# 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 = BrCsId2 # 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 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 5.400142460e+05 nan 1.42 nan nan 1.44 nan nan 1.46 nan nan 1.48 2.695143409e+05 2.695143409e+05 1.50 2.278243909e+05 2.278243909e+05 1.52 1.929985781e+05 1.929985781e+05 1.54 1.638391019e+05 1.638391019e+05 1.56 1.393691517e+05 1.393691517e+05 1.58 1.187890257e+05 1.187890257e+05 1.60 1.014437430e+05 1.014437430e+05 1.62 8.679444142e+04 8.679444142e+04 1.64 7.439686132e+04 7.439686132e+04 1.66 6.388425452e+04 6.388425452e+04 1.68 5.495283908e+04 5.495283908e+04 1.70 4.735047473e+04 4.735047473e+04 1.72 4.086760364e+04 4.086760364e+04 1.74 3.532943533e+04 3.532943533e+04 1.76 3.059004641e+04 3.059004641e+04 1.78 2.652734944e+04 2.652734944e+04 1.80 2.303893304e+04 2.303893304e+04 1.82 2.003867460e+04 2.003867460e+04 1.84 1.745422095e+04 1.745422095e+04 1.86 1.522444687e+04 1.522444687e+04 1.88 1.329779911e+04 1.329779911e+04 1.90 1.163057234e+04 1.163057234e+04 1.92 1.018577195e+04 1.018577195e+04 1.94 8.931932376e+03 8.931932376e+03 1.96 7.842303813e+03 7.842303813e+03 1.98 6.894065624e+03 6.894065624e+03 2.00 6.067798204e+03 6.067798204e+03 2.02 5.346882278e+03 5.346882278e+03 2.04 4.717077169e+03 4.717077169e+03 2.06 4.166161149e+03 4.166161149e+03 2.08 3.683665330e+03 3.683665330e+03 2.10 3.260598431e+03 3.260598431e+03 2.12 2.889211047e+03 2.889211047e+03 2.14 2.562807998e+03 2.562807998e+03 2.16 2.275619578e+03 2.275619578e+03 2.18 2.022655130e+03 2.022655130e+03 2.20 1.799587834e+03 1.799587834e+03 2.22 1.602676257e+03 1.602676257e+03 2.24 1.428673432e+03 1.428673432e+03 2.26 1.274754682e+03 1.274754682e+03 2.28 1.138463866e+03 1.138463866e+03 2.30 1.017661521e+03 1.017661521e+03 2.32 9.104821541e+02 9.104821541e+02 2.34 8.152893168e+02 8.152893168e+02 2.36 7.306588104e+02 7.306588104e+02 2.38 6.553580894e+02 6.553580894e+02 2.40 5.882971101e+02 5.882971101e+02 2.42 5.285195951e+02 5.285195951e+02 2.44 4.751841870e+02 4.751841870e+02 2.46 4.275563750e+02 4.275563750e+02 2.48 3.849880295e+02 3.849880295e+02 2.50 3.469086879e+02 3.469086879e+02 2.52 3.128112176e+02 3.128112176e+02 2.54 2.822559942e+02 2.822559942e+02 2.56 2.548511273e+02 2.548511273e+02 2.58 2.302548874e+02 2.302548874e+02 2.60 2.081613008e+02 2.081613008e+02 2.62 1.883002527e+02 1.883002527e+02 2.64 1.704326218e+02 1.704326218e+02 2.66 1.543463146e+02 1.543463146e+02 2.68 1.398529744e+02 1.398529744e+02 2.70 1.267856017e+02 1.267856017e+02 2.72 1.149953660e+02 1.149953660e+02 2.74 1.043483337e+02 1.043483337e+02 2.76 9.472809183e+01 9.472809183e+01 2.78 8.603070403e+01 8.603070403e+01 2.80 7.816257725e+01 7.816257725e+01 2.82 7.103868474e+01 7.103868474e+01 2.84 6.458464010e+01 6.458464010e+01 2.86 5.873503060e+01 5.873503060e+01 2.88 5.343083842e+01 5.343083842e+01 2.90 4.861804604e+01 4.861804604e+01 2.92 4.424888792e+01 4.424888792e+01 2.94 4.028034861e+01 4.028034861e+01 2.96 3.667370762e+01 3.667370762e+01 2.98 3.339414885e+01 3.339414885e+01 3.00 3.041037543e+01 3.041037543e+01 3.02 2.769428949e+01 2.769428949e+01 3.04 2.521900848e+01 2.521900848e+01 3.06 2.296293586e+01 2.296293586e+01 3.08 2.090604649e+01 2.090604649e+01 3.10 1.902970845e+01 1.902970845e+01 3.12 1.731709326e+01 1.731709326e+01 3.14 1.575299970e+01 1.575299970e+01 3.16 1.432381745e+01 1.432381745e+01 3.18 1.301706056e+01 1.301706056e+01 3.20 1.182153315e+01 1.182153315e+01 3.22 1.072724779e+01 1.072724779e+01 3.24 9.725076454e+00 9.725076454e+00 3.26 8.806775685e+00 8.806775685e+00 3.28 7.964900417e+00 7.964900417e+00 3.30 7.192734315e+00 7.192734315e+00 3.32 6.484207934e+00 6.484207934e+00 3.34 5.833810777e+00 5.833810777e+00 3.36 5.236578642e+00 5.236578642e+00 3.38 4.688023102e+00 4.688023102e+00 3.40 4.184072582e+00 4.184072582e+00 3.42 3.721039543e+00 3.721039543e+00 3.44 3.295576987e+00 3.295576987e+00 3.46 2.904139818e+00 2.904139818e+00 3.48 2.544257822e+00 2.544257822e+00 3.50 2.213732389e+00 2.213732389e+00 3.52 1.910217449e+00 1.910217449e+00 3.54 1.631594964e+00 1.631594964e+00 3.56 1.375931493e+00 1.375931493e+00 3.58 1.141434242e+00 1.141434242e+00 3.60 9.264537307e-01 9.264537307e-01 3.62 7.294699035e-01 7.294699035e-01 3.64 5.490799868e-01 5.490799868e-01 3.66 3.839878853e-01 3.839878853e-01 3.68 2.328292614e-01 2.328292614e-01 3.70 9.468240407e-02 9.468240407e-02 3.72 -3.183911914e-02 -3.183911914e-02 3.74 -1.473580102e-01 -1.473580102e-01 3.76 -2.526136836e-01 -2.526136836e-01 3.78 -3.486074710e-01 -3.486074710e-01 3.80 -4.360269990e-01 -4.360269990e-01 3.82 -5.155092611e-01 -5.155092611e-01 3.84 -5.877048820e-01 -5.877048820e-01 3.86 -6.531914600e-01 -6.531914600e-01 3.88 -7.125252670e-01 -7.125252670e-01 3.90 -7.662197979e-01 -7.662197979e-01 3.92 -8.147446616e-01 -8.147446616e-01 3.94 -8.585286966e-01 -8.585286966e-01 3.96 -8.979629249e-01 -8.979629249e-01 3.98 -9.334033640e-01 -9.334033640e-01 4.00 -9.651737112e-01 -9.651737112e-01 4.02 -9.935679081e-01 -9.935679081e-01 4.04 -1.018852591e+00 -1.018852591e+00 4.06 -1.041268235e+00 -1.041268235e+00 4.08 -1.061034596e+00 -1.061034596e+00 4.10 -1.078350622e+00 -1.078350622e+00 4.12 -1.093483807e+00 -1.093483807e+00 4.14 -1.106533223e+00 -1.106533223e+00 4.16 -1.117599280e+00 -1.117599280e+00 4.18 -1.126825098e+00 -1.126825098e+00 4.20 -1.134334875e+00 -1.134334875e+00 4.22 -1.140321638e+00 -1.140321638e+00 4.24 -1.144817274e+00 -1.144817274e+00 4.26 -1.147890319e+00 -1.147890319e+00 4.28 -1.149632378e+00 -1.149632378e+00 4.30 -1.150128010e+00 -1.150128010e+00 4.32 -1.149455549e+00 -1.149455549e+00 4.34 -1.147687818e+00 -1.147687818e+00 4.36 -1.144892742e+00 -1.144892742e+00 4.38 -1.141133878e+00 -1.141133878e+00 4.40 -1.136470855e+00 -1.136470855e+00 4.42 -1.130959754e+00 -1.130959754e+00 4.44 -1.124653419e+00 -1.124653419e+00 4.46 -1.117601719e+00 -1.117601719e+00 4.48 -1.109851765e+00 -1.109851765e+00 4.50 -1.101621500e+00 -1.101621500e+00 4.52 -1.092803331e+00 -1.092803331e+00 4.54 -1.083369848e+00 -1.083369848e+00 4.56 -1.073366271e+00 -1.073366271e+00 4.58 -1.062834627e+00 -1.062834627e+00 4.60 -1.051813974e+00 -1.051813974e+00 4.62 -1.040340610e+00 -1.040340610e+00 4.64 -1.028448275e+00 -1.028448275e+00 4.66 -1.016167826e+00 -1.016167826e+00 4.68 -1.003524830e+00 -1.003524830e+00 4.70 -9.905512470e-01 -9.905512470e-01 4.72 -9.772723330e-01 -9.772723330e-01 4.74 -9.637116633e-01 -9.637116633e-01 4.76 -9.498908999e-01 -9.498908999e-01 4.78 -9.358305191e-01 -9.358305191e-01 4.80 -9.215506144e-01 -9.215506144e-01 4.82 -9.070694614e-01 -9.070694614e-01 4.84 -8.924043403e-01 -8.924043403e-01 4.86 -8.775716517e-01 -8.775716517e-01 4.88 -8.625901310e-01 -8.625901310e-01 4.90 -8.474714308e-01 -8.474714308e-01 4.92 -8.322295421e-01 -8.322295421e-01 4.94 -8.168784494e-01 -8.168784494e-01 4.96 -8.014315996e-01 -8.014315996e-01 4.98 -7.859018238e-01 -7.859018238e-01 5.00 -7.703026499e-01 -7.703026499e-01 5.02 -7.546467793e-01 -7.546467793e-01 5.04 -7.389467333e-01 -7.389467333e-01 5.06 -7.232148902e-01 -7.232148902e-01 5.08 -7.074635156e-01 -7.074635156e-01 5.10 -6.917047834e-01 -6.917047834e-01 5.12 -6.759507900e-01 -6.759507900e-01 5.14 -6.602135601e-01 -6.602135601e-01 5.16 -6.445050468e-01 -6.445050468e-01 5.18 -6.288371238e-01 -6.288371238e-01 5.20 -6.132215731e-01 -6.132215731e-01 5.22 -5.976700673e-01 -5.976700673e-01 5.24 -5.821941469e-01 -5.821941469e-01 5.26 -5.668051953e-01 -5.668051953e-01 5.28 -5.515144098e-01 -5.515144098e-01 5.30 -5.363327719e-01 -5.363327719e-01 5.32 -5.212710156e-01 -5.212710156e-01 5.34 -5.063395961e-01 -5.063395961e-01 5.36 -4.915486589e-01 -4.915486589e-01 5.38 -4.769080098e-01 -4.769080098e-01 5.40 -4.624328882e-01 -4.624328882e-01 5.42 -4.481561128e-01 -4.481561128e-01 5.44 -4.340515325e-01 -4.340515325e-01 5.46 -4.201279237e-01 -4.201279237e-01 5.48 -4.063935777e-01 -4.063935777e-01 5.50 -3.928562700e-01 -3.928562700e-01 5.52 -3.795232582e-01 -3.795232582e-01 5.54 -3.664012829e-01 -3.664012829e-01 5.56 -3.534965720e-01 -3.534965720e-01 5.58 -3.408148498e-01 -3.408148498e-01 5.60 -3.283613469e-01 -3.283613469e-01 5.62 -3.161408153e-01 -3.161408153e-01 5.64 -3.041575435e-01 -3.041575435e-01 5.66 -2.924153755e-01 -2.924153755e-01 5.68 -2.809177302e-01 -2.809177302e-01 5.70 -2.696676215e-01 -2.696676215e-01 5.72 -2.586676798e-01 -2.586676798e-01 5.74 -2.479201725e-01 -2.479201725e-01 5.76 -2.374270245e-01 -2.374270245e-01 5.78 -2.271898379e-01 -2.271898379e-01 5.80 -2.172099098e-01 -2.172099098e-01 5.82 -2.074882492e-01 -2.074882492e-01 5.84 -1.980255913e-01 -1.980255913e-01 5.86 -1.888224104e-01 -1.888224104e-01 5.88 -1.798789299e-01 -1.798789299e-01 5.90 -1.711951308e-01 -1.711951308e-01 5.92 -1.627707572e-01 -1.627707572e-01 5.94 -1.546053204e-01 -1.546053204e-01 5.96 -1.466981001e-01 -1.466981001e-01 5.98 -1.390481449e-01 -1.390481449e-01 6.00 -1.316542699e-01 -1.316542699e-01