# 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 = Cs2IdRb # 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 nan nan 1.50 3.329542234e+05 3.329542234e+05 1.52 2.786017245e+05 2.786017245e+05 1.54 2.337172425e+05 2.337172425e+05 1.56 1.965503523e+05 1.965503523e+05 1.58 1.656922205e+05 1.656922205e+05 1.60 1.400060452e+05 1.400060452e+05 1.62 1.185713494e+05 1.185713494e+05 1.64 1.006406958e+05 1.006406958e+05 1.66 8.560566975e+04 8.560566975e+04 1.68 7.296952667e+04 7.296952667e+04 1.70 6.232559720e+04 6.232559720e+04 1.72 5.334016268e+04 5.334016268e+04 1.74 4.573857557e+04 4.573857557e+04 1.76 3.929431296e+04 3.929431296e+04 1.78 3.382010640e+04 3.382010640e+04 1.80 2.916074627e+04 2.916074627e+04 1.82 2.518723788e+04 2.518723788e+04 1.84 2.179229623e+04 2.179229623e+04 1.86 1.888634666e+04 1.888634666e+04 1.88 1.639449922e+04 1.639449922e+04 1.90 1.425398524e+04 1.425398524e+04 1.92 1.241213003e+04 1.241213003e+04 1.94 1.082460646e+04 1.082460646e+04 1.96 9.454064468e+03 9.454064468e+03 1.98 8.268935453e+03 8.268935453e+03 2.00 7.242551515e+03 7.242551515e+03 2.02 6.352295366e+03 6.352295366e+03 2.04 5.578959520e+03 5.578959520e+03 2.06 4.906205127e+03 4.906205127e+03 2.08 4.320100011e+03 4.320100011e+03 2.10 3.808782001e+03 3.808782001e+03 2.12 3.362094228e+03 3.362094228e+03 2.14 2.971337879e+03 2.971337879e+03 2.16 2.629062846e+03 2.629062846e+03 2.18 2.328868569e+03 2.328868569e+03 2.20 2.065244446e+03 2.065244446e+03 2.22 1.833450439e+03 1.833450439e+03 2.24 1.629397828e+03 1.629397828e+03 2.26 1.449550699e+03 1.449550699e+03 2.28 1.290852121e+03 1.290852121e+03 2.30 1.150654988e+03 1.150654988e+03 2.32 1.026663110e+03 1.026663110e+03 2.34 9.168762742e+02 9.168762742e+02 2.36 8.195622401e+02 8.195622401e+02 2.38 7.332180010e+02 7.332180010e+02 2.40 6.565281363e+02 6.565281363e+02 2.42 5.883428502e+02 5.883428502e+02 2.44 5.276566936e+02 5.276566936e+02 2.46 4.735941608e+02 4.735941608e+02 2.48 4.253862195e+02 4.253862195e+02 2.50 3.823589478e+02 3.823589478e+02 2.52 3.439166251e+02 3.439166251e+02 2.54 3.095418367e+02 3.095418367e+02 2.56 2.787786393e+02 2.787786393e+02 2.58 2.512239255e+02 2.512239255e+02 2.60 2.265222987e+02 2.265222987e+02 2.62 2.043600493e+02 2.043600493e+02 2.64 1.844602401e+02 1.844602401e+02 2.66 1.665778028e+02 1.665778028e+02 2.68 1.504959970e+02 1.504959970e+02 2.70 1.360226543e+02 1.360226543e+02 2.72 1.229871993e+02 1.229871993e+02 2.74 1.112378022e+02 1.112378022e+02 2.76 1.006403288e+02 1.006403288e+02 2.78 9.107604331e+01 9.107604331e+01 2.80 8.243853427e+01 8.243853427e+01 2.82 7.463300373e+01 7.463300373e+01 2.84 6.757493265e+01 6.757493265e+01 2.86 6.118891506e+01 6.118891506e+01 2.88 5.540789974e+01 5.540789974e+01 2.90 5.017097842e+01 5.017097842e+01 2.92 4.542458629e+01 4.542458629e+01 2.94 4.112062145e+01 4.112062145e+01 2.96 3.721592356e+01 3.721592356e+01 2.98 3.367173043e+01 3.367173043e+01 3.00 3.045327344e+01 3.045327344e+01 3.02 2.752934774e+01 2.752934774e+01 3.04 2.487065995e+01 2.487065995e+01 3.06 2.245302018e+01 2.245302018e+01 3.08 2.025422050e+01 2.025422050e+01 3.10 1.825380116e+01 1.825380116e+01 3.12 1.643333443e+01 1.643333443e+01 3.14 1.477616523e+01 1.477616523e+01 3.16 1.326734601e+01 1.326734601e+01 3.18 1.189328178e+01 1.189328178e+01 3.20 1.064175274e+01 1.064175274e+01 3.22 9.501812959e+00 9.501812959e+00 3.24 8.463465943e+00 8.463465943e+00 3.26 7.517667041e+00 7.517667041e+00 3.28 6.656227271e+00 6.656227271e+00 3.30 5.871729179e+00 5.871729179e+00 3.32 5.157447113e+00 5.157447113e+00 3.34 4.507272496e+00 4.507272496e+00 3.36 3.915662604e+00 3.915662604e+00 3.38 3.377580094e+00 3.377580094e+00 3.40 2.888443061e+00 2.888443061e+00 3.42 2.444080233e+00 2.444080233e+00 3.44 2.040690760e+00 2.040690760e+00 3.46 1.674357011e+00 1.674357011e+00 3.48 1.342165662e+00 1.342165662e+00 3.50 1.041537409e+00 1.041537409e+00 3.52 7.698247196e-01 7.698247196e-01 3.54 5.245815368e-01 5.245815368e-01 3.56 3.033995062e-01 3.033995062e-01 3.58 1.044308624e-01 1.044308624e-01 3.60 -7.417839376e-02 -7.417839376e-02 3.62 -2.341602491e-01 -2.341602491e-01 3.64 -3.771051287e-01 -3.771051287e-01 3.66 -5.044743305e-01 -5.044743305e-01 3.68 -6.176111567e-01 -6.176111567e-01 3.70 -7.177508826e-01 -7.177508826e-01 3.72 -8.060296909e-01 -8.060296909e-01 3.74 -8.834926899e-01 -8.834926899e-01 3.76 -9.511011259e-01 -9.511011259e-01 3.78 -1.009738886e+00 -1.009738886e+00 3.80 -1.060244778e+00 -1.060244778e+00 3.82 -1.103363305e+00 -1.103363305e+00 3.84 -1.139813145e+00 -1.139813145e+00 3.86 -1.170180199e+00 -1.170180199e+00 3.88 -1.194997685e+00 -1.194997685e+00 3.90 -1.214796986e+00 -1.214796986e+00 3.92 -1.230063541e+00 -1.230063541e+00 3.94 -1.241240295e+00 -1.241240295e+00 3.96 -1.248730941e+00 -1.248730941e+00 3.98 -1.252902970e+00 -1.252902970e+00 4.00 -1.254090544e+00 -1.254090544e+00 4.02 -1.252597212e+00 -1.252597212e+00 4.04 -1.248698472e+00 -1.248698472e+00 4.06 -1.242644185e+00 -1.242644185e+00 4.08 -1.234660849e+00 -1.234660849e+00 4.10 -1.224952873e+00 -1.224952873e+00 4.12 -1.213791355e+00 -1.213791355e+00 4.14 -1.201285380e+00 -1.201285380e+00 4.16 -1.187547027e+00 -1.187547027e+00 4.18 -1.172717004e+00 -1.172717004e+00 4.20 -1.156923224e+00 -1.156923224e+00 4.22 -1.140282128e+00 -1.140282128e+00 4.24 -1.122899888e+00 -1.122899888e+00 4.26 -1.104873481e+00 -1.104873481e+00 4.28 -1.086291650e+00 -1.086291650e+00 4.30 -1.067235748e+00 -1.067235748e+00 4.32 -1.047780483e+00 -1.047780483e+00 4.34 -1.027994566e+00 -1.027994566e+00 4.36 -1.007941272e+00 -1.007941272e+00 4.38 -9.876789217e-01 -9.876789217e-01 4.40 -9.672612957e-01 -9.672612957e-01 4.42 -9.467379873e-01 -9.467379873e-01 4.44 -9.261547035e-01 -9.261547035e-01 4.46 -9.055535223e-01 -9.055535223e-01 4.48 -8.849731138e-01 -8.849731138e-01 4.50 -8.645828626e-01 -8.645828626e-01 4.52 -8.443003668e-01 -8.443003668e-01 4.54 -8.241030578e-01 -8.241030578e-01 4.56 -8.040232840e-01 -8.040232840e-01 4.58 -7.840899590e-01 -7.840899590e-01 4.60 -7.643287765e-01 -7.643287765e-01 4.62 -7.447624176e-01 -7.447624176e-01 4.64 -7.254107510e-01 -7.254107510e-01 4.66 -7.062909269e-01 -7.062909269e-01 4.68 -6.874170704e-01 -6.874170704e-01 4.70 -6.688026797e-01 -6.688026797e-01 4.72 -6.504582439e-01 -6.504582439e-01 4.74 -6.323923589e-01 -6.323923589e-01 4.76 -6.146118950e-01 -6.146118950e-01 4.78 -5.971221598e-01 -5.971221598e-01 4.80 -5.799270552e-01 -5.799270552e-01 4.82 -5.630292290e-01 -5.630292290e-01 4.84 -5.464302198e-01 -5.464302198e-01 4.86 -5.301305950e-01 -5.301305950e-01 4.88 -5.141300828e-01 -5.141300828e-01 4.90 -4.984276958e-01 -4.984276958e-01 4.92 -4.830218477e-01 -4.830218477e-01 4.94 -4.679104617e-01 -4.679104617e-01 4.96 -4.530911584e-01 -4.530911584e-01 4.98 -4.385592936e-01 -4.385592936e-01 5.00 -4.243138538e-01 -4.243138538e-01 5.02 -4.103517088e-01 -4.103517088e-01 5.04 -3.966696595e-01 -3.966696595e-01 5.06 -3.832644964e-01 -3.832644964e-01 5.08 -3.701330517e-01 -3.701330517e-01 5.10 -3.572722426e-01 -3.572722426e-01 5.12 -3.446791080e-01 -3.446791080e-01 5.14 -3.323508372e-01 -3.323508372e-01 5.16 -3.202847929e-01 -3.202847929e-01 5.18 -3.084785270e-01 -3.084785270e-01 5.20 -2.969297911e-01 -2.969297911e-01 5.22 -2.856365412e-01 -2.856365412e-01 5.24 -2.745969372e-01 -2.745969372e-01 5.26 -2.638093381e-01 -2.638093381e-01 5.28 -2.532722927e-01 -2.532722927e-01 5.30 -2.429845268e-01 -2.429845268e-01 5.32 -2.329449273e-01 -2.329449273e-01 5.34 -2.231525227e-01 -2.231525227e-01 5.36 -2.136064626e-01 -2.136064626e-01 5.38 -2.043059936e-01 -2.043059936e-01 5.40 -1.952518401e-01 -1.952518401e-01 5.42 -1.864651776e-01 -1.864651776e-01 5.44 -1.779238233e-01 -1.779238233e-01 5.46 -1.696205567e-01 -1.696205567e-01 5.48 -1.615554428e-01 -1.615554428e-01 5.50 -1.537317172e-01 -1.537317172e-01 5.52 -1.461525419e-01 -1.461525419e-01 5.54 -1.388091524e-01 -1.388091524e-01 5.56 -1.317011060e-01 -1.317011060e-01 5.58 -1.248277247e-01 -1.248277247e-01 5.60 -1.181880837e-01 -1.181880837e-01 5.62 -1.117810014e-01 -1.117810014e-01 5.64 -1.056050305e-01 -1.056050305e-01 5.66 -9.965844979e-02 -9.965844979e-02 5.68 -9.393925942e-02 -9.393925942e-02 5.70 -8.844517635e-02 -8.844517635e-02 5.72 -8.317363274e-02 -8.317363274e-02 5.74 -7.812177599e-02 -7.812177599e-02 5.76 -7.328647108e-02 -7.328647108e-02 5.78 -6.866430481e-02 -6.866430481e-02 5.80 -6.425159237e-02 -6.425159237e-02 5.82 -6.004438576e-02 -6.004438576e-02 5.84 -5.603848432e-02 -5.603848432e-02 5.86 -5.222944710e-02 -5.222944710e-02 5.88 -4.861260696e-02 -4.861260696e-02 5.90 -4.518308633e-02 -4.518308633e-02 5.92 -4.193581438e-02 -4.193581438e-02 5.94 -3.886554547e-02 -3.886554547e-02 5.96 -3.596687867e-02 -3.596687867e-02 5.98 -3.323427816e-02 -3.323427816e-02 6.00 -3.066209428e-02 -3.066209428e-02