# 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 = Cs2LiNa # 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 2.724695837e+03 2.724695837e+03 1.22 2.534802210e+03 2.534802210e+03 1.24 2.359302102e+03 2.359302102e+03 1.26 2.196982679e+03 2.196982679e+03 1.28 2.046748545e+03 2.046748545e+03 1.30 1.907605607e+03 1.907605607e+03 1.32 1.778650645e+03 1.778650645e+03 1.34 1.659063612e+03 1.659063612e+03 1.36 1.548099442e+03 1.548099442e+03 1.38 1.445077105e+03 1.445077105e+03 1.40 1.349373716e+03 1.349373716e+03 1.42 1.260421140e+03 1.260421140e+03 1.44 1.177700581e+03 1.177700581e+03 1.46 1.100735480e+03 1.100735480e+03 1.48 1.029090986e+03 1.029090986e+03 1.50 9.623666213e+02 9.623666213e+02 1.52 9.001950022e+02 9.001950022e+02 1.54 8.422420953e+02 8.422420953e+02 1.56 7.881984577e+02 7.881984577e+02 1.58 7.377812047e+02 7.377812047e+02 1.60 6.907295364e+02 6.907295364e+02 1.62 6.468033291e+02 6.468033291e+02 1.64 6.057806744e+02 6.057806744e+02 1.66 5.674581168e+02 5.674581168e+02 1.68 5.316476612e+02 5.316476612e+02 1.70 4.981751866e+02 4.981751866e+02 1.72 4.668795604e+02 4.668795604e+02 1.74 4.376114042e+02 4.376114042e+02 1.76 4.102322586e+02 4.102322586e+02 1.78 3.846134196e+02 3.846134196e+02 1.80 3.606356541e+02 3.606356541e+02 1.82 3.381868778e+02 3.381868778e+02 1.84 3.171661104e+02 3.171661104e+02 1.86 2.974776862e+02 2.974776862e+02 1.88 2.790320354e+02 2.790320354e+02 1.90 2.617473606e+02 2.617473606e+02 1.92 2.455466147e+02 2.455466147e+02 1.94 2.303582797e+02 2.303582797e+02 1.96 2.161159126e+02 2.161159126e+02 1.98 2.027576427e+02 2.027576427e+02 2.00 1.902258664e+02 1.902258664e+02 2.02 1.784672183e+02 1.784672183e+02 2.04 1.674319278e+02 1.674319278e+02 2.06 1.570734376e+02 1.570734376e+02 2.08 1.473488884e+02 1.473488884e+02 2.10 1.382183960e+02 1.382183960e+02 2.12 1.296445622e+02 1.296445622e+02 2.14 1.215923938e+02 1.215923938e+02 2.16 1.140296478e+02 1.140296478e+02 2.18 1.069264974e+02 1.069264974e+02 2.20 1.002547386e+02 1.002547386e+02 2.22 9.398791199e+01 9.398791199e+01 2.24 8.810156497e+01 8.810156497e+01 2.26 8.257275141e+01 8.257275141e+01 2.28 7.737990440e+01 7.737990440e+01 2.30 7.250265383e+01 7.250265383e+01 2.32 6.792220677e+01 6.792220677e+01 2.34 6.362078421e+01 6.362078421e+01 2.36 5.958162682e+01 5.958162682e+01 2.38 5.578896997e+01 5.578896997e+01 2.40 5.222797526e+01 5.222797526e+01 2.42 4.888464225e+01 4.888464225e+01 2.44 4.574528602e+01 4.574528602e+01 2.46 4.279794687e+01 4.279794687e+01 2.48 4.003126384e+01 4.003126384e+01 2.50 3.743419645e+01 3.743419645e+01 2.52 3.499632535e+01 3.499632535e+01 2.54 3.270766836e+01 3.270766836e+01 2.56 3.055922359e+01 3.055922359e+01 2.58 2.854236999e+01 2.854236999e+01 2.60 2.664896281e+01 2.664896281e+01 2.62 2.487135904e+01 2.487135904e+01 2.64 2.320233427e+01 2.320233427e+01 2.66 2.163526081e+01 2.163526081e+01 2.68 2.016385223e+01 2.016385223e+01 2.70 1.878222698e+01 1.878222698e+01 2.72 1.748484896e+01 1.748484896e+01 2.74 1.626662155e+01 1.626662155e+01 2.76 1.512274304e+01 1.512274304e+01 2.78 1.404872045e+01 1.404872045e+01 2.80 1.304035029e+01 1.304035029e+01 2.82 1.209368012e+01 1.209368012e+01 2.84 1.120508508e+01 1.120508508e+01 2.86 1.037112895e+01 1.037112895e+01 2.88 9.588593677e+00 9.588593677e+00 2.90 8.854462665e+00 8.854462665e+00 2.92 8.165905098e+00 8.165905098e+00 2.94 7.520261553e+00 7.520261553e+00 2.96 6.915030819e+00 6.915030819e+00 2.98 6.347857945e+00 6.347857945e+00 3.00 5.816523486e+00 5.816523486e+00 3.02 5.318933882e+00 5.318933882e+00 3.04 4.853112912e+00 4.853112912e+00 3.06 4.417194124e+00 4.417194124e+00 3.08 4.009414150e+00 4.009414150e+00 3.10 3.628106801e+00 3.628106801e+00 3.12 3.271697819e+00 3.271697819e+00 3.14 2.938573175e+00 2.938573175e+00 3.16 2.627445654e+00 2.627445654e+00 3.18 2.337038292e+00 2.337038292e+00 3.20 2.066093787e+00 2.066093787e+00 3.22 1.813307700e+00 1.813307700e+00 3.24 1.577623180e+00 1.577623180e+00 3.26 1.358110504e+00 1.358110504e+00 3.28 1.153775737e+00 1.153775737e+00 3.30 9.636875279e-01 9.636875279e-01 3.32 7.869458275e-01 7.869458275e-01 3.34 6.226204524e-01 6.226204524e-01 3.36 4.701346278e-01 4.701346278e-01 3.38 3.287632233e-01 3.287632233e-01 3.40 1.978288572e-01 1.978288572e-01 3.42 7.669855816e-02 7.669855816e-02 3.44 -3.521942343e-02 -3.521942343e-02 3.46 -1.384786402e-01 -1.384786402e-01 3.48 -2.335973003e-01 -2.335973003e-01 3.50 -3.210609400e-01 -3.210609400e-01 3.52 -4.013249119e-01 -4.013249119e-01 3.54 -4.748166876e-01 -4.748166876e-01 3.56 -5.419379763e-01 -5.419379763e-01 3.58 -6.030666651e-01 -6.030666651e-01 3.60 -6.585585858e-01 -6.585585858e-01 3.62 -7.087491201e-01 -7.087491201e-01 3.64 -7.539546517e-01 -7.539546517e-01 3.66 -7.944738784e-01 -7.944738784e-01 3.68 -8.305889972e-01 -8.305889972e-01 3.70 -8.625667744e-01 -8.625667744e-01 3.72 -8.907401048e-01 -8.907401048e-01 3.74 -9.152709900e-01 -9.152709900e-01 3.76 -9.363644303e-01 -9.363644303e-01 3.78 -9.542370141e-01 -9.542370141e-01 3.80 -9.690935944e-01 -9.690935944e-01 3.82 -9.811279532e-01 -9.811279532e-01 3.84 -9.905783800e-01 -9.905783800e-01 3.86 -9.975550847e-01 -9.975550847e-01 3.88 -1.002217033e+00 -1.002217033e+00 3.90 -1.004722512e+00 -1.004722512e+00 3.92 -1.005220932e+00 -1.005220932e+00 3.94 -1.003853378e+00 -1.003853378e+00 3.96 -1.000764456e+00 -1.000764456e+00 3.98 -9.961152629e-01 -9.961152629e-01 4.00 -9.899669208e-01 -9.899669208e-01 4.02 -9.824339249e-01 -9.824339249e-01 4.04 -9.736244900e-01 -9.736244900e-01 4.06 -9.636409458e-01 -9.636409458e-01 4.08 -9.525801040e-01 -9.525801040e-01 4.10 -9.405335977e-01 -9.405335977e-01 4.12 -9.275881959e-01 -9.275881959e-01 4.14 -9.138260915e-01 -9.138260915e-01 4.16 -8.993251664e-01 -8.993251664e-01 4.18 -8.841592334e-01 -8.841592334e-01 4.20 -8.683982567e-01 -8.683982567e-01 4.22 -8.521085526e-01 -8.521085526e-01 4.24 -8.353529708e-01 -8.353529708e-01 4.26 -8.181910596e-01 -8.181910596e-01 4.28 -8.006792144e-01 -8.006792144e-01 4.30 -7.828708130e-01 -7.828708130e-01 4.32 -7.648163379e-01 -7.648163379e-01 4.34 -7.465634883e-01 -7.465634883e-01 4.36 -7.281572823e-01 -7.281572823e-01 4.38 -7.096401522e-01 -7.096401522e-01 4.40 -6.910520326e-01 -6.910520326e-01 4.42 -6.724304448e-01 -6.724304448e-01 4.44 -6.538105764e-01 -6.538105764e-01 4.46 -6.352253598e-01 -6.352253598e-01 4.48 -6.167055487e-01 -6.167055487e-01 4.50 -5.982797936e-01 -5.982797936e-01 4.52 -5.799747185e-01 -5.799747185e-01 4.54 -5.618149975e-01 -5.618149975e-01 4.56 -5.438234325e-01 -5.438234325e-01 4.58 -5.260210326e-01 -5.260210326e-01 4.60 -5.084270944e-01 -5.084270944e-01 4.62 -4.910592830e-01 -4.910592830e-01 4.64 -4.739337146e-01 -4.739337146e-01 4.66 -4.570650390e-01 -4.570650390e-01 4.68 -4.404665224e-01 -4.404665224e-01 4.70 -4.241501296e-01 -4.241501296e-01 4.72 -4.081266049e-01 -4.081266049e-01 4.74 -3.924055512e-01 -3.924055512e-01 4.76 -3.769955075e-01 -3.769955075e-01 4.78 -3.619040221e-01 -3.619040221e-01 4.80 -3.471377234e-01 -3.471377234e-01 4.82 -3.327023862e-01 -3.327023862e-01 4.84 -3.186029934e-01 -3.186029934e-01 4.86 -3.048437931e-01 -3.048437931e-01 4.88 -2.914283504e-01 -2.914283504e-01 4.90 -2.783595942e-01 -2.783595942e-01 4.92 -2.656398584e-01 -2.656398584e-01 4.94 -2.532709183e-01 -2.532709183e-01 4.96 -2.412540210e-01 -2.412540210e-01 4.98 -2.295899121e-01 -2.295899121e-01 5.00 -2.182788569e-01 -2.182788569e-01 5.02 -2.073206577e-01 -2.073206577e-01 5.04 -1.967146681e-01 -1.967146681e-01 5.06 -1.864598029e-01 -1.864598029e-01 5.08 -1.765545462e-01 -1.765545462e-01 5.10 -1.669969575e-01 -1.669969575e-01 5.12 -1.577846758e-01 -1.577846758e-01 5.14 -1.489149229e-01 -1.489149229e-01 5.16 -1.403845068e-01 -1.403845068e-01 5.18 -1.321898246e-01 -1.321898246e-01 5.20 -1.243268662e-01 -1.243268662e-01 5.22 -1.167912193e-01 -1.167912193e-01 5.24 -1.095780754e-01 -1.095780754e-01 5.26 -1.026822378e-01 -1.026822378e-01 5.28 -9.609813120e-02 -9.609813120e-02 5.30 -8.981981389e-02 -8.981981389e-02 5.32 -8.384099172e-02 -8.384099172e-02 5.34 -7.815503457e-02 -7.815503457e-02 5.36 -7.275499502e-02 -7.275499502e-02 5.38 -6.763362924e-02 -6.763362924e-02 5.40 -6.278341987e-02 -6.278341987e-02 5.42 -5.822225679e-02 -5.822225679e-02 5.44 -5.396512481e-02 -5.396512481e-02 5.46 -4.994347291e-02 -4.994347291e-02 5.48 -4.615044065e-02 -4.615044065e-02 5.50 -4.257886792e-02 -4.257886792e-02 5.52 -3.922134066e-02 -3.922134066e-02 5.54 -3.607023604e-02 -3.607023604e-02 5.56 -3.311776662e-02 -3.311776662e-02 5.58 -3.035602332e-02 -3.035602332e-02 5.60 -2.777701686e-02 -2.777701686e-02 5.62 -2.537271744e-02 -2.537271744e-02 5.64 -2.313509248e-02 -2.313509248e-02 5.66 -2.105614215e-02 -2.105614215e-02 5.68 -1.912793261e-02 -1.912793261e-02 5.70 -1.734262686e-02 -1.734262686e-02 5.72 -1.569251299e-02 -1.569251299e-02 5.74 -1.417002994e-02 -1.417002994e-02 5.76 -1.276779050e-02 -1.276779050e-02 5.78 -1.147860184e-02 -1.147860184e-02 5.80 -1.029548330e-02 -1.029548330e-02 5.82 -9.211681732e-03 -9.211681732e-03 5.84 -8.220684215e-03 -8.220684215e-03 5.86 -7.316228466e-03 -7.316228466e-03 5.88 -6.492310877e-03 -6.492310877e-03 5.90 -5.743192357e-03 -5.743192357e-03 5.92 -5.063402116e-03 -5.063402116e-03 5.94 -4.447739499e-03 -4.447739499e-03 5.96 -3.891274033e-03 -3.891274033e-03 5.98 -3.389343832e-03 -3.389343832e-03 6.00 -2.937552510e-03 -2.937552510e-03