456e+00 -2.079230456e+00 3.78 -2.057266413e+00 -2.057266413e+00 3.80 -2.031787958e+00 -2.031787958e+00 3.82 -2.003324939e+00 -2.003324939e+00 3.84 -1.972353865e+00 -1.972353865e+00 3.86 -1.939302163e+00 -1.939302163e+00 3.88 -1.904551102e+00 -1.904551102e+00 3.90 -1.868440948e+00 -1.868440948e+00 3.92 -1.831275208e+00 -1.831275208e+00 3.94 -1.793307228e+00 -1.793307228e+00 3.96 -1.754767989e+00 -1.754767989e+00 3.98 -1.715931493e+00 -1.715931493e+00 4.00 -1.676915533e+00 -1.676915533e+00 4.02 -1.637873001e+00 -1.637873001e+00 4.04 -1.598934167e+00 -1.598934167e+00 4.06 -1.560206626e+00 -1.560206626e+00 4.08 -1.521783674e+00 -1.521783674e+00 4.10 -1.483742138e+00 -1.483742138e+00 4.12 -1.446143281e+00 -1.446143281e+00 4.14 -1.409035968e+00 -1.409035968e+00 4.16 -1.372458361e+00 -1.372458361e+00 4.18 -1.336439468e+00 -1.336439468e+00 4.20 -1.301000578e+00 -1.301000578e+00 4.22 -1.266156541e+00 -1.266156541e+00 4.24 -1.231916930e+00 -1.231916930e+00 4.26 -1.198287054e+00 -1.198287054e+00 4.28 -1.165268846e+00 -1.165268846e+00 4.30 -1.132861630e+00 -1.132861630e+00 4.32 -1.101062761e+00 -1.101062761e+00 4.34 -1.069868161e+00 -1.069868161e+00 4.36 -1.039272750e+00 -1.039272750e+00 4.38 -1.009270795e+00 -1.009270795e+00 4.40 -9.798561661e-01 -9.798561661e-01 4.42 -9.510225356e-01 -9.510225356e-01 4.44 -9.227635099e-01 -9.227635099e-01 4.46 -8.950727171e-01 -8.950727171e-01 4.48 -8.679438534e-01 -8.679438534e-01 4.50 -8.415913339e-01 -8.415913339e-01 4.52 -8.158193553e-01 -8.158193553e-01 4.54 -7.905361335e-01 -7.905361335e-01 4.56 -7.657445327e-01 -7.657445327e-01 4.58 -7.414442214e-01 -7.414442214e-01 4.60 -7.176390440e-01 -7.176390440e-01 4.62 -6.943285423e-01 -6.943285423e-01 4.64 -6.715111258e-01 -6.715111258e-01 4.66 -6.491842668e-01 -6.491842668e-01 4.68 -6.273445975e-01 -6.273445975e-01 4.70 -6.059880041e-01 -6.059880041e-01 4.72 -5.851097181e-01 -5.851097181e-01 4.74 -5.647044052e-01 -5.647044052e-01 4.76 -5.447662518e-01 -5.447662518e-01 4.78 -5.252890492e-01 -5.252890492e-01 4.80 -5.062662752e-01 -5.062662752e-01 4.82 -4.876911727e-01 -4.876911727e-01 4.84 -4.695568264e-01 -4.695568264e-01 4.86 -4.518562347e-01 -4.518562347e-01 4.88 -4.345823792e-01 -4.345823792e-01 4.90 -4.177282897e-01 -4.177282897e-01 4.92 -4.012871036e-01 -4.012871036e-01 4.94 -3.852521221e-01 -3.852521221e-01 4.96 -3.696161589e-01 -3.696161589e-01 4.98 -3.543722742e-01 -3.543722742e-01 5.00 -3.395161958e-01 -3.395161958e-01 5.02 -3.250422857e-01 -3.250422857e-01 5.04 -3.109452549e-01 -3.109452549e-01 5.06 -2.972201778e-01 -2.972201778e-01 5.08 -2.838625008e-01 -2.838625008e-01 5.10 -2.708680421e-01 -2.708680421e-01 5.12 -2.582329852e-01 -2.582329852e-01 5.14 -2.459538639e-01 -2.459538639e-01 5.16 -2.340275416e-01 -2.340275416e-01 5.18 -2.224501972e-01 -2.224501972e-01 5.20 -2.112193612e-01 -2.112193612e-01 5.22 -2.003338674e-01 -2.003338674e-01 5.24 -1.897915289e-01 -1.897915289e-01 5.26 -1.795902983e-01 -1.795902983e-01 5.28 -1.697282162e-01 -1.697282162e-01 5.30 -1.602033582e-01 -1.602033582e-01 5.32 -1.510137802e-01 -1.510137802e-01 5.34 -1.421574643e-01 -1.421574643e-01 5.36 -1.336322649e-01 -1.336322649e-01 5.38 -1.254358564e-01 -1.254358564e-01 5.40 -1.175656842e-01 -1.175656842e-01 5.42 -1.100189183e-01 -1.100189183e-01 5.44 -1.027924121e-01 -1.027924121e-01 5.46 -9.588266479e-02 -9.588266479e-02 5.48 -8.928579071e-02 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