# 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 = Br2ClRb # 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 1.467689712e+06 1.467689712e+06 1.42 1.187002913e+06 1.187002913e+06 1.44 9.627811354e+05 9.627811354e+05 1.46 7.831140473e+05 7.831140473e+05 1.48 6.387175959e+05 6.387175959e+05 1.50 5.223305162e+05 5.223305162e+05 1.52 4.282547219e+05 4.282547219e+05 1.54 3.520040033e+05 3.520040033e+05 1.56 2.900359639e+05 2.900359639e+05 1.58 2.395443251e+05 2.395443251e+05 1.60 1.982993404e+05 1.982993404e+05 1.62 1.645246785e+05 1.645246785e+05 1.64 1.368010760e+05 1.368010760e+05 1.66 1.139910694e+05 1.139910694e+05 1.68 9.518107500e+04 9.518107500e+04 1.70 7.963539062e+04 7.963539062e+04 1.72 6.675959677e+04 6.675959677e+04 1.74 5.607265217e+04 5.607265217e+04 1.76 4.718422441e+04 4.718422441e+04 1.78 3.977695041e+04 3.977695041e+04 1.80 3.359185389e+04 3.359185389e+04 1.82 2.841740284e+04 2.841740284e+04 1.84 2.408040424e+04 2.408040424e+04 1.86 2.043873866e+04 2.043873866e+04 1.88 1.737559098e+04 1.737559098e+04 1.90 1.479452118e+04 1.479452118e+04 1.92 1.261597919e+04 1.261597919e+04 1.94 1.077415886e+04 1.077415886e+04 1.96 9.214511000e+03 9.214511000e+03 1.98 7.891745966e+03 7.891745966e+03 2.00 6.768152219e+03 6.768152219e+03 2.02 5.812307476e+03 5.812307476e+03 2.04 4.997978254e+03 4.997978254e+03 2.06 4.303219143e+03 4.303219143e+03 2.08 3.709644535e+03 3.709644535e+03 2.10 3.201838882e+03 3.201838882e+03 2.12 2.766837378e+03 2.766837378e+03 2.14 2.393697463e+03 2.393697463e+03 2.16 2.073214790e+03 2.073214790e+03 2.18 1.797609563e+03 1.797609563e+03 2.20 1.560308144e+03 1.560308144e+03 2.22 1.355742909e+03 1.355742909e+03 2.24 1.179191787e+03 1.179191787e+03 2.26 1.026650166e+03 1.026650166e+03 2.28 8.947066361e+02 8.947066361e+02 2.30 7.804468858e+02 7.804468858e+02 2.32 6.813947426e+02 6.813947426e+02 2.34 5.954386002e+02 5.954386002e+02 2.36 5.207664287e+02 5.207664287e+02 2.38 4.558312183e+02 4.558312183e+02 2.40 3.993074418e+02 3.993074418e+02 2.42 3.500576613e+02 3.500576613e+02 2.44 3.071045974e+02 3.071045974e+02 2.46 2.696103675e+02 2.696103675e+02 2.48 2.368522880e+02 2.368522880e+02 2.50 2.082047130e+02 2.082047130e+02 2.52 1.831301775e+02 1.831301775e+02 2.54 1.611646186e+02 1.611646186e+02 2.56 1.419069612e+02 1.419069612e+02 2.58 1.250122932e+02 1.250122932e+02 2.60 1.101771184e+02 1.101771184e+02 2.62 9.714039636e+01 9.714039636e+01 2.64 8.567610420e+01 8.567610420e+01 2.66 7.558761397e+01 7.558761397e+01 2.68 6.670282651e+01 6.670282651e+01 2.70 5.887396005e+01 5.887396005e+01 2.72 5.197220014e+01 5.197220014e+01 2.74 4.588665816e+01 4.588665816e+01 2.76 4.051494858e+01 4.051494858e+01 2.78 3.577071079e+01 3.577071079e+01 2.80 3.157845553e+01 3.157845553e+01 2.82 2.787210897e+01 2.787210897e+01 2.84 2.459377002e+01 2.459377002e+01 2.86 2.169247444e+01 2.169247444e+01 2.88 1.912388662e+01 1.912388662e+01 2.90 1.684882378e+01 1.684882378e+01 2.92 1.483284708e+01 1.483284708e+01 2.94 1.304566347e+01 1.304566347e+01 2.96 1.146061227e+01 1.146061227e+01 2.98 1.005416819e+01 1.005416819e+01 3.00 8.805631313e+00 8.805631313e+00 3.02 7.696933776e+00 7.696933776e+00 3.04 6.711983795e+00 6.711983795e+00 3.06 5.836652733e+00 5.836652733e+00 3.08 5.058419672e+00 5.058419672e+00 3.10 4.366548684e+00 4.366548684e+00 3.12 3.751518394e+00 3.751518394e+00 3.14 3.204206090e+00 3.204206090e+00 3.16 2.717130424e+00 2.717130424e+00 3.18 2.283641644e+00 2.283641644e+00 3.20 1.897886840e+00 1.897886840e+00 3.22 1.554723412e+00 1.554723412e+00 3.24 1.249573914e+00 1.249573914e+00 3.26 9.783837359e-01 9.783837359e-01 3.28 7.375574012e-01 7.375574012e-01 3.30 5.238950799e-01 5.238950799e-01 3.32 3.345469164e-01 3.345469164e-01 3.34 1.669690420e-01 1.669690420e-01 3.36 1.887576760e-02 1.887576760e-02 3.38 -1.117612417e-01 -1.117612417e-01 3.40 -2.267822874e-01 -2.267822874e-01 3.42 -3.278415624e-01 -3.278415624e-01 3.44 -4.164782869e-01 -4.164782869e-01 3.46 -4.939096706e-01 -4.939096706e-01 3.48 -5.614306243e-01 -5.614306243e-01 3.50 -6.201448001e-01 -6.201448001e-01 3.52 -6.715220111e-01 -6.715220111e-01 3.54 -7.161688299e-01 -7.161688299e-01 3.56 -7.545468818e-01 -7.545468818e-01 3.58 -7.874198020e-01 -7.874198020e-01 3.60 -8.154693484e-01 -8.154693484e-01 3.62 -8.393012915e-01 -8.393012915e-01 3.64 -8.594531008e-01 -8.594531008e-01 3.66 -8.763993778e-01 -8.763993778e-01 3.68 -8.905574514e-01 -8.905574514e-01 3.70 -9.022134748e-01 -9.022134748e-01 3.72 -9.117270120e-01 -9.117270120e-01 3.74 -9.194323137e-01 -9.194323137e-01 3.76 -9.255648591e-01 -9.255648591e-01 3.78 -9.303267917e-01 -9.303267917e-01 3.80 -9.338907905e-01 -9.338907905e-01 3.82 -9.364036660e-01 -9.364036660e-01 3.84 -9.379896771e-01 -9.379896771e-01 3.86 -9.387535656e-01 -9.387535656e-01 3.88 -9.387833098e-01 -9.387833098e-01 3.90 -9.381502420e-01 -9.381502420e-01 3.92 -9.369187017e-01 -9.369187017e-01 3.94 -9.351401625e-01 -9.351401625e-01 3.96 -9.328576024e-01 -9.328576024e-01 3.98 -9.301070396e-01 -9.301070396e-01 4.00 -9.269172866e-01 -9.269172866e-01 4.02 -9.233107409e-01 -9.233107409e-01 4.04 -9.195458037e-01 -9.195458037e-01 4.06 -9.153908448e-01 -9.153908448e-01 4.08 -9.108330180e-01 -9.108330180e-01 4.10 -9.058961229e-01 -9.058961229e-01 4.12 -9.006010257e-01 -9.006010257e-01 4.14 -8.949661486e-01 -8.949661486e-01 4.16 -8.890078872e-01 -8.890078872e-01 4.18 -8.827409646e-01 -8.827409646e-01 4.20 -8.761787309e-01 -8.761787309e-01 4.22 -8.694925495e-01 -8.694925495e-01 4.24 -8.625495905e-01 -8.625495905e-01 4.26 -8.553063610e-01 -8.553063610e-01 4.28 -8.477797209e-01 -8.477797209e-01 4.30 -8.399850329e-01 -8.399850329e-01 4.32 -8.319363848e-01 -8.319363848e-01 4.34 -8.236467881e-01 -8.236467881e-01 4.36 -8.151283539e-01 -8.151283539e-01 4.38 -8.063924481e-01 -8.063924481e-01 4.40 -7.974498281e-01 -7.974498281e-01 4.42 -7.883107618e-01 -7.883107618e-01 4.44 -7.789849086e-01 -7.789849086e-01 4.46 -7.694740051e-01 -7.694740051e-01 4.48 -7.597965515e-01 -7.597965515e-01 4.50 -7.500088661e-01 -7.500088661e-01 4.52 -7.400799882e-01 -7.400799882e-01 4.54 -7.300003927e-01 -7.300003927e-01 4.56 -7.197807983e-01 -7.197807983e-01 4.58 -7.094316703e-01 -7.094316703e-01 4.60 -6.989632603e-01 -6.989632603e-01 4.62 -6.883855448e-01 -6.883855448e-01 4.64 -6.777076679e-01 -6.777076679e-01 4.66 -6.669403627e-01 -6.669403627e-01 4.68 -6.560932257e-01 -6.560932257e-01 4.70 -6.451757060e-01 -6.451757060e-01 4.72 -6.341970958e-01 -6.341970958e-01 4.74 -6.231665157e-01 -6.231665157e-01 4.76 -6.120924849e-01 -6.120924849e-01 4.78 -6.009835200e-01 -6.009835200e-01 4.80 -5.898488287e-01 -5.898488287e-01 4.82 -5.786966030e-01 -5.786966030e-01 4.84 -5.675347385e-01 -5.675347385e-01 4.86 -5.563633084e-01 -5.563633084e-01 4.88 -5.451940281e-01 -5.451940281e-01 4.90 -5.340382724e-01 -5.340382724e-01 4.92 -5.229023312e-01 -5.229023312e-01 4.94 -5.118159228e-01 -5.118159228e-01 4.96 -5.007696016e-01 -5.007696016e-01 4.98 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