# 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 = ClCs2F # 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 4.189925822e+05 4.189925822e+05 1.32 nan nan 1.34 nan 2.820961681e+05 1.36 2.325690579e+05 2.325690579e+05 1.38 1.923189187e+05 1.923189187e+05 1.40 1.595023081e+05 1.595023081e+05 1.42 1.326623132e+05 1.326623132e+05 1.44 1.106434722e+05 1.106434722e+05 1.46 9.252665225e+04 9.252665225e+04 1.48 7.757735871e+04 7.757735871e+04 1.50 6.520753259e+04 6.520753259e+04 1.52 5.494416114e+04 5.494416114e+04 1.54 4.640616336e+04 4.640616336e+04 1.56 3.928520629e+04 3.928520629e+04 1.58 3.333112653e+04 3.333112653e+04 1.60 2.834087643e+04 2.834087643e+04 1.62 2.414858214e+04 2.414858214e+04 1.64 2.061835943e+04 2.061835943e+04 1.66 1.763914371e+04 1.763914371e+04 1.68 1.511943930e+04 1.511943930e+04 1.70 1.298385673e+04 1.298385673e+04 1.72 1.117008821e+04 1.117008821e+04 1.74 9.626597730e+03 9.626597730e+03 1.76 8.310551365e+03 8.310551365e+03 1.78 7.186256634e+03 7.186256634e+03 1.80 6.223955321e+03 6.223955321e+03 1.82 5.398874026e+03 5.398874026e+03 1.84 4.690198656e+03 4.690198656e+03 1.86 4.080468493e+03 4.080468493e+03 1.88 3.554947657e+03 3.554947657e+03 1.90 3.101305927e+03 3.101305927e+03 1.92 2.709106838e+03 2.709106838e+03 1.94 2.369502395e+03 2.369502395e+03 1.96 2.074996914e+03 2.074996914e+03 1.98 1.819217422e+03 1.819217422e+03 2.00 1.596751466e+03 1.596751466e+03 2.02 1.402993575e+03 1.402993575e+03 2.04 1.234015768e+03 1.234015768e+03 2.06 1.086459850e+03 1.086459850e+03 2.08 9.574452632e+02 9.574452632e+02 2.10 8.445016136e+02 8.445016136e+02 2.12 7.454743590e+02 7.454743590e+02 2.14 6.585714329e+02 6.585714329e+02 2.16 5.822249601e+02 5.822249601e+02 2.18 5.150789947e+02 5.150789947e+02 2.20 4.559619635e+02 4.559619635e+02 2.22 4.038602526e+02 4.038602526e+02 2.24 3.578942176e+02 3.578942176e+02 2.26 3.173021665e+02 3.173021665e+02 2.28 2.814085871e+02 2.814085871e+02 2.30 2.496510925e+02 2.496510925e+02 2.32 2.215325345e+02 2.215325345e+02 2.34 1.966160263e+02 1.966160263e+02 2.36 1.745201523e+02 1.745201523e+02 2.38 1.549105357e+02 1.549105357e+02 2.40 1.374932557e+02 1.374932557e+02 2.42 1.220149360e+02 1.220149360e+02 2.44 1.082506010e+02 1.082506010e+02 2.46 9.600280491e+01 9.600280491e+01 2.48 8.509549297e+01 8.509549297e+01 2.50 7.538005561e+01 7.538005561e+01 2.52 6.672267782e+01 6.672267782e+01 2.54 5.900462843e+01 5.900462843e+01 2.56 5.212130492e+01 5.212130492e+01 2.58 4.598038870e+01 4.598038870e+01 2.60 4.050016744e+01 4.050016744e+01 2.62 3.560826764e+01 3.560826764e+01 2.64 3.124076926e+01 3.124076926e+01 2.66 2.734094465e+01 2.734094465e+01 2.68 2.385866827e+01 2.385866827e+01 2.70 2.074927028e+01 2.074927028e+01 2.72 1.797234218e+01 1.797234218e+01 2.74 1.548934939e+01 1.548934939e+01 2.76 1.327099288e+01 1.327099288e+01 2.78 1.129214240e+01 1.129214240e+01 2.80 9.527725146e+00 9.527725146e+00 2.82 7.955391032e+00 7.955391032e+00 2.84 6.555295064e+00 6.555295064e+00 2.86 5.309386022e+00 5.309386022e+00 2.88 4.201910098e+00 4.201910098e+00 2.90 3.218686225e+00 3.218686225e+00 2.92 2.346983041e+00 2.346983041e+00 2.94 1.575400597e+00 1.575400597e+00 2.96 8.938358454e-01 8.938358454e-01 2.98 2.930302765e-01 2.930302765e-01 3.00 -2.352863679e-01 -2.352863679e-01 3.02 -6.984942406e-01 -6.984942406e-01 3.04 -1.103227194e+00 -1.103227194e+00 3.06 -1.455450717e+00 -1.455450717e+00 3.08 -1.760537209e+00 -1.760537209e+00 3.10 -2.023323670e+00 -2.023323670e+00 3.12 -2.249083859e+00 -2.249083859e+00 3.14 -2.441682586e+00 -2.441682586e+00 3.16 -2.603724807e+00 -2.603724807e+00 3.18 -2.738213107e+00 -2.738213107e+00 3.20 -2.848014913e+00 -2.848014913e+00 3.22 -2.935786755e+00 -2.935786755e+00 3.24 -3.004110986e+00 -3.004110986e+00 3.26 -3.055046797e+00 -3.055046797e+00 3.28 -3.090411068e+00 -3.090411068e+00 3.30 -3.111975612e+00 -3.111975612e+00 3.32 -3.121336412e+00 -3.121336412e+00 3.34 -3.119969738e+00 -3.119969738e+00 3.36 -3.109154439e+00 -3.109154439e+00 3.38 -3.090058293e+00 -3.090058293e+00 3.40 -3.063742189e+00 -3.063742189e+00 3.42 -3.031163315e+00 -3.031163315e+00 3.44 -2.993184581e+00 -2.993184581e+00 3.46 -2.950583026e+00 -2.950583026e+00 3.48 -2.904057323e+00 -2.904057323e+00 3.50 -2.854234503e+00 -2.854234503e+00 3.52 -2.801676021e+00 -2.801676021e+00 3.54 -2.746883244e+00 -2.746883244e+00 3.56 -2.690302462e+00 -2.690302462e+00 3.58 -2.632329510e+00 -2.632329510e+00 3.60 -2.573438384e+00 -2.573438384e+00 3.62 -2.513793312e+00 -2.513793312e+00 3.64 -2.453660227e+00 -2.453660227e+00 3.66 -2.393271986e+00 -2.393271986e+00 3.68 -2.332841161e+00 -2.332841161e+00 3.70 -2.272667714e+00 -2.272667714e+00 3.72 -2.213027867e+00 -2.213027867e+00 3.74 -2.153827153e+00 -2.153827153e+00 3.76 -2.095072574e+00 -2.095072574e+00 3.78 -2.036862602e+00 -2.036862602e+00 3.80 -1.979278969e+00 -1.979278969e+00 3.82 -1.922382151e+00 -1.922382151e+00 3.84 -1.866288481e+00 -1.866288481e+00 3.86 -1.810979823e+00 -1.810979823e+00 3.88 -1.756485594e+00 -1.756485594e+00 3.90 -1.702835665e+00 -1.702835665e+00 3.92 -1.650052923e+00 -1.650052923e+00 3.94 -1.598154449e+00 -1.598154449e+00 3.96 -1.547152543e+00 -1.547152543e+00 3.98 -1.497055599e+00 -1.497055599e+00 4.00 -1.447868852e+00 -1.447868852e+00 4.02 -1.399595036e+00 -1.399595036e+00 4.04 -1.352465495e+00 -1.352465495e+00 4.06 -1.306228960e+00 -1.306228960e+00 4.08 -1.260854169e+00 -1.260854169e+00 4.10 -1.216347537e+00 -1.216347537e+00 4.12 -1.172713446e+00 -1.172713446e+00 4.14 -1.129954646e+00 -1.129954646e+00 4.16 -1.088072605e+00 -1.088072605e+00 4.18 -1.047067827e+00 -1.047067827e+00 4.20 -1.006940125e+00 -1.006940125e+00 4.22 -9.676888562e-01 -9.676888562e-01 4.24 -9.293131336e-01 -9.293131336e-01 4.26 -8.918565018e-01 -8.918565018e-01 4.28 -8.552718665e-01 -8.552718665e-01 4.30 -8.195535628e-01 -8.195535628e-01 4.32 -7.847013308e-01 -7.847013308e-01 4.34 -7.507157284e-01 -7.507157284e-01 4.36 -7.175972147e-01 -7.175972147e-01 4.38 -6.853463139e-01 -6.853463139e-01 4.40 -6.539636485e-01 -6.539636485e-01 4.42 -6.234498773e-01 -6.234498773e-01 4.44 -5.938056159e-01 -5.938056159e-01 4.46 -5.650313424e-01 -5.650313424e-01 4.48 -5.371272914e-01 -5.371272914e-01 4.50 -5.100933400e-01 -5.100933400e-01 4.52 -4.839288888e-01 -4.839288888e-01 4.54 -4.586327406e-01 -4.586327406e-01 4.56 -4.342029813e-01 -4.342029813e-01 4.58 -4.106368641e-01 -4.106368641e-01 4.60 -3.879307011e-01 -3.879307011e-01 4.62 -3.660794738e-01 -3.660794738e-01 4.64 -3.450748943e-01 -3.450748943e-01 4.66 -3.249125796e-01 -3.249125796e-01 4.68 -3.055810298e-01 -3.055810298e-01 4.70 -2.870746884e-01 -2.870746884e-01 4.72 -2.693825279e-01 -2.693825279e-01 4.74 -2.524921933e-01 -2.524921933e-01 4.76 -2.363900108e-01 -2.363900108e-01 4.78 -2.210610134e-01 -2.210610134e-01 4.80 -2.064889832e-01 -2.064889832e-01 4.82 -1.926565086e-01 -1.926565086e-01 4.84 -1.795450567e-01 -1.795450567e-01 4.86 -1.671350572e-01 -1.671350572e-01 4.88 -1.554254718e-01 -1.554254718e-01 4.90 -1.443901602e-01 -1.443901602e-01 4.92 -1.339873880e-01 -1.339873880e-01 4.94 -1.241949965e-01 -1.241949965e-01 4.96 -1.149902975e-01 -1.149902975e-01 4.98 -1.063501997e-01 -1.063501997e-01 5.00 -9.825133437e-02 -9.825133437e-02 5.02 -9.067017959e-02 -9.067017959e-02 5.04 -8.358318041e-02 -8.358318041e-02 5.06 -7.696686414e-02 -7.696686414e-02 5.08 -7.079794935e-02 -7.079794935e-02 5.10 -6.505344746e-02 -6.505344746e-02 5.12 -5.971075635e-02 -5.971075635e-02 5.14 -5.474774494e-02 -5.474774494e-02 5.16 -5.014282871e-02 -5.014282871e-02 5.18 -4.587503554e-02 -4.587503554e-02 5.20 -4.192406205e-02 -4.192406205e-02 5.22 -3.831931948e-02 -3.831931948e-02 5.24 -3.500071442e-02 -3.500071442e-02 5.26 -3.193370710e-02 -3.193370710e-02 5.28 -2.910210341e-02 -2.910210341e-02 5.30 -2.649041133e-02 -2.649041133e-02 5.32 -2.408385577e-02 -2.408385577e-02 5.34 -2.186838602e-02 -2.186838602e-02 5.36 -1.983067660e-02 -1.983067660e-02 5.38 -1.795812213e-02 -1.795812213e-02 5.40 -1.623882719e-02 -1.623882719e-02 5.42 -1.467825617e-02 -1.467825617e-02 5.44 -1.325199345e-02 -1.325199345e-02 5.46 -1.203711361e-02 -1.203711361e-02 5.48 -1.095773298e-02 -1.095773298e-02 5.50 -9.960279111e-03 -9.960279111e-03 5.52 -9.039593864e-03 -9.039593864e-03 5.54 -8.190750098e-03 -8.190750098e-03 5.56 -7.409049516e-03 -7.409049516e-03 5.58 -6.690019756e-03 -6.690019756e-03 5.60 -6.029410789e-03 -6.029410789e-03 5.62 -5.423190691e-03 -5.423190691e-03 5.64 -4.867540852e-03 -4.867540852e-03 5.66 -4.358850684e-03 -4.358850684e-03 5.68 -3.893711896e-03 -3.893711896e-03 5.70 -3.468912387e-03 -3.468912387e-03 5.72 -3.081429833e-03 -3.081429833e-03 5.74 -2.728425012e-03 -2.728425012e-03 5.76 -2.407234924e-03 -2.407234924e-03 5.78 -2.115365763e-03 -2.115365763e-03 5.80 -1.850485787e-03 -1.850485787e-03 5.82 -1.610418132e-03 -1.610418132e-03 5.84 -1.393133611e-03 -1.393133611e-03 5.86 -1.196743538e-03 -1.196743538e-03 5.88 -1.019492619e-03 -1.019492619e-03 5.90 -8.597519287e-04 -8.597519287e-04 5.92 -7.160120138e-04 -7.160120138e-04 5.94 -5.868761445e-04 -5.868761445e-04 5.96 -4.710537342e-04 -4.710537342e-04 5.98 -3.847017837e-04 -3.847017837e-04 6.00 -3.558852681e-04 -3.558852681e-04