# 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 = ClFRb2 # 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 2.038702428e+06 2.038702428e+06 1.32 1.614469646e+06 1.614469646e+06 1.34 1.282997451e+06 1.282997451e+06 1.36 1.023047066e+06 1.023047066e+06 1.38 8.184555064e+05 8.184555064e+05 1.40 6.568729887e+05 6.568729887e+05 1.42 5.288274034e+05 5.288274034e+05 1.44 4.270253960e+05 4.270253960e+05 1.46 3.458299300e+05 3.458299300e+05 1.48 2.808694651e+05 2.808694651e+05 1.50 2.287415080e+05 2.287415080e+05 1.52 1.867884636e+05 1.867884636e+05 1.54 1.529278794e+05 1.529278794e+05 1.56 1.255233221e+05 1.255233221e+05 1.58 1.032839890e+05 1.032839890e+05 1.60 8.518891074e+04 8.518891074e+04 1.62 7.042811665e+04 7.042811665e+04 1.64 5.835720465e+04 5.835720465e+04 1.66 4.846205222e+04 4.846205222e+04 1.68 4.033131369e+04 4.033131369e+04 1.70 3.363498829e+04 3.363498829e+04 1.72 2.810757930e+04 2.810757930e+04 1.74 2.353494268e+04 2.353494268e+04 1.76 1.974420510e+04 1.974420510e+04 1.78 1.659511424e+04 1.659511424e+04 1.80 1.397375052e+04 1.397375052e+04 1.82 1.178733508e+04 1.178733508e+04 1.84 9.960166382e+03 9.960166382e+03 1.86 8.430301478e+03 8.430301478e+03 1.88 7.147043352e+03 7.147043352e+03 1.90 6.068726465e+03 6.068726465e+03 1.92 5.161029909e+03 5.161029909e+03 1.94 4.395650289e+03 4.395650289e+03 1.96 3.749197954e+03 3.749197954e+03 1.98 3.202302068e+03 3.202302068e+03 2.00 2.738898922e+03 2.738898922e+03 2.02 2.345627088e+03 2.345627088e+03 2.04 2.011365908e+03 2.011365908e+03 2.06 1.726849716e+03 1.726849716e+03 2.08 1.484323128e+03 1.484323128e+03 2.10 1.277301276e+03 1.277301276e+03 2.12 1.100346226e+03 1.100346226e+03 2.14 9.488879752e+02 9.488879752e+02 2.16 8.190849699e+02 8.190849699e+02 2.18 7.077002749e+02 7.077002749e+02 2.20 6.120013671e+02 6.120013671e+02 2.22 5.296806578e+02 5.296806578e+02 2.24 4.587725628e+02 4.587725628e+02 2.26 3.976304260e+02 3.976304260e+02 2.28 3.448579562e+02 3.448579562e+02 2.30 2.992611740e+02 2.992611740e+02 2.32 2.598238494e+02 2.598238494e+02 2.34 2.256792234e+02 2.256792234e+02 2.36 1.960892392e+02 1.960892392e+02 2.38 1.704222836e+02 1.704222836e+02 2.40 1.481382684e+02 1.481382684e+02 2.42 1.287747006e+02 1.287747006e+02 2.44 1.119347408e+02 1.119347408e+02 2.46 9.727747748e+01 9.727747748e+01 2.48 8.451019174e+01 8.451019174e+01 2.50 7.338245165e+01 7.338245165e+01 2.52 6.367736799e+01 6.367736799e+01 2.54 5.520677231e+01 5.520677231e+01 2.56 4.780598502e+01 4.780598502e+01 2.58 4.134071475e+01 4.134071475e+01 2.60 3.568996100e+01 3.568996100e+01 2.62 3.074887644e+01 3.074887644e+01 2.64 2.642726373e+01 2.642726373e+01 2.66 2.264639024e+01 2.264639024e+01 2.68 1.933791478e+01 1.933791478e+01 2.70 1.644255135e+01 1.644255135e+01 2.72 1.390856679e+01 1.390856679e+01 2.74 1.169098960e+01 1.169098960e+01 2.76 9.750634250e+00 9.750634250e+00 2.78 8.053327677e+00 8.053327677e+00 2.80 6.569243329e+00 6.569243329e+00 2.82 5.272327180e+00 5.272327180e+00 2.84 4.139799556e+00 4.139799556e+00 2.86 3.151306599e+00 3.151306599e+00 2.88 2.289975925e+00 2.289975925e+00 2.90 1.540475718e+00 1.540475718e+00 2.92 8.893731057e-01 8.893731057e-01 2.94 3.248840306e-01 3.248840306e-01 2.96 -1.633410154e-01 -1.633410154e-01 2.98 -5.847471555e-01 -5.847471555e-01 3.00 -9.470359322e-01 -9.470359322e-01 3.02 -1.257082270e+00 -1.257082270e+00 3.04 -1.522137269e+00 -1.522137269e+00 3.06 -1.746624572e+00 -1.746624572e+00 3.08 -1.935143945e+00 -1.935143945e+00 3.10 -2.091968044e+00 -2.091968044e+00 3.12 -2.220867097e+00 -2.220867097e+00 3.14 -2.325148853e+00 -2.325148853e+00 3.16 -2.408004666e+00 -2.408004666e+00 3.18 -2.471850189e+00 -2.471850189e+00 3.20 -2.518923411e+00 -2.518923411e+00 3.22 -2.551216957e+00 -2.551216957e+00 3.24 -2.570591535e+00 -2.570591535e+00 3.26 -2.578766202e+00 -2.578766202e+00 3.28 -2.576987617e+00 -2.576987617e+00 3.30 -2.566546137e+00 -2.566546137e+00 3.32 -2.548586819e+00 -2.548586819e+00 3.34 -2.524126966e+00 -2.524126966e+00 3.36 -2.494074837e+00 -2.494074837e+00 3.38 -2.459242461e+00 -2.459242461e+00 3.40 -2.420356714e+00 -2.420356714e+00 3.42 -2.378068860e+00 -2.378068860e+00 3.44 -2.332962750e+00 -2.332962750e+00 3.46 -2.285561852e+00 -2.285561852e+00 3.48 -2.236335281e+00 -2.236335281e+00 3.50 -2.185713556e+00 -2.185713556e+00 3.52 -2.134074101e+00 -2.134074101e+00 3.54 -2.081807475e+00 -2.081807475e+00 3.56 -2.029175075e+00 -2.029175075e+00 3.58 -1.976387292e+00 -1.976387292e+00 3.60 -1.923677055e+00 -1.923677055e+00 3.62 -1.871247905e+00 -1.871247905e+00 3.64 -1.819276317e+00 -1.819276317e+00 3.66 -1.767910723e+00 -1.767910723e+00 3.68 -1.717375680e+00 -1.717375680e+00 3.70 -1.667803313e+00 -1.667803313e+00 3.72 -1.619119151e+00 -1.619119151e+00 3.74 -1.571403243e+00 -1.571403243e+00 3.76 -1.524718958e+00 -1.524718958e+00 3.78 -1.479114653e+00 -1.479114653e+00 3.80 -1.434625340e+00 -1.434625340e+00 3.82 -1.391274260e+00 -1.391274260e+00 3.84 -1.349074333e+00 -1.349074333e+00 3.86 -1.308029508e+00 -1.308029508e+00 3.88 -1.268135982e+00 -1.268135982e+00 3.90 -1.229383323e+00 -1.229383323e+00 3.92 -1.191755470e+00 -1.191755470e+00 3.94 -1.155231646e+00 -1.155231646e+00 3.96 -1.119787170e+00 -1.119787170e+00 3.98 -1.085451490e+00 -1.085451490e+00 4.00 -1.052242506e+00 -1.052242506e+00 4.02 -1.019997114e+00 -1.019997114e+00 4.04 -9.889148659e-01 -9.889148659e-01 4.06 -9.587118919e-01 -9.587118919e-01 4.08 -9.293279834e-01 -9.293279834e-01 4.10 -9.007391492e-01 -9.007391492e-01 4.12 -8.729199509e-01 -8.729199509e-01 4.14 -8.458440062e-01 -8.458440062e-01 4.16 -8.194844534e-01 -8.194844534e-01 4.18 -7.938143739e-01 -7.938143739e-01 4.20 -7.688071709e-01 -7.688071709e-01 4.22 -7.444369028e-01 -7.444369028e-01 4.24 -7.206785695e-01 -7.206785695e-01 4.26 -6.975083540e-01 -6.975083540e-01 4.28 -6.749038165e-01 -6.749038165e-01 4.30 -6.528440449e-01 -6.528440449e-01 4.32 -6.313094712e-01 -6.313094712e-01 4.34 -6.102827947e-01 -6.102827947e-01 4.36 -5.897482273e-01 -5.897482273e-01 4.38 -5.696916417e-01 -5.696916417e-01 4.40 -5.501005957e-01 -5.501005957e-01 4.42 -5.309642644e-01 -5.309642644e-01 4.44 -5.122733495e-01 -5.122733495e-01 4.46 -4.940199667e-01 -4.940199667e-01 4.48 -4.761975168e-01 -4.761975168e-01 4.50 -4.588949954e-01 -4.588949954e-01 4.52 -4.420280249e-01 -4.420280249e-01 4.54 -4.255560464e-01 -4.255560464e-01 4.56 -4.094797160e-01 -4.094797160e-01 4.58 -3.937997095e-01 -3.937997095e-01 4.60 -3.785166217e-01 -3.785166217e-01 4.62 -3.636306284e-01 -3.636306284e-01 4.64 -3.491424554e-01 -3.491424554e-01 4.66 -3.350645502e-01 -3.350645502e-01 4.68 -3.213811442e-01 -3.213811442e-01 4.70 -3.080913414e-01 -3.080913414e-01 4.72 -2.951936738e-01 -2.951936738e-01 4.74 -2.826860605e-01 -2.826860605e-01 4.76 -2.705657804e-01 -2.705657804e-01 4.78 -2.588294567e-01 -2.588294567e-01 4.80 -2.474730545e-01 -2.474730545e-01 4.82 -2.364918902e-01 -2.364918902e-01 4.84 -2.258806522e-01 -2.258806522e-01 4.86 -2.156334322e-01 -2.156334322e-01 4.88 -2.057581891e-01 -2.057581891e-01 4.90 -1.962843450e-01 -1.962843450e-01 4.92 -1.871434148e-01 -1.871434148e-01 4.94 -1.783288453e-01 -1.783288453e-01 4.96 -1.698327215e-01 -1.698327215e-01 4.98 -1.616484410e-01 -1.616484410e-01 5.00 -1.537685673e-01 -1.537685673e-01 5.02 -1.461851577e-01 -1.461851577e-01 5.04 -1.388901134e-01 -1.388901134e-01 5.06 -1.318752505e-01 -1.318752505e-01 5.08 -1.251323651e-01 -1.251323651e-01 5.10 -1.186532925e-01 -1.186532925e-01 5.12 -1.124299602e-01 -1.124299602e-01 5.14 -1.064544341e-01 -1.064544341e-01 5.16 -1.007189572e-01 -1.007189572e-01 5.18 -9.521598072e-02 -9.521598072e-02 5.20 -8.993818848e-02 -8.993818848e-02 5.22 -8.487851395e-02 -8.487851395e-02 5.24 -8.003015056e-02 -8.003015056e-02 5.26 -7.538655589e-02 -7.538655589e-02 5.28 -7.094145014e-02 -7.094145014e-02 5.30 -6.668880961e-02 -6.668880961e-02 5.32 -6.262285585e-02 -6.262285585e-02 5.34 -5.873804124e-02 -5.873804124e-02 5.36 -5.502903175e-02 -5.502903175e-02 5.38 -5.149068760e-02 -5.149068760e-02 5.40 -4.811804249e-02 -4.811804249e-02 5.42 -4.490628228e-02 -4.490628228e-02 5.44 -4.185072344e-02 -4.185072344e-02 5.46 -3.904044944e-02 -3.904044944e-02 5.48 -3.640371388e-02 -3.640371388e-02 5.50 -3.389062929e-02 -3.389062929e-02 5.52 -3.149927130e-02 -3.149927130e-02 5.54 -2.922750003e-02 -2.922750003e-02 5.56 -2.707296607e-02 -2.707296607e-02 5.58 -2.503311887e-02 -2.503311887e-02 5.60 -2.310521732e-02 -2.310521732e-02 5.62 -2.128634226e-02 -2.128634226e-02 5.64 -1.957341071e-02 -1.957341071e-02 5.66 -1.796319155e-02 -1.796319155e-02 5.68 -1.645232239e-02 -1.645232239e-02 5.70 -1.506000350e-02 -1.506000350e-02 5.72 -1.377803372e-02 -1.377803372e-02 5.74 -1.257910149e-02 -1.257910149e-02 5.76 -1.146011389e-02 -1.146011389e-02 5.78 -1.041788143e-02 -1.041788143e-02 5.80 -9.449141262e-03 -9.449141262e-03 5.82 -8.550579551e-03 -8.550579551e-03 5.84 -7.718852925e-03 -7.718852925e-03 5.86 -6.950608769e-03 -6.950608769e-03 5.88 -6.242504289e-03 -6.242504289e-03 5.90 -5.591224208e-03 -5.591224208e-03 5.92 -4.993497034e-03 -4.993497034e-03 5.94 -4.446109838e-03 -4.446109838e-03 5.96 -3.945921496e-03 -3.945921496e-03 5.98 -3.489874394e-03 -3.489874394e-03 6.00 -3.075004596e-03 -3.075004596e-03