# 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 = BrFId2 # 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 1.212679359e+03 1.212679359e+03 1.28 1.145235112e+03 1.145235112e+03 1.30 1.082121020e+03 1.082121020e+03 1.32 1.023010242e+03 1.023010242e+03 1.34 9.676002130e+02 9.676002130e+02 1.36 9.156109776e+02 9.156109776e+02 1.38 8.667963145e+02 8.667963145e+02 1.40 8.209275304e+02 8.209275304e+02 1.42 7.777955192e+02 7.777955192e+02 1.44 7.372077144e+02 7.372077144e+02 1.46 6.989940037e+02 6.989940037e+02 1.48 6.629923769e+02 6.629923769e+02 1.50 6.290556274e+02 6.290556274e+02 1.52 5.970437777e+02 5.970437777e+02 1.54 5.668390758e+02 5.668390758e+02 1.56 5.383234886e+02 5.383234886e+02 1.58 5.113934346e+02 5.113934346e+02 1.60 4.859483982e+02 4.859483982e+02 1.62 4.618928902e+02 4.618928902e+02 1.64 4.391443398e+02 4.391443398e+02 1.66 4.176232534e+02 4.176232534e+02 1.68 3.972537965e+02 3.972537965e+02 1.70 3.779636023e+02 3.779636023e+02 1.72 3.596870888e+02 3.596870888e+02 1.74 3.423627324e+02 3.423627324e+02 1.76 3.259354351e+02 3.259354351e+02 1.78 3.103494886e+02 3.103494886e+02 1.80 2.955576870e+02 2.955576870e+02 1.82 2.815135536e+02 2.815135536e+02 1.84 2.681739425e+02 2.681739425e+02 1.86 2.554988603e+02 2.554988603e+02 1.88 2.434508708e+02 2.434508708e+02 1.90 2.319964868e+02 2.319964868e+02 1.92 2.211045947e+02 2.211045947e+02 1.94 2.107451674e+02 2.107451674e+02 1.96 2.008900019e+02 2.008900019e+02 1.98 1.915128492e+02 1.915128492e+02 2.00 1.825901232e+02 1.825901232e+02 2.02 1.740975654e+02 1.740975654e+02 2.04 1.660137463e+02 1.660137463e+02 2.06 1.583179577e+02 1.583179577e+02 2.08 1.509900531e+02 1.509900531e+02 2.10 1.440101983e+02 1.440101983e+02 2.12 1.373620058e+02 1.373620058e+02 2.14 1.310280280e+02 1.310280280e+02 2.16 1.249934898e+02 1.249934898e+02 2.18 1.192430159e+02 1.192430159e+02 2.20 1.137619758e+02 1.137619758e+02 2.22 1.085365360e+02 1.085365360e+02 2.24 1.035526383e+02 1.035526383e+02 2.26 9.879873607e+01 9.879873607e+01 2.28 9.426359979e+01 9.426359979e+01 2.30 8.993605481e+01 8.993605481e+01 2.32 8.580549625e+01 8.580549625e+01 2.34 8.186193368e+01 8.186193368e+01 2.36 7.809596350e+01 7.809596350e+01 2.38 7.449797936e+01 7.449797936e+01 2.40 7.106050137e+01 7.106050137e+01 2.42 6.777596393e+01 6.777596393e+01 2.44 6.463676356e+01 6.463676356e+01 2.46 6.163618637e+01 6.163618637e+01 2.48 5.876793255e+01 5.876793255e+01 2.50 5.602571944e+01 5.602571944e+01 2.52 5.340381997e+01 5.340381997e+01 2.54 5.089750916e+01 5.089750916e+01 2.56 4.850180182e+01 4.850180182e+01 2.58 4.621202271e+01 4.621202271e+01 2.60 4.402335168e+01 4.402335168e+01 2.62 4.193178602e+01 4.193178602e+01 2.64 3.993387406e+01 3.993387406e+01 2.66 3.802538122e+01 3.802538122e+01 2.68 3.620288825e+01 3.620288825e+01 2.70 3.446323304e+01 3.446323304e+01 2.72 3.280298630e+01 3.280298630e+01 2.74 3.121884473e+01 3.121884473e+01 2.76 2.970761632e+01 2.970761632e+01 2.78 2.826620901e+01 2.826620901e+01 2.80 2.689162235e+01 2.689162235e+01 2.82 2.558092975e+01 2.558092975e+01 2.84 2.433056060e+01 2.433056060e+01 2.86 2.313818316e+01 2.313818316e+01 2.88 2.200181432e+01 2.200181432e+01 2.90 2.091875925e+01 2.091875925e+01 2.92 1.988642399e+01 1.988642399e+01 2.94 1.890231229e+01 1.890231229e+01 2.96 1.796402347e+01 1.796402347e+01 2.98 1.706922566e+01 1.706922566e+01 3.00 1.621569437e+01 1.621569437e+01 3.02 1.540136749e+01 1.540136749e+01 3.04 1.462421649e+01 1.462421649e+01 3.06 1.388230936e+01 1.388230936e+01 3.08 1.317381145e+01 1.317381145e+01 3.10 1.249698613e+01 1.249698613e+01 3.12 1.185019512e+01 1.185019512e+01 3.14 1.123189834e+01 1.123189834e+01 3.16 1.064065303e+01 1.064065303e+01 3.18 1.007504130e+01 1.007504130e+01 3.20 9.533813977e+00 9.533813977e+00 3.22 9.015905259e+00 9.015905259e+00 3.24 8.520070445e+00 8.520070445e+00 3.26 8.045518680e+00 8.045518680e+00 3.28 7.591313716e+00 7.591313716e+00 3.30 7.156592303e+00 7.156592303e+00 3.32 6.740557247e+00 6.740557247e+00 3.34 6.342470411e+00 6.342470411e+00 3.36 5.961645727e+00 5.961645727e+00 3.38 5.597442369e+00 5.597442369e+00 3.40 5.249258240e+00 5.249258240e+00 3.42 4.916523880e+00 4.916523880e+00 3.44 4.598696909e+00 4.598696909e+00 3.46 4.295257077e+00 4.295257077e+00 3.48 4.005701865e+00 4.005701865e+00 3.50 3.729034203e+00 3.729034203e+00 3.52 3.465368720e+00 3.465368720e+00 3.54 3.214265340e+00 3.214265340e+00 3.56 2.975240876e+00 2.975240876e+00 3.58 2.747822404e+00 2.747822404e+00 3.60 2.531546160e+00 2.531546160e+00 3.62 2.325956935e+00 2.325956935e+00 3.64 2.130607876e+00 2.130607876e+00 3.66 1.945060638e+00 1.945060638e+00 3.68 1.768717861e+00 1.768717861e+00 3.70 1.601223673e+00 1.601223673e+00 3.72 1.441961581e+00 1.441961581e+00 3.74 1.290857627e+00 1.290857627e+00 3.76 1.147662871e+00 1.147662871e+00 3.78 1.011973358e+00 1.011973358e+00 3.80 8.834043836e-01 8.834043836e-01 3.82 7.615904165e-01 7.615904165e-01 3.84 6.461849666e-01 6.461849666e-01 3.86 5.368603846e-01 5.368603846e-01 3.88 4.333075802e-01 4.333075802e-01 3.90 3.352356539e-01 3.352356539e-01 3.92 2.423714352e-01 2.423714352e-01 3.94 1.544589289e-01 1.544589289e-01 3.96 7.125866989e-02 7.125866989e-02 3.98 -7.453006648e-03 -7.453006648e-03 4.00 -8.188477203e-02 -8.188477203e-02 4.02 -1.522311760e-01 -1.522311760e-01 4.04 -2.186735714e-01 -2.186735714e-01 4.06 -2.813810752e-01 -2.813810752e-01 4.08 -3.405115531e-01 -3.405115531e-01 4.10 -3.962126083e-01 -3.962126083e-01 4.12 -4.486225611e-01 -4.486225611e-01 4.14 -4.978714035e-01 -4.978714035e-01 4.16 -5.440817147e-01 -5.440817147e-01 4.18 -5.873695261e-01 -5.873695261e-01 4.20 -6.278451247e-01 -6.278451247e-01 4.22 -6.656933559e-01 -6.656933559e-01 4.24 -7.009430744e-01 -7.009430744e-01 4.26 -7.336644028e-01 -7.336644028e-01 4.28 -7.639546678e-01 -7.639546678e-01 4.30 -7.919078365e-01 -7.919078365e-01 4.32 -8.176149222e-01 -8.176149222e-01 4.34 -8.411643140e-01 -8.411643140e-01 4.36 -8.626420346e-01 -8.626420346e-01 4.38 -8.821319318e-01 -8.821319318e-01 4.40 -8.997158125e-01 -8.997158125e-01 4.42 -9.154735239e-01 -9.154735239e-01 4.44 -9.294829919e-01 -9.294829919e-01 4.46 -9.418202239e-01 -9.418202239e-01 4.48 -9.525592826e-01 -9.525592826e-01 4.50 -9.619456487e-01 -9.619456487e-01 4.52 -9.698996365e-01 -9.698996365e-01 4.54 -9.764219135e-01 -9.764219135e-01 4.56 -9.815857629e-01 -9.815857629e-01 4.58 -9.854610885e-01 -9.854610885e-01 4.60 -9.881144796e-01 -9.881144796e-01 4.62 -9.896092797e-01 -9.896092797e-01 4.64 -9.900056586e-01 -9.900056586e-01 4.66 -9.893606902e-01 -9.893606902e-01 4.68 -9.877284360e-01 -9.877284360e-01 4.70 -9.851600358e-01 -9.851600358e-01 4.72 -9.817038068e-01 -9.817038068e-01 4.74 -9.774053492e-01 -9.774053492e-01 4.76 -9.723076612e-01 -9.723076612e-01 4.78 -9.664512616e-01 -9.664512616e-01 4.80 -9.598743201e-01 -9.598743201e-01 4.82 -9.526127947e-01 -9.526127947e-01 4.84 -9.447005764e-01 -9.447005764e-01 4.86 -9.361696380e-01 -9.361696380e-01 4.88 -9.270501882e-01 -9.270501882e-01 4.90 -9.173708288e-01 -9.173708288e-01 4.92 -9.071587131e-01 -9.071587131e-01 4.94 -8.964397046e-01 -8.964397046e-01 4.96 -8.852385348e-01 -8.852385348e-01 4.98 -8.735789569e-01 -8.735789569e-01 5.00 -8.614838964e-01 -8.614838964e-01 5.02 -8.489755938e-01 -8.489755938e-01 5.04 -8.360757416e-01 -8.360757416e-01 5.06 -8.228056108e-01 -8.228056108e-01 5.08 -8.091861681e-01 -8.091861681e-01 5.10 -7.952381816e-01 -7.952381816e-01 5.12 -7.809823142e-01 -7.809823142e-01 5.14 -7.664392046e-01 -7.664392046e-01 5.16 -7.516295344e-01 -7.516295344e-01 5.18 -7.365740823e-01 -7.365740823e-01 5.20 -7.212937639e-01 -7.212937639e-01 5.22 -7.058096585e-01 -7.058096585e-01 5.24 -6.901430225e-01 -6.901430225e-01 5.26 -6.743152904e-01 -6.743152904e-01 5.28 -6.583480633e-01 -6.583480633e-01 5.30 -6.422630873e-01 -6.422630873e-01 5.32 -6.260822205e-01 -6.260822205e-01 5.34 -6.098273926e-01 -6.098273926e-01 5.36 -5.935205555e-01 -5.935205555e-01 5.38 -5.771836276e-01 -5.771836276e-01 5.40 -5.608384337e-01 -5.608384337e-01 5.42 -5.445066397e-01 -5.445066397e-01 5.44 -5.282096853e-01 -5.282096853e-01 5.46 -5.119687154e-01 -5.119687154e-01 5.48 -4.958045108e-01 -4.958045108e-01 5.50 -4.797374194e-01 -4.797374194e-01 5.52 -4.637872901e-01 -4.637872901e-01 5.54 -4.479734085e-01 -4.479734085e-01 5.56 -4.323144365e-01 -4.323144365e-01 5.58 -4.168482727e-01 -4.168482727e-01 5.60 -4.016319861e-01 -4.016319861e-01 5.62 -3.866099823e-01 -3.866099823e-01 5.64 -3.717994283e-01 -3.717994283e-01 5.66 -3.572164795e-01 -3.572164795e-01 5.68 -3.428762606e-01 -3.428762606e-01 5.70 -3.287928519e-01 -3.287928519e-01 5.72 -3.149792812e-01 -3.149792812e-01 5.74 -3.014475201e-01 -3.014475201e-01 5.76 -2.882084847e-01 -2.882084847e-01 5.78 -2.752720419e-01 -2.752720419e-01 5.80 -2.626470177e-01 -2.626470177e-01 5.82 -2.503412108e-01 -2.503412108e-01 5.84 -2.383614087e-01 -2.383614087e-01 5.86 -2.267134065e-01 -2.267134065e-01 5.88 -2.154020285e-01 -2.154020285e-01 5.90 -2.044311526e-01 -2.044311526e-01 5.92 -1.938037353e-01 -1.938037353e-01 5.94 -1.835218399e-01 -1.835218399e-01 5.96 -1.735866651e-01 -1.735866651e-01 5.98 -1.639985756e-01 -1.639985756e-01 6.00 -1.547571330e-01 -1.547571330e-01