# 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 = ClK2Rb # 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 2.743420154e+05 2.743420154e+05 1.32 nan nan 1.34 1.784213332e+05 1.784213332e+05 1.36 1.446620090e+05 1.446620090e+05 1.38 1.176935415e+05 1.176935415e+05 1.40 9.607201351e+04 9.607201351e+04 1.42 7.867632934e+04 7.867632934e+04 1.44 6.463345728e+04 6.463345728e+04 1.46 5.325927987e+04 5.325927987e+04 1.48 4.401701297e+04 4.401701297e+04 1.50 3.648388990e+04 3.648388990e+04 1.52 3.032490290e+04 3.032490290e+04 1.54 2.527455633e+04 2.527455633e+04 1.56 2.112162674e+04 2.112162674e+04 1.58 1.769690156e+04 1.769690156e+04 1.60 1.486501509e+04 1.486501509e+04 1.62 1.251720403e+04 1.251720403e+04 1.64 1.056574018e+04 1.056574018e+04 1.66 8.939553030e+03 8.939553030e+03 1.68 7.581112022e+03 7.581112022e+03 1.70 6.443683291e+03 6.443683291e+03 1.72 5.489081120e+03 5.489081120e+03 1.74 4.686029176e+03 4.686029176e+03 1.76 4.008972364e+03 4.008972364e+03 1.78 3.436913841e+03 3.436913841e+03 1.80 2.952531436e+03 2.952531436e+03 1.82 2.541540282e+03 2.541540282e+03 1.84 2.192094281e+03 2.192094281e+03 1.86 1.894384151e+03 1.894384151e+03 1.88 1.640277861e+03 1.640277861e+03 1.90 1.422957460e+03 1.422957460e+03 1.92 1.236755099e+03 1.236755099e+03 1.94 1.076929268e+03 1.076929268e+03 1.96 9.394687082e+02 9.394687082e+02 1.98 8.210330260e+02 8.210330260e+02 2.00 7.188090207e+02 7.188090207e+02 2.02 6.304234814e+02 6.304234814e+02 2.04 5.538715476e+02 5.538715476e+02 2.06 4.874579238e+02 4.874579238e+02 2.08 4.297569069e+02 4.297569069e+02 2.10 3.795262768e+02 3.795262768e+02 2.12 3.357252736e+02 3.357252736e+02 2.14 2.974708763e+02 2.974708763e+02 2.16 2.640073877e+02 2.640073877e+02 2.18 2.346836565e+02 2.346836565e+02 2.20 2.089467045e+02 2.089467045e+02 2.22 1.863216853e+02 1.863216853e+02 2.24 1.664009512e+02 1.664009512e+02 2.26 1.488373061e+02 1.488373061e+02 2.28 1.333238196e+02 1.333238196e+02 2.30 1.195994816e+02 1.195994816e+02 2.32 1.074394641e+02 1.074394641e+02 2.34 9.664998398e+01 9.664998398e+01 2.36 8.705979824e+01 8.705979824e+01 2.38 7.852240959e+01 7.852240959e+01 2.40 7.091036956e+01 7.091036956e+01 2.42 6.411267543e+01 6.411267543e+01 2.44 5.803339561e+01 5.803339561e+01 2.46 5.258833627e+01 5.258833627e+01 2.48 4.770399969e+01 4.770399969e+01 2.50 4.331884479e+01 4.331884479e+01 2.52 3.937370644e+01 3.937370644e+01 2.54 3.581890354e+01 3.581890354e+01 2.56 3.261131667e+01 3.261131667e+01 2.58 2.971420651e+01 2.971420651e+01 2.60 2.709280042e+01 2.709280042e+01 2.62 2.471761595e+01 2.471761595e+01 2.64 2.256309916e+01 2.256309916e+01 2.66 2.060640844e+01 2.060640844e+01 2.68 1.882762442e+01 1.882762442e+01 2.70 1.720858419e+01 1.720858419e+01 2.72 1.573327647e+01 1.573327647e+01 2.74 1.438742889e+01 1.438742889e+01 2.76 1.315853635e+01 1.315853635e+01 2.78 1.203561062e+01 1.203561062e+01 2.80 1.100863611e+01 1.100863611e+01 2.82 1.006863962e+01 1.006863962e+01 2.84 9.208005439e+00 9.208005439e+00 2.86 8.418656428e+00 8.418656428e+00 2.88 7.694278040e+00 7.694278040e+00 2.90 7.029452896e+00 7.029452896e+00 2.92 6.418902509e+00 6.418902509e+00 2.94 5.857869309e+00 5.857869309e+00 2.96 5.342059936e+00 5.342059936e+00 2.98 4.867595375e+00 4.867595375e+00 3.00 4.430967021e+00 4.430967021e+00 3.02 4.028997901e+00 4.028997901e+00 3.04 3.658808362e+00 3.658808362e+00 3.06 3.317759521e+00 3.317759521e+00 3.08 3.003465361e+00 3.003465361e+00 3.10 2.713826068e+00 2.713826068e+00 3.12 2.446874130e+00 2.446874130e+00 3.14 2.200817350e+00 2.200817350e+00 3.16 1.974021229e+00 1.974021229e+00 3.18 1.764977056e+00 1.764977056e+00 3.20 1.572318017e+00 1.572318017e+00 3.22 1.394820616e+00 1.394820616e+00 3.24 1.231334704e+00 1.231334704e+00 3.26 1.080802878e+00 1.080802878e+00 3.28 9.422670516e-01 9.422670516e-01 3.30 8.148139099e-01 8.148139099e-01 3.32 6.976052788e-01 6.976052788e-01 3.34 5.898705094e-01 5.898705094e-01 3.36 4.908860785e-01 4.908860785e-01 3.38 4.000204822e-01 4.000204822e-01 3.40 3.166541469e-01 3.166541469e-01 3.42 2.401684258e-01 2.401684258e-01 3.44 1.700222068e-01 1.700222068e-01 3.46 1.057313490e-01 1.057313490e-01 3.48 4.681155111e-02 4.681155111e-02 3.50 -7.171532210e-03 -7.171532210e-03 3.52 -5.662184519e-02 -5.662184519e-02 3.54 -1.019832393e-01 -1.019832393e-01 3.56 -1.435418055e-01 -1.435418055e-01 3.58 -1.815937631e-01 -1.815937631e-01 3.60 -2.164386169e-01 -2.164386169e-01 3.62 -2.483510533e-01 -2.483510533e-01 3.64 -2.775821951e-01 -2.775821951e-01 3.66 -3.043608902e-01 -3.043608902e-01 3.68 -3.288950399e-01 -3.288950399e-01 3.70 -3.513729626e-01 -3.513729626e-01 3.72 -3.719647834e-01 -3.719647834e-01 3.74 -3.908238354e-01 -3.908238354e-01 3.76 -4.081816604e-01 -4.081816604e-01 3.78 -4.242316829e-01 -4.242316829e-01 3.80 -4.388619750e-01 -4.388619750e-01 3.82 -4.521835016e-01 -4.521835016e-01 3.84 -4.642952791e-01 -4.642952791e-01 3.86 -4.752857309e-01 -4.752857309e-01 3.88 -4.852339382e-01 -4.852339382e-01 3.90 -4.942107813e-01 -4.942107813e-01 3.92 -5.022799682e-01 -5.022799682e-01 3.94 -5.094988912e-01 -5.094988912e-01 3.96 -5.159194560e-01 -5.159194560e-01 3.98 -5.215891227e-01 -5.215891227e-01 4.00 -5.265510244e-01 -5.265510244e-01 4.02 -5.308446966e-01 -5.308446966e-01 4.04 -5.347372173e-01 -5.347372173e-01 4.06 -5.380117013e-01 -5.380117013e-01 4.08 -5.406700864e-01 -5.406700864e-01 4.10 -5.427506560e-01 -5.427506560e-01 4.12 -5.442883248e-01 -5.442883248e-01 4.14 -5.453150134e-01 -5.453150134e-01 4.16 -5.458599895e-01 -5.458599895e-01 4.18 -5.459493759e-01 -5.459493759e-01 4.20 -5.456087922e-01 -5.456087922e-01 4.22 -5.448614253e-01 -5.448614253e-01 4.24 -5.437286852e-01 -5.437286852e-01 4.26 -5.422305693e-01 -5.422305693e-01 4.28 -5.403858298e-01 -5.403858298e-01 4.30 -5.382121193e-01 -5.382121193e-01 4.32 -5.357396083e-01 -5.357396083e-01 4.34 -5.330680380e-01 -5.330680380e-01 4.36 -5.300929592e-01 -5.300929592e-01 4.38 -5.268321866e-01 -5.268321866e-01 4.40 -5.233024605e-01 -5.233024605e-01 4.42 -5.195195402e-01 -5.195195402e-01 4.44 -5.154977484e-01 -5.154977484e-01 4.46 -5.112509980e-01 -5.112509980e-01 4.48 -5.067934048e-01 -5.067934048e-01 4.50 -5.021849027e-01 -5.021849027e-01 4.52 -4.973976551e-01 -4.973976551e-01 4.54 -4.924247844e-01 -4.924247844e-01 4.56 -4.872791978e-01 -4.872791978e-01 4.58 -4.819731121e-01 -4.819731121e-01 4.60 -4.765181175e-01 -4.765181175e-01 4.62 -4.709246424e-01 -4.709246424e-01 4.64 -4.651982133e-01 -4.651982133e-01 4.66 -4.593552045e-01 -4.593552045e-01 4.68 -4.534051459e-01 -4.534051459e-01 4.70 -4.473571746e-01 -4.473571746e-01 4.72 -4.412200635e-01 -4.412200635e-01 4.74 -4.350022451e-01 -4.350022451e-01 4.76 -4.287118313e-01 -4.287118313e-01 4.78 -4.223566283e-01 -4.223566283e-01 4.80 -4.159441486e-01 -4.159441486e-01 4.82 -4.094816158e-01 -4.094816158e-01 4.84 -4.029758387e-01 -4.029758387e-01 4.86 -3.964336506e-01 -3.964336506e-01 4.88 -3.898614479e-01 -3.898614479e-01 4.90 -3.832653534e-01 -3.832653534e-01 4.92 -3.766512153e-01 -3.766512153e-01 4.94 -3.700484333e-01 -3.700484333e-01 4.96 -3.634483152e-01 -3.634483152e-01 4.98 -3.568406298e-01 -3.568406298e-01 5.00 -3.502308324e-01 -3.502308324e-01 5.02 -3.436239803e-01 -3.436239803e-01 5.04 -3.370247858e-01 -3.370247858e-01 5.06 -3.304376252e-01 -3.304376252e-01 5.08 -3.238665485e-01 -3.238665485e-01 5.10 -3.173152905e-01 -3.173152905e-01 5.12 -3.107872834e-01 -3.107872834e-01 5.14 -3.042856703e-01 -3.042856703e-01 5.16 -2.978133207e-01 -2.978133207e-01 5.18 -2.913728461e-01 -2.913728461e-01 5.20 -2.849666186e-01 -2.849666186e-01 5.22 -2.785967892e-01 -2.785967892e-01 5.24 -2.722653079e-01 -2.722653079e-01 5.26 -2.659739444e-01 -2.659739444e-01 5.28 -2.597243095e-01 -2.597243095e-01 5.30 -2.535178774e-01 -2.535178774e-01 5.32 -2.473560074e-01 -2.473560074e-01 5.34 -2.412399663e-01 -2.412399663e-01 5.36 -2.351709504e-01 -2.351709504e-01 5.38 -2.291501068e-01 -2.291501068e-01 5.40 -2.231785538e-01 -2.231785538e-01 5.42 -2.172574011e-01 -2.172574011e-01 5.44 -2.113984569e-01 -2.113984569e-01 5.46 -2.056471182e-01 -2.056471182e-01 5.48 -1.999405689e-01 -1.999405689e-01 5.50 -1.942810485e-01 -1.942810485e-01 5.52 -1.886707661e-01 -1.886707661e-01 5.54 -1.831119199e-01 -1.831119199e-01 5.56 -1.776067119e-01 -1.776067119e-01 5.58 -1.721573592e-01 -1.721573592e-01 5.60 -1.667661032e-01 -1.667661032e-01 5.62 -1.614352161e-01 -1.614352161e-01 5.64 -1.561670044e-01 -1.561670044e-01 5.66 -1.509638104e-01 -1.509638104e-01 5.68 -1.458280106e-01 -1.458280106e-01 5.70 -1.407620125e-01 -1.407620125e-01 5.72 -1.357682486e-01 -1.357682486e-01 5.74 -1.308491691e-01 -1.308491691e-01 5.76 -1.260072322e-01 -1.260072322e-01 5.78 -1.212448933e-01 -1.212448933e-01 5.80 -1.165646872e-01 -1.165646872e-01 5.82 -1.119690467e-01 -1.119690467e-01 5.84 -1.074601920e-01 -1.074601920e-01 5.86 -1.030404381e-01 -1.030404381e-01 5.88 -9.871202716e-02 -9.871202716e-02 5.90 -9.447711265e-02 -9.447711265e-02 5.92 -9.033774462e-02 -9.033774462e-02 5.94 -8.629585459e-02 -8.629585459e-02 5.96 -8.235324129e-02 -8.235324129e-02 5.98 -7.851155695e-02 -7.851155695e-02 6.00 -7.477229460e-02 -7.477229460e-02