# 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 = ClCs2Id # 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 5.653126939e+05 5.653126939e+05 1.42 nan nan 1.44 3.988178253e+05 3.988178253e+05 1.46 3.361647668e+05 3.361647668e+05 1.48 2.839970936e+05 2.839970936e+05 1.50 2.404539817e+05 2.404539817e+05 1.52 2.040230558e+05 2.040230558e+05 1.54 1.734719641e+05 1.734719641e+05 1.56 1.477942856e+05 1.477942856e+05 1.58 1.261647729e+05 1.261647729e+05 1.60 1.079069435e+05 1.079069435e+05 1.62 9.246323995e+04 9.246323995e+04 1.64 7.937317826e+04 7.937317826e+04 1.66 6.825643830e+04 6.825643830e+04 1.68 5.879735908e+04 5.879735908e+04 1.70 5.073369349e+04 5.073369349e+04 1.72 4.384705730e+04 4.384705730e+04 1.74 3.795517704e+04 3.795517704e+04 1.76 3.290561841e+04 3.290561841e+04 1.78 2.857060986e+04 2.857060986e+04 1.80 2.484286305e+04 2.484286305e+04 1.82 2.163212565e+04 2.163212565e+04 1.84 1.886243920e+04 1.886243920e+04 1.86 1.646955201e+04 1.646955201e+04 1.88 1.439902821e+04 1.439902821e+04 1.90 1.260483496e+04 1.260483496e+04 1.92 1.104792073e+04 1.104792073e+04 1.94 9.695011214e+03 9.695011214e+03 1.96 8.517779810e+03 8.517779810e+03 1.98 7.491995928e+03 7.491995928e+03 2.00 6.597044207e+03 6.597044207e+03 2.02 5.815259302e+03 5.815259302e+03 2.04 5.131491809e+03 5.131491809e+03 2.06 4.532737290e+03 4.532737290e+03 2.08 4.007781571e+03 4.007781571e+03 2.10 3.547010325e+03 3.547010325e+03 2.12 3.142087024e+03 3.142087024e+03 2.14 2.785879920e+03 2.785879920e+03 2.16 2.472201784e+03 2.472201784e+03 2.18 2.195687229e+03 2.195687229e+03 2.20 1.951677163e+03 1.951677163e+03 2.22 1.736139717e+03 1.736139717e+03 2.24 1.545568908e+03 1.545568908e+03 2.26 1.376911847e+03 1.376911847e+03 2.28 1.227493176e+03 1.227493176e+03 2.30 1.095009949e+03 1.095009949e+03 2.32 9.774426257e+02 9.774426257e+02 2.34 8.730123536e+02 8.730123536e+02 2.36 7.801741992e+02 7.801741992e+02 2.38 6.975825873e+02 6.975825873e+02 2.40 6.240476100e+02 6.240476100e+02 2.42 5.585254536e+02 5.585254536e+02 2.44 5.000963215e+02 5.000963215e+02 2.46 4.479567735e+02 4.479567735e+02 2.48 4.013918264e+02 4.013918264e+02 2.50 3.597809838e+02 3.597809838e+02 2.52 3.225673897e+02 3.225673897e+02 2.54 2.892682799e+02 2.892682799e+02 2.56 2.594558167e+02 2.594558167e+02 2.58 2.327490603e+02 2.327490603e+02 2.60 2.088106337e+02 2.088106337e+02 2.62 1.873419676e+02 1.873419676e+02 2.64 1.680783271e+02 1.680783271e+02 2.66 1.507846970e+02 1.507846970e+02 2.68 1.352526612e+02 1.352526612e+02 2.70 1.212961521e+02 1.212961521e+02 2.72 1.087500954e+02 1.087500954e+02 2.74 9.746287949e+01 9.746287949e+01 2.76 8.730558046e+01 8.730558046e+01 2.78 7.816614106e+01 7.816614106e+01 2.80 6.994009228e+01 6.994009228e+01 2.82 6.253416078e+01 6.253416078e+01 2.84 5.586500808e+01 5.586500808e+01 2.86 4.985797648e+01 4.985797648e+01 2.88 4.444665993e+01 4.444665993e+01 2.90 3.957084425e+01 3.957084425e+01 2.92 3.517742057e+01 3.517742057e+01 2.94 3.121855858e+01 3.121855858e+01 2.96 2.765135348e+01 2.765135348e+01 2.98 2.443705678e+01 2.443705678e+01 3.00 2.154091615e+01 2.154091615e+01 3.02 1.893176238e+01 1.893176238e+01 3.04 1.657980908e+01 1.657980908e+01 3.06 1.446132450e+01 1.446132450e+01 3.08 1.255426473e+01 1.255426473e+01 3.10 1.083816356e+01 1.083816356e+01 3.12 9.293456124e+00 9.293456124e+00 3.14 7.903710791e+00 7.903710791e+00 3.16 6.655283684e+00 6.655283684e+00 3.18 5.534591068e+00 5.534591068e+00 3.20 4.529404255e+00 4.529404255e+00 3.22 3.628738439e+00 3.628738439e+00 3.24 2.822620788e+00 2.822620788e+00 3.26 2.102041728e+00 2.102041728e+00 3.28 1.458870285e+00 1.458870285e+00 3.30 8.857371877e-01 8.857371877e-01 3.32 3.759774381e-01 3.759774381e-01 3.34 -7.646087066e-02 -7.646087066e-02 3.36 -4.770444604e-01 -4.770444604e-01 3.38 -8.307286930e-01 -8.307286930e-01 3.40 -1.142007576e+00 -1.142007576e+00 3.42 -1.414958459e+00 -1.414958459e+00 3.44 -1.653281991e+00 -1.653281991e+00 3.46 -1.860978979e+00 -1.860978979e+00 3.48 -2.040781472e+00 -2.040781472e+00 3.50 -2.195143878e+00 -2.195143878e+00 3.52 -2.326374340e+00 -2.326374340e+00 3.54 -2.436795368e+00 -2.436795368e+00 3.56 -2.528510690e+00 -2.528510690e+00 3.58 -2.603426260e+00 -2.603426260e+00 3.60 -2.663412821e+00 -2.663412821e+00 3.62 -2.709873140e+00 -2.709873140e+00 3.64 -2.744223527e+00 -2.744223527e+00 3.66 -2.767753734e+00 -2.767753734e+00 3.68 -2.781631469e+00 -2.781631469e+00 3.70 -2.786913545e+00 -2.786913545e+00 3.72 -2.784904486e+00 -2.784904486e+00 3.74 -2.776185690e+00 -2.776185690e+00 3.76 -2.761408315e+00 -2.761408315e+00 3.78 -2.741286167e+00 -2.741286167e+00 3.80 -2.716499380e+00 -2.716499380e+00 3.82 -2.687622120e+00 -2.687622120e+00 3.84 -2.655193315e+00 -2.655193315e+00 3.86 -2.619626701e+00 -2.619626701e+00 3.88 -2.581345122e+00 -2.581345122e+00 3.90 -2.540736863e+00 -2.540736863e+00 3.92 -2.498144808e+00 -2.498144808e+00 3.94 -2.453885061e+00 -2.453885061e+00 3.96 -2.408243631e+00 -2.408243631e+00 3.98 -2.361471980e+00 -2.361471980e+00 4.00 -2.313795084e+00 -2.313795084e+00 4.02 -2.265414010e+00 -2.265414010e+00 4.04 -2.216738580e+00 -2.216738580e+00 4.06 -2.167678226e+00 -2.167678226e+00 4.08 -2.118345719e+00 -2.118345719e+00 4.10 -2.068876497e+00 -2.068876497e+00 4.12 -2.019510650e+00 -2.019510650e+00 4.14 -1.970267181e+00 -1.970267181e+00 4.16 -1.921182030e+00 -1.921182030e+00 4.18 -1.872339616e+00 -1.872339616e+00 4.20 -1.823814140e+00 -1.823814140e+00 4.22 -1.775670735e+00 -1.775670735e+00 4.24 -1.727966495e+00 -1.727966495e+00 4.26 -1.680751392e+00 -1.680751392e+00 4.28 -1.634069093e+00 -1.634069093e+00 4.30 -1.587957670e+00 -1.587957670e+00 4.32 -1.542450234e+00 -1.542450234e+00 4.34 -1.497575472e+00 -1.497575472e+00 4.36 -1.453358126e+00 -1.453358126e+00 4.38 -1.409819394e+00 -1.409819394e+00 4.40 -1.366977286e+00 -1.366977286e+00 4.42 -1.324846926e+00 -1.324846926e+00 4.44 -1.283440816e+00 -1.283440816e+00 4.46 -1.242769065e+00 -1.242769065e+00 4.48 -1.202839599e+00 -1.202839599e+00 4.50 -1.163745047e+00 -1.163745047e+00 4.52 -1.125414652e+00 -1.125414652e+00 4.54 -1.087817225e+00 -1.087817225e+00 4.56 -1.050957463e+00 -1.050957463e+00 4.58 -1.014838135e+00 -1.014838135e+00 4.60 -9.794602957e-01 -9.794602957e-01 4.62 -9.448231941e-01 -9.448231941e-01 4.64 -9.109226267e-01 -9.109226267e-01 4.66 -8.777584255e-01 -8.777584255e-01 4.68 -8.453239470e-01 -8.453239470e-01 4.70 -8.136182574e-01 -8.136182574e-01 4.72 -7.826361234e-01 -7.826361234e-01 4.74 -7.523719040e-01 -7.523719040e-01 4.76 -7.228196986e-01 -7.228196986e-01 4.78 -6.939734819e-01 -6.939734819e-01 4.80 -6.658272246e-01 -6.658272246e-01 4.82 -6.383749979e-01 -6.383749979e-01 4.84 -6.116110618e-01 -6.116110618e-01 4.86 -5.855299354e-01 -5.855299354e-01 4.88 -5.601492988e-01 -5.601492988e-01 4.90 -5.354587572e-01 -5.354587572e-01 4.92 -5.114307980e-01 -5.114307980e-01 4.94 -4.880619304e-01 -4.880619304e-01 4.96 -4.653487095e-01 -4.653487095e-01 4.98 -4.432874056e-01 -4.432874056e-01 5.00 -4.218764575e-01 -4.218764575e-01 5.02 -4.011132584e-01 -4.011132584e-01 5.04 -3.809952842e-01 -3.809952842e-01 5.06 -3.615200141e-01 -3.615200141e-01 5.08 -3.426848440e-01 -3.426848440e-01 5.10 -3.244869955e-01 -3.244869955e-01 5.12 -3.069234216e-01 -3.069234216e-01 5.14 -2.899907134e-01 -2.899907134e-01 5.16 -2.736850084e-01 -2.736850084e-01 5.18 -2.580019030e-01 -2.580019030e-01 5.20 -2.429363723e-01 -2.429363723e-01 5.22 -2.284826968e-01 -2.284826968e-01 5.24 -2.146344000e-01 -2.146344000e-01 5.26 -2.013841965e-01 -2.013841965e-01 5.28 -1.887239525e-01 -1.887239525e-01 5.30 -1.766446585e-01 -1.766446585e-01 5.32 -1.651364161e-01 -1.651364161e-01 5.34 -1.541884377e-01 -1.541884377e-01 5.36 -1.437890590e-01 -1.437890590e-01 5.38 -1.339257653e-01 -1.339257653e-01 5.40 -1.245874025e-01 -1.245874025e-01 5.42 -1.157845141e-01 -1.157845141e-01 5.44 -1.074765407e-01 -1.074765407e-01 5.46 -9.964150677e-02 -9.964150677e-02 5.48 -9.226418953e-02 -9.226418953e-02 5.50 -8.532878946e-02 -8.532878946e-02 5.52 -7.881902589e-02 -7.881902589e-02 5.54 -7.271823501e-02 -7.271823501e-02 5.56 -6.700946853e-02 -6.700946853e-02 5.58 -6.167559164e-02 -6.167559164e-02 5.60 -5.669937895e-02 -5.669937895e-02 5.62 -5.206360719e-02 -5.206360719e-02 5.64 -4.775114362e-02 -4.775114362e-02 5.66 -4.374502916e-02 -4.374502916e-02 5.68 -4.002855554e-02 -4.002855554e-02 5.70 -3.658533579e-02 -3.658533579e-02 5.72 -3.339936765e-02 -3.339936765e-02 5.74 -3.045508952e-02 -3.045508952e-02 5.76 -2.773742886e-02 -2.773742886e-02 5.78 -2.523184293e-02 -2.523184293e-02 5.80 -2.292435209e-02 -2.292435209e-02 5.82 -2.080156574e-02 -2.080156574e-02 5.84 -1.885070127e-02 -1.885070127e-02 5.86 -1.705959643e-02 -1.705959643e-02 5.88 -1.541671553e-02 -1.541671553e-02 5.90 -1.391115004e-02 -1.391115004e-02 5.92 -1.253261404e-02 -1.253261404e-02 5.94 -1.127143524e-02 -1.127143524e-02 5.96 -1.011854192e-02 -1.011854192e-02 5.98 -9.082800556e-03 -9.082800556e-03 6.00 -8.185432774e-03 -8.185432774e-03