# 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 = ClFK2 # 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 1.390601960e+05 1.390601960e+05 1.30 1.143947677e+05 1.143947677e+05 1.32 9.437876267e+04 9.437876267e+04 1.34 7.808499125e+04 7.808499125e+04 1.36 6.478092108e+04 6.478092108e+04 1.38 5.388568892e+04 5.388568892e+04 1.40 4.493779589e+04 4.493779589e+04 1.42 3.756888899e+04 3.756888899e+04 1.44 3.148419123e+04 3.148419123e+04 1.46 2.644638313e+04 2.644638313e+04 1.48 2.226496343e+04 2.226496343e+04 1.50 1.878590513e+04 1.878590513e+04 1.52 1.588419349e+04 1.588419349e+04 1.54 1.345834171e+04 1.345834171e+04 1.56 1.142584891e+04 1.142584891e+04 1.58 9.719111846e+03 9.719111846e+03 1.60 8.282849390e+03 8.282849390e+03 1.62 7.071707612e+03 7.071707612e+03 1.64 6.048270704e+03 6.048270704e+03 1.66 5.181770974e+03 5.181770974e+03 1.68 4.446759249e+03 4.446759249e+03 1.70 3.822126849e+03 3.822126849e+03 1.72 3.290362891e+03 3.290362891e+03 1.74 2.836824096e+03 2.836824096e+03 1.76 2.449311493e+03 2.449311493e+03 1.78 2.117671460e+03 2.117671460e+03 1.80 1.833400923e+03 1.833400923e+03 1.82 1.589360634e+03 1.589360634e+03 1.84 1.379526574e+03 1.379526574e+03 1.86 1.198834354e+03 1.198834354e+03 1.88 1.043012205e+03 1.043012205e+03 1.90 9.084477166e+02 9.084477166e+02 1.92 7.920776003e+02 7.920776003e+02 1.94 6.913219452e+02 6.913219452e+02 1.96 6.039593679e+02 6.039593679e+02 1.98 5.281138206e+02 5.281138206e+02 2.00 4.621855399e+02 4.621855399e+02 2.02 4.048078791e+02 4.048078791e+02 2.04 3.548103830e+02 3.548103830e+02 2.06 3.111979589e+02 3.111979589e+02 2.08 2.731199855e+02 2.731199855e+02 2.10 2.398292901e+02 2.398292901e+02 2.12 2.106851356e+02 2.106851356e+02 2.14 1.851470070e+02 1.851470070e+02 2.16 1.627513369e+02 1.627513369e+02 2.18 1.430918145e+02 1.430918145e+02 2.20 1.258182412e+02 1.258182412e+02 2.22 1.106275760e+02 1.106275760e+02 2.24 9.725713386e+01 9.725713386e+01 2.26 8.548116866e+01 8.548116866e+01 2.28 7.509958424e+01 7.509958424e+01 2.30 6.594050928e+01 6.594050928e+01 2.32 5.785453090e+01 5.785453090e+01 2.34 5.071064674e+01 5.071064674e+01 2.36 4.439612672e+01 4.439612672e+01 2.38 3.881183945e+01 3.881183945e+01 2.40 3.387100951e+01 3.387100951e+01 2.42 2.949295595e+01 2.949295595e+01 2.44 2.561596271e+01 2.561596271e+01 2.46 2.218193846e+01 2.218193846e+01 2.48 1.914048523e+01 1.914048523e+01 2.50 1.644758166e+01 1.644758166e+01 2.52 1.406188547e+01 1.406188547e+01 2.54 1.194826453e+01 1.194826453e+01 2.56 1.007586921e+01 1.007586921e+01 2.58 8.417496578e+00 8.417496578e+00 2.60 6.949137494e+00 6.949137494e+00 2.62 5.649447051e+00 5.649447051e+00 2.64 4.499837275e+00 4.499837275e+00 2.66 3.483716651e+00 3.483716651e+00 2.68 2.586493094e+00 2.586493094e+00 2.70 1.795041729e+00 1.795041729e+00 2.72 1.097754151e+00 1.097754151e+00 2.74 4.842098247e-01 4.842098247e-01 2.76 -5.464508627e-02 -5.464508627e-02 2.78 -5.266931568e-01 -5.266931568e-01 2.80 -9.391264526e-01 -9.391264526e-01 2.82 -1.298390395e+00 -1.298390395e+00 2.84 -1.609980950e+00 -1.609980950e+00 2.86 -1.879627788e+00 -1.879627788e+00 2.88 -2.112188524e+00 -2.112188524e+00 2.90 -2.310789974e+00 -2.310789974e+00 2.92 -2.478999806e+00 -2.478999806e+00 2.94 -2.620055443e+00 -2.620055443e+00 2.96 -2.736844143e+00 -2.736844143e+00 2.98 -2.831942558e+00 -2.831942558e+00 3.00 -2.907651851e+00 -2.907651851e+00 3.02 -2.966028878e+00 -2.966028878e+00 3.04 -3.008913893e+00 -3.008913893e+00 3.06 -3.037974526e+00 -3.037974526e+00 3.08 -3.054706499e+00 -3.054706499e+00 3.10 -3.060384175e+00 -3.060384175e+00 3.12 -3.056205578e+00 -3.056205578e+00 3.14 -3.043250171e+00 -3.043250171e+00 3.16 -3.022726906e+00 -3.022726906e+00 3.18 -2.995384778e+00 -2.995384778e+00 3.20 -2.961843934e+00 -2.961843934e+00 3.22 -2.922844828e+00 -2.922844828e+00 3.24 -2.879067974e+00 -2.879067974e+00 3.26 -2.831135267e+00 -2.831135267e+00 3.28 -2.779610171e+00 -2.779610171e+00 3.30 -2.725022803e+00 -2.725022803e+00 3.32 -2.667859136e+00 -2.667859136e+00 3.34 -2.608565632e+00 -2.608565632e+00 3.36 -2.547555551e+00 -2.547555551e+00 3.38 -2.485214193e+00 -2.485214193e+00 3.40 -2.421899443e+00 -2.421899443e+00 3.42 -2.357935933e+00 -2.357935933e+00 3.44 -2.293631274e+00 -2.293631274e+00 3.46 -2.229255479e+00 -2.229255479e+00 3.48 -2.165062383e+00 -2.165062383e+00 3.50 -2.101282615e+00 -2.101282615e+00 3.52 -2.038124003e+00 -2.038124003e+00 3.54 -1.975839963e+00 -1.975839963e+00 3.56 -1.914532292e+00 -1.914532292e+00 3.58 -1.854317903e+00 -1.854317903e+00 3.60 -1.795321470e+00 -1.795321470e+00 3.62 -1.737646933e+00 -1.737646933e+00 3.64 -1.681378482e+00 -1.681378482e+00 3.66 -1.626579238e+00 -1.626579238e+00 3.68 -1.573302167e+00 -1.573302167e+00 3.70 -1.521703569e+00 -1.521703569e+00 3.72 -1.471648312e+00 -1.471648312e+00 3.74 -1.423144823e+00 -1.423144823e+00 3.76 -1.376189497e+00 -1.376189497e+00 3.78 -1.330894781e+00 -1.330894781e+00 3.80 -1.287094877e+00 -1.287094877e+00 3.82 -1.244756868e+00 -1.244756868e+00 3.84 -1.203845344e+00 -1.203845344e+00 3.86 -1.164319617e+00 -1.164319617e+00 3.88 -1.126134915e+00 -1.126134915e+00 3.90 -1.089243448e+00 -1.089243448e+00 3.92 -1.053595356e+00 -1.053595356e+00 3.94 -1.019139299e+00 -1.019139299e+00 3.96 -9.858232388e-01 -9.858232388e-01 3.98 -9.535964256e-01 -9.535964256e-01 4.00 -9.224078803e-01 -9.224078803e-01 4.02 -8.922076266e-01 -8.922076266e-01 4.04 -8.631777163e-01 -8.631777163e-01 4.06 -8.350206076e-01 -8.350206076e-01 4.08 -8.076618356e-01 -8.076618356e-01 4.10 -7.810674197e-01 -7.810674197e-01 4.12 -7.552040355e-01 -7.552040355e-01 4.14 -7.300392781e-01 -7.300392781e-01 4.16 -7.055418934e-01 -7.055418934e-01 4.18 -6.816819779e-01 -6.816819779e-01 4.20 -6.584311488e-01 -6.584311488e-01 4.22 -6.357626839e-01 -6.357626839e-01 4.24 -6.136516329e-01 -6.136516329e-01 4.26 -5.920749024e-01 -5.920749024e-01 4.28 -5.710113130e-01 -5.710113130e-01 4.30 -5.504416317e-01 -5.504416317e-01 4.32 -5.303618271e-01 -5.303618271e-01 4.34 -5.108407314e-01 -5.108407314e-01 4.36 -4.917454543e-01 -4.917454543e-01 4.38 -4.730678728e-01 -4.730678728e-01 4.40 -4.548011804e-01 -4.548011804e-01 4.42 -4.369398325e-01 -4.369398325e-01 4.44 -4.194824780e-01 -4.194824780e-01 4.46 -4.024259056e-01 -4.024259056e-01 4.48 -3.857639522e-01 -3.857639522e-01 4.50 -3.694954553e-01 -3.694954553e-01 4.52 -3.536200506e-01 -3.536200506e-01 4.54 -3.381380480e-01 -3.381380480e-01 4.56 -3.230503015e-01 -3.230503015e-01 4.58 -3.083580748e-01 -3.083580748e-01 4.60 -2.940629065e-01 -2.940629065e-01 4.62 -2.802370707e-01 -2.802370707e-01 4.64 -2.669524302e-01 -2.669524302e-01 4.66 -2.540386880e-01 -2.540386880e-01 4.68 -2.415008544e-01 -2.415008544e-01 4.70 -2.293432296e-01 -2.293432296e-01 4.72 -2.175693356e-01 -2.175693356e-01 4.74 -2.061818585e-01 -2.061818585e-01 4.76 -1.951826017e-01 -1.951826017e-01 4.78 -1.845724504e-01 -1.845724504e-01 4.80 -1.743513494e-01 -1.743513494e-01 4.82 -1.645182773e-01 -1.645182773e-01 4.84 -1.550707740e-01 -1.550707740e-01 4.86 -1.460065333e-01 -1.460065333e-01 4.88 -1.373217376e-01 -1.373217376e-01 4.90 -1.290116881e-01 -1.290116881e-01 4.92 -1.210708473e-01 -1.210708473e-01 4.94 -1.134928891e-01 -1.134928891e-01 4.96 -1.062707552e-01 -1.062707552e-01 4.98 -9.939671800e-02 -9.939671800e-02 5.00 -9.286244615e-02 -9.286244615e-02 5.02 -8.665907441e-02 -8.665907441e-02 5.04 -8.077727424e-02 -8.077727424e-02 5.06 -7.520732525e-02 -7.520732525e-02 5.08 -6.993918603e-02 -6.993918603e-02 5.10 -6.496256336e-02 -6.496256336e-02 5.12 -6.026697901e-02 -6.026697901e-02 5.14 -5.584183344e-02 -5.584183344e-02 5.16 -5.167646565e-02 -5.167646565e-02 5.18 -4.776020885e-02 -4.776020885e-02 5.20 -4.408244155e-02 -4.408244155e-02 5.22 -4.063263374e-02 -4.063263374e-02 5.24 -3.740038830e-02 -3.740038830e-02 5.26 -3.437547735e-02 -3.437547735e-02 5.28 -3.154787383e-02 -3.154787383e-02 5.30 -2.890777836e-02 -2.890777836e-02 5.32 -2.644564169e-02 -2.644564169e-02 5.34 -2.415218296e-02 -2.415218296e-02 5.36 -2.201840406e-02 -2.201840406e-02 5.38 -2.003560059e-02 -2.003560059e-02 5.40 -1.819536951e-02 -1.819536951e-02 5.42 -1.648961418e-02 -1.648961418e-02 5.44 -1.492124064e-02 -1.492124064e-02 5.46 -1.362066527e-02 -1.362066527e-02 5.48 -1.244946556e-02 -1.244946556e-02 5.50 -1.135629358e-02 -1.135629358e-02 5.52 -1.033791826e-02 -1.033791826e-02 5.54 -9.391061970e-03 -9.391061970e-03 5.56 -8.512420165e-03 -8.512420165e-03 5.58 -7.698680016e-03 -7.698680016e-03 5.60 -6.946537943e-03 -6.946537943e-03 5.62 -6.252715951e-03 -6.252715951e-03 5.64 -5.613976710e-03 -5.613976710e-03 5.66 -5.027137298e-03 -5.027137298e-03 5.68 -4.489081609e-03 -4.489081609e-03 5.70 -3.996771381e-03 -3.996771381e-03 5.72 -3.547255858e-03 -3.547255858e-03 5.74 -3.137680097e-03 -3.137680097e-03 5.76 -2.765291950e-03 -2.765291950e-03 5.78 -2.427447763e-03 -2.427447763e-03 5.80 -2.121616845e-03 -2.121616845e-03 5.82 -1.845384762e-03 -1.845384762e-03 5.84 -1.596455536e-03 -1.596455536e-03 5.86 -1.372652818e-03 -1.372652818e-03 5.88 -1.171920115e-03 -1.171920115e-03 5.90 -9.923201577e-04 -9.923201577e-04 5.92 -8.320334897e-04 -8.320334897e-04 5.94 -6.893563687e-04 -6.893563687e-04 5.96 -5.626980610e-04 -5.626980610e-04 5.98 -4.505776148e-04 -4.505776148e-04 6.00 -3.516201917e-04 -3.516201917e-04