# 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 = CsIdRb2 # 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 nan nan 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 1.765393709e+06 1.765393709e+06 1.50 1.441670038e+06 1.441670038e+06 1.52 1.180427565e+06 1.180427565e+06 1.54 9.690155272e+05 9.690155272e+05 1.56 7.974623928e+05 7.974623928e+05 1.58 6.578834371e+05 6.578834371e+05 1.60 5.440254696e+05 5.440254696e+05 1.62 4.509147272e+05 4.509147272e+05 1.64 3.745835440e+05 3.745835440e+05 1.66 3.118582739e+05 3.118582739e+05 1.68 2.601934173e+05 2.601934173e+05 1.70 2.175417310e+05 2.175417310e+05 1.72 1.822526350e+05 1.822526350e+05 1.74 1.529919769e+05 1.529919769e+05 1.76 1.286785535e+05 1.286785535e+05 1.78 1.084342018e+05 1.084342018e+05 1.80 9.154394053e+04 9.154394053e+04 1.82 7.742434322e+04 7.742434322e+04 1.84 6.559817742e+04 6.559817742e+04 1.86 5.567430457e+04 5.567430457e+04 1.88 4.733143696e+04 4.733143696e+04 1.90 4.030514155e+04 4.030514155e+04 1.92 3.437722023e+04 3.437722023e+04 1.94 2.936738229e+04 2.936738229e+04 1.96 2.512632436e+04 2.512632436e+04 1.98 2.153017022e+04 2.153017022e+04 2.00 1.847597751e+04 1.847597751e+04 2.02 1.587796378e+04 1.587796378e+04 2.04 1.366458845e+04 1.366458845e+04 2.06 1.177605748e+04 1.177605748e+04 2.08 1.016231213e+04 1.016231213e+04 2.10 8.781376343e+03 8.781376343e+03 2.12 7.597986691e+03 7.597986691e+03 2.14 6.582471373e+03 6.582471373e+03 2.16 5.709827677e+03 5.709827677e+03 2.18 4.958949137e+03 4.958949137e+03 2.20 4.311997007e+03 4.311997007e+03 2.22 3.753872195e+03 3.753872195e+03 2.24 3.271775322e+03 3.271775322e+03 2.26 2.854833660e+03 2.854833660e+03 2.28 2.493795194e+03 2.493795194e+03 2.30 2.180790592e+03 2.180790592e+03 2.32 1.909110107e+03 1.909110107e+03 2.34 1.673025105e+03 1.673025105e+03 2.36 1.467638676e+03 1.467638676e+03 2.38 1.288759236e+03 1.288759236e+03 2.40 1.132794714e+03 1.132794714e+03 2.42 9.966667045e+02 9.966667045e+02 2.44 8.777223932e+02 8.777223932e+02 2.46 7.736838223e+02 7.736838223e+02 2.48 6.825895854e+02 6.825895854e+02 2.50 6.027475274e+02 6.027475274e+02 2.52 5.326989352e+02 5.326989352e+02 2.54 4.711824793e+02 4.711824793e+02 2.56 4.171070185e+02 4.171070185e+02 2.58 3.695273127e+02 3.695273127e+02 2.60 3.276237724e+02 3.276237724e+02 2.62 2.906858852e+02 2.906858852e+02 2.64 2.580967032e+02 2.580967032e+02 2.66 2.293179075e+02 2.293179075e+02 2.68 2.038817625e+02 2.038817625e+02 2.70 1.813805595e+02 1.813805595e+02 2.72 1.614578679e+02 1.614578679e+02 2.74 1.438045382e+02 1.438045382e+02 2.76 1.281492469e+02 1.281492469e+02 2.78 1.142546502e+02 1.142546502e+02 2.80 1.019129387e+02 1.019129387e+02 2.82 9.094179367e+01 9.094179367e+01 2.84 8.118138945e+01 8.118138945e+01 2.86 7.249158588e+01 7.249158588e+01 2.88 6.474976444e+01 6.474976444e+01 2.90 5.784729278e+01 5.784729278e+01 2.92 5.168935631e+01 5.168935631e+01 2.94 4.619107170e+01 4.619107170e+01 2.96 4.127837630e+01 4.127837630e+01 2.98 3.688592486e+01 3.688592486e+01 3.00 3.295539949e+01 3.295539949e+01 3.02 2.943642975e+01 2.943642975e+01 3.04 2.628404116e+01 2.628404116e+01 3.06 2.345832126e+01 2.345832126e+01 3.08 2.092392481e+01 2.092392481e+01 3.10 1.864952953e+01 1.864952953e+01 3.12 1.660736442e+01 1.660736442e+01 3.14 1.477279852e+01 1.477279852e+01 3.16 1.312392133e+01 1.312392133e+01 3.18 1.164120766e+01 1.164120766e+01 3.20 1.030737013e+01 1.030737013e+01 3.22 9.107136952e+00 9.107136952e+00 3.24 8.026800320e+00 8.026800320e+00 3.26 7.054147268e+00 7.054147268e+00 3.28 6.178288578e+00 6.178288578e+00 3.30 5.389508755e+00 5.389508755e+00 3.32 4.679181948e+00 4.679181948e+00 3.34 4.039418831e+00 4.039418831e+00 3.36 3.463368662e+00 3.463368662e+00 3.38 2.944816914e+00 2.944816914e+00 3.40 2.478193257e+00 2.478193257e+00 3.42 2.058499499e+00 2.058499499e+00 3.44 1.681245850e+00 1.681245850e+00 3.46 1.342394570e+00 1.342394570e+00 3.48 1.038310132e+00 1.038310132e+00 3.50 7.657154406e-01 7.657154406e-01 3.52 5.216640034e-01 5.216640034e-01 3.54 3.034711355e-01 3.034711355e-01 3.56 1.085407644e-01 1.085407644e-01 3.58 -6.512231830e-02 -6.512231830e-02 3.60 -2.194838616e-01 -2.194838616e-01 3.62 -3.563577137e-01 -3.563577137e-01 3.64 -4.774039174e-01 -4.774039174e-01 3.66 -5.841168599e-01 -5.841168599e-01 3.68 -6.779369924e-01 -6.779369924e-01 3.70 -7.600050494e-01 -7.600050494e-01 3.72 -8.314439136e-01 -8.314439136e-01 3.74 -8.932859265e-01 -8.932859265e-01 3.76 -9.464728370e-01 -9.464728370e-01 3.78 -9.918626525e-01 -9.918626525e-01 3.80 -1.030236469e+00 -1.030236469e+00 3.82 -1.062304965e+00 -1.062304965e+00 3.84 -1.088741654e+00 -1.088741654e+00 3.86 -1.110101709e+00 -1.110101709e+00 3.88 -1.126914784e+00 -1.126914784e+00 3.90 -1.139664501e+00 -1.139664501e+00 3.92 -1.148788140e+00 -1.148788140e+00 3.94 -1.154679121e+00 -1.154679121e+00 3.96 -1.157691985e+00 -1.157691985e+00 3.98 -1.158150176e+00 -1.158150176e+00 4.00 -1.156340753e+00 -1.156340753e+00 4.02 -1.152580117e+00 -1.152580117e+00 4.04 -1.147036664e+00 -1.147036664e+00 4.06 -1.139908477e+00 -1.139908477e+00 4.08 -1.131380835e+00 -1.131380835e+00 4.10 -1.121617490e+00 -1.121617490e+00 4.12 -1.110763960e+00 -1.110763960e+00 4.14 -1.098952881e+00 -1.098952881e+00 4.16 -1.086300219e+00 -1.086300219e+00 4.18 -1.072909194e+00 -1.072909194e+00 4.20 -1.058871759e+00 -1.058871759e+00 4.22 -1.044269937e+00 -1.044269937e+00 4.24 -1.029177020e+00 -1.029177020e+00 4.26 -1.013658646e+00 -1.013658646e+00 4.28 -9.977737495e-01 -9.977737495e-01 4.30 -9.815753978e-01 -9.815753978e-01 4.32 -9.651115194e-01 -9.651115194e-01 4.34 -9.484255368e-01 -9.484255368e-01 4.36 -9.315569078e-01 -9.315569078e-01 4.38 -9.145415881e-01 -9.145415881e-01 4.40 -8.974124224e-01 -8.974124224e-01 4.42 -8.801994744e-01 -8.801994744e-01 4.44 -8.629303026e-01 -8.629303026e-01 4.46 -8.456301924e-01 -8.456301924e-01 4.48 -8.283223494e-01 -8.283223494e-01 4.50 -8.112092203e-01 -8.112092203e-01 4.52 -7.941555529e-01 -7.941555529e-01 4.54 -7.771086598e-01 -7.771086598e-01 4.56 -7.600922462e-01 -7.600922462e-01 4.58 -7.431275059e-01 -7.431275059e-01 4.60 -7.262333261e-01 -7.262333261e-01 4.62 -7.094264812e-01 -7.094264812e-01 4.64 -6.927218161e-01 -6.927218161e-01 4.66 -6.761323509e-01 -6.761323509e-01 4.68 -6.596690990e-01 -6.596690990e-01 4.70 -6.433427530e-01 -6.433427530e-01 4.72 -6.271620760e-01 -6.271620760e-01 4.74 -6.111346820e-01 -6.111346820e-01 4.76 -5.952671667e-01 -5.952671667e-01 4.78 -5.795652316e-01 -5.795652316e-01 4.80 -5.640338001e-01 -5.640338001e-01 4.82 -5.486771260e-01 -5.486771260e-01 4.84 -5.334988947e-01 -5.334988947e-01 4.86 -5.185023180e-01 -5.185023180e-01 4.88 -5.036902201e-01 -5.036902201e-01 4.90 -4.890651171e-01 -4.890651171e-01 4.92 -4.746292899e-01 -4.746292899e-01 4.94 -4.603848484e-01 -4.603848484e-01 4.96 -4.463330454e-01 -4.463330454e-01 4.98 -4.324741705e-01 -4.324741705e-01 5.00 -4.188129127e-01 -4.188129127e-01 5.02 -4.053511696e-01 -4.053511696e-01 5.04 -3.920908908e-01 -3.920908908e-01 5.06 -3.790341012e-01 -3.790341012e-01 5.08 -3.661829181e-01 -3.661829181e-01 5.10 -3.535395620e-01 -3.535395620e-01 5.12 -3.411063622e-01 -3.411063622e-01 5.14 -3.288857568e-01 -3.288857568e-01 5.16 -3.168802872e-01 -3.168802872e-01 5.18 -3.050923772e-01 -3.050923772e-01 5.20 -2.935244893e-01 -2.935244893e-01 5.22 -2.821798408e-01 -2.821798408e-01 5.24 -2.710612671e-01 -2.710612671e-01 5.26 -2.601716189e-01 -2.601716189e-01 5.28 -2.495137361e-01 -2.495137361e-01 5.30 -2.390904204e-01 -2.390904204e-01 5.32 -2.289044059e-01 -2.289044059e-01 5.34 -2.189583294e-01 -2.189583294e-01 5.36 -2.092546994e-01 -2.092546994e-01 5.38 -1.997958661e-01 -1.997958661e-01 5.40 -1.905839906e-01 -1.905839906e-01 5.42 -1.816210166e-01 -1.816210166e-01 5.44 -1.729086412e-01 -1.729086412e-01 5.46 -1.644482896e-01 -1.644482896e-01 5.48 -1.562410895e-01 -1.562410895e-01 5.50 -1.482878495e-01 -1.482878495e-01 5.52 -1.405890388e-01 -1.405890388e-01 5.54 -1.331447699e-01 -1.331447699e-01 5.56 -1.259547842e-01 -1.259547842e-01 5.58 -1.190184404e-01 -1.190184404e-01 5.60 -1.123347062e-01 -1.123347062e-01 5.62 -1.059021527e-01 -1.059021527e-01 5.64 -9.971895209e-02 -9.971895209e-02 5.66 -9.378287852e-02 -9.378287852e-02 5.68 -8.809131188e-02 -8.809131188e-02 5.70 -8.264124451e-02 -8.264124451e-02 5.72 -7.742929072e-02 -7.742929072e-02 5.74 -7.246023248e-02 -7.246023248e-02 5.76 -6.773859746e-02 -6.773859746e-02 5.78 -6.323922115e-02 -6.323922115e-02 5.80 -5.895774209e-02 -5.895774209e-02 5.82 -5.488946745e-02 -5.488946745e-02 5.84 -5.102939845e-02 -5.102939845e-02 5.86 -4.737225720e-02 -4.737225720e-02 5.88 -4.391251423e-02 -4.391251423e-02 5.90 -4.064441696e-02 -4.064441696e-02 5.92 -3.756201844e-02 -3.756201844e-02 5.94 -3.465920643e-02 -3.465920643e-02 5.96 -3.192973234e-02 -3.192973234e-02 5.98 -2.936724007e-02 -2.936724007e-02 6.00 -2.696529426e-02 -2.696529426e-02