# 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 = CsK2Li # 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 1.673056293e+03 1.673056293e+03 1.26 1.567858627e+03 1.567858627e+03 1.28 1.470068554e+03 1.470068554e+03 1.30 1.379088732e+03 1.379088732e+03 1.32 1.294374954e+03 1.294374954e+03 1.34 1.215435448e+03 1.215435448e+03 1.36 1.141823879e+03 1.141823879e+03 1.38 1.073132904e+03 1.073132904e+03 1.40 1.008990151e+03 1.008990151e+03 1.42 9.490546688e+02 9.490546688e+02 1.44 8.930180407e+02 8.930180407e+02 1.46 8.405941589e+02 8.405941589e+02 1.48 7.915223801e+02 7.915223801e+02 1.50 7.455598799e+02 7.455598799e+02 1.52 7.024890928e+02 7.024890928e+02 1.54 6.621073161e+02 6.621073161e+02 1.56 6.242266344e+02 6.242266344e+02 1.58 5.886737761e+02 5.886737761e+02 1.60 5.552882416e+02 5.552882416e+02 1.62 5.239227465e+02 5.239227465e+02 1.64 4.944418541e+02 4.944418541e+02 1.66 4.667203065e+02 4.667203065e+02 1.68 4.406421724e+02 4.406421724e+02 1.70 4.160999265e+02 4.160999265e+02 1.72 3.929937726e+02 3.929937726e+02 1.74 3.712315767e+02 3.712315767e+02 1.76 3.507279350e+02 3.507279350e+02 1.78 3.314034016e+02 3.314034016e+02 1.80 3.131846341e+02 3.131846341e+02 1.82 2.960034147e+02 2.960034147e+02 1.84 2.797958568e+02 2.797958568e+02 1.86 2.645019940e+02 2.645019940e+02 1.88 2.500670859e+02 2.500670859e+02 1.90 2.364396185e+02 2.364396185e+02 1.92 2.235711884e+02 2.235711884e+02 1.94 2.114158299e+02 2.114158299e+02 1.96 1.999324880e+02 1.999324880e+02 1.98 1.890824620e+02 1.890824620e+02 2.00 1.788288817e+02 1.788288817e+02 2.02 1.691370305e+02 1.691370305e+02 2.04 1.599742375e+02 1.599742375e+02 2.06 1.513098040e+02 1.513098040e+02 2.08 1.431156220e+02 1.431156220e+02 2.10 1.353647321e+02 1.353647321e+02 2.12 1.280318183e+02 1.280318183e+02 2.14 1.210930800e+02 1.210930800e+02 2.16 1.145259149e+02 1.145259149e+02 2.18 1.083095789e+02 1.083095789e+02 2.20 1.024240560e+02 1.024240560e+02 2.22 9.685136570e+01 9.685136570e+01 2.24 9.157419547e+01 9.157419547e+01 2.26 8.657661605e+01 8.657661605e+01 2.28 8.184330578e+01 8.184330578e+01 2.30 7.735992224e+01 7.735992224e+01 2.32 7.311303039e+01 7.311303039e+01 2.34 6.909003400e+01 6.909003400e+01 2.36 6.527911021e+01 6.527911021e+01 2.38 6.166914793e+01 6.166914793e+01 2.40 5.824941511e+01 5.824941511e+01 2.42 5.501042414e+01 5.501042414e+01 2.44 5.194284805e+01 5.194284805e+01 2.46 4.903786782e+01 4.903786782e+01 2.48 4.628713635e+01 4.628713635e+01 2.50 4.368259591e+01 4.368259591e+01 2.52 4.121670842e+01 4.121670842e+01 2.54 3.888261581e+01 3.888261581e+01 2.56 3.667349846e+01 3.667349846e+01 2.58 3.458286868e+01 3.458286868e+01 2.60 3.260455028e+01 3.260455028e+01 2.62 3.073227215e+01 3.073227215e+01 2.64 2.896081612e+01 2.896081612e+01 2.66 2.728474555e+01 2.728474555e+01 2.68 2.569923275e+01 2.569923275e+01 2.70 2.419940176e+01 2.419940176e+01 2.72 2.278059048e+01 2.278059048e+01 2.74 2.143824135e+01 2.143824135e+01 2.76 2.016822032e+01 2.016822032e+01 2.78 1.896676369e+01 1.896676369e+01 2.80 1.783008527e+01 1.783008527e+01 2.82 1.675460449e+01 1.675460449e+01 2.84 1.573693827e+01 1.573693827e+01 2.86 1.477389328e+01 1.477389328e+01 2.88 1.386245828e+01 1.386245828e+01 2.90 1.299979659e+01 1.299979659e+01 2.92 1.218323855e+01 1.218323855e+01 2.94 1.141027389e+01 1.141027389e+01 2.96 1.067854406e+01 1.067854406e+01 2.98 9.985834456e+00 9.985834456e+00 3.00 9.330066562e+00 9.330066562e+00 3.02 8.709290053e+00 8.709290053e+00 3.04 8.121674901e+00 8.121674901e+00 3.06 7.565474611e+00 7.565474611e+00 3.08 7.039036008e+00 7.039036008e+00 3.10 6.540893988e+00 6.540893988e+00 3.12 6.069676291e+00 6.069676291e+00 3.14 5.624032546e+00 5.624032546e+00 3.16 5.202690390e+00 5.202690390e+00 3.18 4.804449064e+00 4.804449064e+00 3.20 4.428173463e+00 4.428173463e+00 3.22 4.072788703e+00 4.072788703e+00 3.24 3.737275172e+00 3.737275172e+00 3.26 3.420664091e+00 3.420664091e+00 3.28 3.122033554e+00 3.122033554e+00 3.30 2.840505028e+00 2.840505028e+00 3.32 2.575240284e+00 2.575240284e+00 3.34 2.325438720e+00 2.325438720e+00 3.36 2.090335046e+00 2.090335046e+00 3.38 1.869197280e+00 1.869197280e+00 3.40 1.661325024e+00 1.661325024e+00 3.42 1.466048618e+00 1.466048618e+00 3.44 1.282388987e+00 1.282388987e+00 3.46 1.110136909e+00 1.110136909e+00 3.48 9.486120435e-01 9.486120435e-01 3.50 7.972647339e-01 7.972647339e-01 3.52 6.556589277e-01 6.556589277e-01 3.54 5.231967070e-01 5.231967070e-01 3.56 3.994365865e-01 3.994365865e-01 3.58 2.839261111e-01 2.839261111e-01 3.60 1.762087287e-01 1.762087287e-01 3.62 7.585198309e-02 7.585198309e-02 3.64 -1.755357527e-02 -1.755357527e-02 3.66 -1.043954353e-01 -1.043954353e-01 3.68 -1.850401352e-01 -1.850401352e-01 3.70 -2.598342405e-01 -2.598342405e-01 3.72 -3.291858876e-01 -3.291858876e-01 3.74 -3.933278118e-01 -3.933278118e-01 3.76 -4.525313450e-01 -4.525313450e-01 3.78 -5.070751599e-01 -5.070751599e-01 3.80 -5.572221363e-01 -5.572221363e-01 3.82 -6.032202468e-01 -6.032202468e-01 3.84 -6.453308873e-01 -6.453308873e-01 3.86 -6.837431398e-01 -6.837431398e-01 3.88 -7.186627022e-01 -7.186627022e-01 3.90 -7.502876891e-01 -7.502876891e-01 3.92 -7.788050200e-01 -7.788050200e-01 3.94 -8.043911609e-01 -8.043911609e-01 3.96 -8.272128220e-01 -8.272128220e-01 3.98 -8.474276095e-01 -8.474276095e-01 4.00 -8.651846312e-01 -8.651846312e-01 4.02 -8.806250569e-01 -8.806250569e-01 4.04 -8.938826331e-01 -8.938826331e-01 4.06 -9.050841545e-01 -9.050841545e-01 4.08 -9.143498941e-01 -9.143498941e-01 4.10 -9.217939932e-01 -9.217939932e-01 4.12 -9.275248159e-01 -9.275248159e-01 4.14 -9.316452682e-01 -9.316452682e-01 4.16 -9.342530884e-01 -9.342530884e-01 4.18 -9.354411085e-01 -9.354411085e-01 4.20 -9.352974924e-01 -9.352974924e-01 4.22 -9.339059526e-01 -9.339059526e-01 4.24 -9.313459498e-01 -9.313459498e-01 4.26 -9.276928769e-01 -9.276928769e-01 4.28 -9.230182311e-01 -9.230182311e-01 4.30 -9.173897765e-01 -9.173897765e-01 4.32 -9.108851789e-01 -9.108851789e-01 4.34 -9.036491600e-01 -9.036491600e-01 4.36 -8.956196664e-01 -8.956196664e-01 4.38 -8.868545096e-01 -8.868545096e-01 4.40 -8.774080387e-01 -8.774080387e-01 4.42 -8.673313282e-01 -8.673313282e-01 4.44 -8.566723643e-01 -8.566723643e-01 4.46 -8.454762284e-01 -8.454762284e-01 4.48 -8.337852782e-01 -8.337852782e-01 4.50 -8.216393238e-01 -8.216393238e-01 4.52 -8.090758011e-01 -8.090758011e-01 4.54 -7.961299407e-01 -7.961299407e-01 4.56 -7.828349318e-01 -7.828349318e-01 4.58 -7.692220813e-01 -7.692220813e-01 4.60 -7.553209674e-01 -7.553209674e-01 4.62 -7.411595865e-01 -7.411595865e-01 4.64 -7.267644940e-01 -7.267644940e-01 4.66 -7.121609380e-01 -7.121609380e-01 4.68 -6.973729851e-01 -6.973729851e-01 4.70 -6.824236390e-01 -6.824236390e-01 4.72 -6.673349498e-01 -6.673349498e-01 4.74 -6.521281156e-01 -6.521281156e-01 4.76 -6.368235749e-01 -6.368235749e-01 4.78 -6.214410905e-01 -6.214410905e-01 4.80 -6.059998235e-01 -6.059998235e-01 4.82 -5.905183992e-01 -5.905183992e-01 4.84 -5.750149636e-01 -5.750149636e-01 4.86 -5.595072309e-01 -5.595072309e-01 4.88 -5.440125230e-01 -5.440125230e-01 4.90 -5.285477998e-01 -5.285477998e-01 4.92 -5.131296827e-01 -5.131296827e-01 4.94 -4.977744691e-01 -4.977744691e-01 4.96 -4.824981411e-01 -4.824981411e-01 4.98 -4.673163671e-01 -4.673163671e-01 5.00 -4.522444969e-01 -4.522444969e-01 5.02 -4.372975523e-01 -4.372975523e-01 5.04 -4.224902117e-01 -4.224902117e-01 5.06 -4.078367920e-01 -4.078367920e-01 5.08 -3.933512251e-01 -3.933512251e-01 5.10 -3.790470329e-01 -3.790470329e-01 5.12 -3.649372989e-01 -3.649372989e-01 5.14 -3.510346394e-01 -3.510346394e-01 5.16 -3.373511721e-01 -3.373511721e-01 5.18 -3.238984849e-01 -3.238984849e-01 5.20 -3.106876054e-01 -3.106876054e-01 5.22 -2.977289696e-01 -2.977289696e-01 5.24 -2.850323927e-01 -2.850323927e-01 5.26 -2.726070411e-01 -2.726070411e-01 5.28 -2.604614063e-01 -2.604614063e-01 5.30 -2.486032814e-01 -2.486032814e-01 5.32 -2.370397423e-01 -2.370397423e-01 5.34 -2.258077292e-01 -2.258077292e-01 5.36 -2.148812397e-01 -2.148812397e-01 5.38 -2.042608958e-01 -2.042608958e-01 5.40 -1.939514405e-01 -1.939514405e-01 5.42 -1.839567603e-01 -1.839567603e-01 5.44 -1.742798918e-01 -1.742798918e-01 5.46 -1.649230321e-01 -1.649230321e-01 5.48 -1.558875523e-01 -1.558875523e-01 5.50 -1.471740140e-01 -1.471740140e-01 5.52 -1.387821891e-01 -1.387821891e-01 5.54 -1.307110831e-01 -1.307110831e-01 5.56 -1.229589602e-01 -1.229589602e-01 5.58 -1.155233720e-01 -1.155233720e-01 5.60 -1.084011886e-01 -1.084011886e-01 5.62 -1.015886316e-01 -1.015886316e-01 5.64 -9.508130960e-02 -9.508130960e-02 5.66 -8.887425555e-02 -8.887425555e-02 5.68 -8.296196530e-02 -8.296196530e-02 5.70 -7.733843796e-02 -7.733843796e-02 5.72 -7.199721702e-02 -7.199721702e-02 5.74 -6.693143242e-02 -6.693143242e-02 5.76 -6.213384304e-02 -6.213384304e-02 5.78 -5.759687948e-02 -5.759687948e-02 5.80 -5.331268674e-02 -5.331268674e-02 5.82 -4.927316668e-02 -4.927316668e-02 5.84 -4.547001987e-02 -4.547001987e-02 5.86 -4.189478664e-02 -4.189478664e-02 5.88 -3.853888713e-02 -3.853888713e-02 5.90 -3.539366007e-02 -3.539366007e-02 5.92 -3.245040011e-02 -3.245040011e-02 5.94 -2.970039355e-02 -2.970039355e-02 5.96 -2.713495231e-02 -2.713495231e-02 5.98 -2.474544588e-02 -2.474544588e-02 6.00 -2.252333139e-02 -2.252333139e-02