# 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 = Li2NaRb # 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 5.760571471e+02 5.760571471e+02 1.22 nan nan 1.24 5.080199161e+02 5.080199161e+02 1.26 4.774372370e+02 4.774372370e+02 1.28 4.489049967e+02 4.489049967e+02 1.30 4.222663778e+02 4.222663778e+02 1.32 3.973775648e+02 3.973775648e+02 1.34 3.741069306e+02 3.741069306e+02 1.36 3.523343119e+02 3.523343119e+02 1.38 3.319515651e+02 3.319515651e+02 1.40 3.128581333e+02 3.128581333e+02 1.42 2.949584596e+02 2.949584596e+02 1.44 2.781706388e+02 2.781706388e+02 1.46 2.624175474e+02 2.624175474e+02 1.48 2.476275592e+02 2.476275592e+02 1.50 2.337349377e+02 2.337349377e+02 1.52 2.206760431e+02 2.206760431e+02 1.54 2.083960524e+02 2.083960524e+02 1.56 1.968451281e+02 1.968451281e+02 1.58 1.859743278e+02 1.859743278e+02 1.60 1.757377466e+02 1.757377466e+02 1.62 1.660948854e+02 1.660948854e+02 1.64 1.570057671e+02 1.570057671e+02 1.66 1.484358293e+02 1.484358293e+02 1.68 1.403512738e+02 1.403512738e+02 1.70 1.327228854e+02 1.327228854e+02 1.72 1.255216208e+02 1.255216208e+02 1.74 1.187213925e+02 1.187213925e+02 1.76 1.122967590e+02 1.122967590e+02 1.78 1.062249455e+02 1.062249455e+02 1.80 1.004856445e+02 1.004856445e+02 1.82 9.505892056e+01 9.505892056e+01 1.84 8.992646839e+01 8.992646839e+01 1.86 8.507116812e+01 8.507116812e+01 1.88 8.047787370e+01 8.047787370e+01 1.90 7.613182377e+01 7.613182377e+01 1.92 7.201897817e+01 7.201897817e+01 1.94 6.812621779e+01 6.812621779e+01 1.96 6.444109021e+01 6.444109021e+01 1.98 6.095123400e+01 6.095123400e+01 2.00 5.764679446e+01 5.764679446e+01 2.02 5.451754962e+01 5.451754962e+01 2.04 5.155424610e+01 5.155424610e+01 2.06 4.874767723e+01 4.874767723e+01 2.08 4.608908318e+01 4.608908318e+01 2.10 4.356966828e+01 4.356966828e+01 2.12 4.118223676e+01 4.118223676e+01 2.14 3.891955850e+01 3.891955850e+01 2.16 3.677415629e+01 3.677415629e+01 2.18 3.474028124e+01 3.474028124e+01 2.20 3.281176006e+01 3.281176006e+01 2.22 3.098282273e+01 3.098282273e+01 2.24 2.924765233e+01 2.924765233e+01 2.26 2.760141468e+01 2.760141468e+01 2.28 2.603990982e+01 2.603990982e+01 2.30 2.455857385e+01 2.455857385e+01 2.32 2.315346773e+01 2.315346773e+01 2.34 2.182080080e+01 2.182080080e+01 2.36 2.055646732e+01 2.055646732e+01 2.38 1.935773014e+01 1.935773014e+01 2.40 1.822150336e+01 1.822150336e+01 2.42 1.714479075e+01 1.714479075e+01 2.44 1.612476038e+01 1.612476038e+01 2.46 1.515872290e+01 1.515872290e+01 2.48 1.424411276e+01 1.424411276e+01 2.50 1.337813259e+01 1.337813259e+01 2.52 1.255875140e+01 1.255875140e+01 2.54 1.178381180e+01 1.178381180e+01 2.56 1.105109095e+01 1.105109095e+01 2.58 1.035844541e+01 1.035844541e+01 2.60 9.703692725e+00 9.703692725e+00 2.62 9.084892966e+00 9.084892966e+00 2.64 8.500110434e+00 8.500110434e+00 2.66 7.947565455e+00 7.947565455e+00 2.68 7.424957135e+00 7.424957135e+00 2.70 6.931168987e+00 6.931168987e+00 2.72 6.464721048e+00 6.464721048e+00 2.74 6.023993579e+00 6.023993579e+00 2.76 5.607453854e+00 5.607453854e+00 2.78 5.213654101e+00 5.213654101e+00 2.80 4.841224102e+00 4.841224102e+00 2.82 4.488851228e+00 4.488851228e+00 2.84 4.155374585e+00 4.155374585e+00 2.86 3.839662492e+00 3.839662492e+00 2.88 3.540657441e+00 3.540657441e+00 2.90 3.257373365e+00 3.257373365e+00 2.92 2.988892724e+00 2.988892724e+00 2.94 2.734363443e+00 2.734363443e+00 2.96 2.492995673e+00 2.492995673e+00 2.98 2.264058433e+00 2.264058433e+00 3.00 2.046876124e+00 2.046876124e+00 3.02 1.840824973e+00 1.840824973e+00 3.04 1.645202102e+00 1.645202102e+00 3.06 1.459601231e+00 1.459601231e+00 3.08 1.283566976e+00 1.283566976e+00 3.10 1.116640624e+00 1.116640624e+00 3.12 9.583984826e-01 9.583984826e-01 3.14 8.084484162e-01 8.084484162e-01 3.16 6.664265634e-01 6.664265634e-01 3.18 5.319749484e-01 5.319749484e-01 3.20 4.047777502e-01 4.047777502e-01 3.22 2.845676466e-01 2.845676466e-01 3.24 1.710627296e-01 1.710627296e-01 3.26 6.399659222e-02 6.399659222e-02 3.28 -3.713155179e-02 -3.713155179e-02 3.30 -1.323656882e-01 -1.323656882e-01 3.32 -2.218154272e-01 -2.218154272e-01 3.34 -3.057160857e-01 -3.057160857e-01 3.36 -3.842931763e-01 -3.842931763e-01 3.38 -4.577636116e-01 -4.577636116e-01 3.40 -5.263367169e-01 -5.263367169e-01 3.42 -5.902150681e-01 -5.902150681e-01 3.44 -6.495951720e-01 -6.495951720e-01 3.46 -7.047379999e-01 -7.047379999e-01 3.48 -7.557723003e-01 -7.557723003e-01 3.50 -8.030012334e-01 -8.030012334e-01 3.52 -8.466283351e-01 -8.466283351e-01 3.54 -8.865724492e-01 -8.865724492e-01 3.56 -9.230183406e-01 -9.230183406e-01 3.58 -9.561436627e-01 -9.561436627e-01 3.60 -9.861192969e-01 -9.861192969e-01 3.62 -1.013109634e+00 -1.013109634e+00 3.64 -1.037272801e+00 -1.037272801e+00 3.66 -1.058760846e+00 -1.058760846e+00 3.68 -1.077719880e+00 -1.077719880e+00 3.70 -1.094290193e+00 -1.094290193e+00 3.72 -1.108767525e+00 -1.108767525e+00 3.74 -1.121127343e+00 -1.121127343e+00 3.76 -1.131451083e+00 -1.131451083e+00 3.78 -1.139861929e+00 -1.139861929e+00 3.80 -1.146476871e+00 -1.146476871e+00 3.82 -1.151406862e+00 -1.151406862e+00 3.84 -1.154756961e+00 -1.154756961e+00 3.86 -1.156626502e+00 -1.156626502e+00 3.88 -1.157109262e+00 -1.157109262e+00 3.90 -1.156293641e+00 -1.156293641e+00 3.92 -1.154262855e+00 -1.154262855e+00 3.94 -1.151095142e+00 -1.151095142e+00 3.96 -1.146875287e+00 -1.146875287e+00 3.98 -1.141707339e+00 -1.141707339e+00 4.00 -1.135597909e+00 -1.135597909e+00 4.02 -1.128609328e+00 -1.128609328e+00 4.04 -1.120799836e+00 -1.120799836e+00 4.06 -1.112223839e+00 -1.112223839e+00 4.08 -1.102932176e+00 -1.102932176e+00 4.10 -1.092972371e+00 -1.092972371e+00 4.12 -1.082388881e+00 -1.082388881e+00 4.14 -1.071223338e+00 -1.071223338e+00 4.16 -1.059514778e+00 -1.059514778e+00 4.18 -1.047299860e+00 -1.047299860e+00 4.20 -1.034613069e+00 -1.034613069e+00 4.22 -1.021486911e+00 -1.021486911e+00 4.24 -1.007952096e+00 -1.007952096e+00 4.26 -9.940376968e-01 -9.940376968e-01 4.28 -9.797713096e-01 -9.797713096e-01 4.30 -9.651791905e-01 -9.651791905e-01 4.32 -9.502863849e-01 -9.502863849e-01 4.34 -9.351168434e-01 -9.351168434e-01 4.36 -9.196935277e-01 -9.196935277e-01 4.38 -9.040385054e-01 -9.040385054e-01 4.40 -8.881730353e-01 -8.881730353e-01 4.42 -8.721176446e-01 -8.721176446e-01 4.44 -8.558921973e-01 -8.558921973e-01 4.46 -8.395159556e-01 -8.395159556e-01 4.48 -8.230076340e-01 -8.230076340e-01 4.50 -8.064326741e-01 -8.064326741e-01 4.52 -7.897688782e-01 -7.897688782e-01 4.54 -7.730151214e-01 -7.730151214e-01 4.56 -7.561901611e-01 -7.561901611e-01 4.58 -7.393121467e-01 -7.393121467e-01 4.60 -7.223986690e-01 -7.223986690e-01 4.62 -7.054668041e-01 -7.054668041e-01 4.64 -6.885331521e-01 -6.885331521e-01 4.66 -6.716138691e-01 -6.716138691e-01 4.68 -6.547246946e-01 -6.547246946e-01 4.70 -6.378809733e-01 -6.378809733e-01 4.72 -6.210976715e-01 -6.210976715e-01 4.74 -6.043893892e-01 -6.043893892e-01 4.76 -5.877703669e-01 -5.877703669e-01 4.78 -5.712544888e-01 -5.712544888e-01 4.80 -5.548552821e-01 -5.548552821e-01 4.82 -5.385859125e-01 -5.385859125e-01 4.84 -5.224591773e-01 -5.224591773e-01 4.86 -5.064874953e-01 -5.064874953e-01 4.88 -4.906828949e-01 -4.906828949e-01 4.90 -4.750570010e-01 -4.750570010e-01 4.92 -4.596210193e-01 -4.596210193e-01 4.94 -4.443857211e-01 -4.443857211e-01 4.96 -4.293614273e-01 -4.293614273e-01 4.98 -4.145579918e-01 -4.145579918e-01 5.00 -3.999847855e-01 -3.999847855e-01 5.02 -3.856506817e-01 -3.856506817e-01 5.04 -3.715640406e-01 -3.715640406e-01 5.06 -3.577326972e-01 -3.577326972e-01 5.08 -3.441639485e-01 -3.441639485e-01 5.10 -3.308645435e-01 -3.308645435e-01 5.12 -3.178406749e-01 -3.178406749e-01 5.14 -3.050979717e-01 -3.050979717e-01 5.16 -2.926414951e-01 -2.926414951e-01 5.18 -2.804757349e-01 -2.804757349e-01 5.20 -2.686046091e-01 -2.686046091e-01 5.22 -2.570314648e-01 -2.570314648e-01 5.24 -2.457645942e-01 -2.457645942e-01 5.26 -2.348673501e-01 -2.348673501e-01 5.28 -2.242646195e-01 -2.242646195e-01 5.30 -2.139586357e-01 -2.139586357e-01 5.32 -2.039509928e-01 -2.039509928e-01 5.34 -1.942426625e-01 -1.942426625e-01 5.36 -1.848340148e-01 -1.848340148e-01 5.38 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