# 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 = FLiRb2 # 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 1.559206007e+05 1.559206007e+05 1.26 1.249912791e+05 1.249912791e+05 1.28 1.005404227e+05 1.005404227e+05 1.30 8.114079022e+04 8.114079022e+04 1.32 6.569537461e+04 6.569537461e+04 1.34 5.335591591e+04 5.335591591e+04 1.36 4.346588437e+04 4.346588437e+04 1.38 3.551388224e+04 3.551388224e+04 1.40 2.909994567e+04 2.909994567e+04 1.42 2.391124392e+04 2.391124392e+04 1.44 1.970148436e+04 1.970148436e+04 1.46 1.627604827e+04 1.627604827e+04 1.48 1.348126443e+04 1.348126443e+04 1.50 1.119499662e+04 1.119499662e+04 1.52 9.319769974e+03 9.319769974e+03 1.54 7.777577183e+03 7.777577183e+03 1.56 6.506297619e+03 6.506297619e+03 1.58 5.455762630e+03 5.455762630e+03 1.60 4.585587846e+03 4.585587846e+03 1.62 3.863115776e+03 3.863115776e+03 1.64 3.261907101e+03 3.261907101e+03 1.66 2.760512208e+03 2.760512208e+03 1.68 2.341450587e+03 2.341450587e+03 1.70 1.990445760e+03 1.990445760e+03 1.72 1.695789771e+03 1.695789771e+03 1.74 1.447852087e+03 1.447852087e+03 1.76 1.238890201e+03 1.238890201e+03 1.78 1.062416543e+03 1.062416543e+03 1.80 9.130795409e+02 9.130795409e+02 1.82 7.864494811e+02 7.864494811e+02 1.84 6.788564031e+02 6.788564031e+02 1.86 5.872268620e+02 5.872268620e+02 1.88 5.090659705e+02 5.090659705e+02 1.90 4.422760409e+02 4.422760409e+02 1.92 3.850911415e+02 3.850911415e+02 1.94 3.360348381e+02 3.360348381e+02 1.96 2.938699884e+02 2.938699884e+02 1.98 2.575575716e+02 2.575575716e+02 2.00 2.262258232e+02 2.262258232e+02 2.02 1.991309567e+02 1.991309567e+02 2.04 1.756560829e+02 1.756560829e+02 2.06 1.552844697e+02 1.552844697e+02 2.08 1.375687610e+02 1.375687610e+02 2.10 1.221339949e+02 1.221339949e+02 2.12 1.086549253e+02 1.086549253e+02 2.14 9.686380252e+01 9.686380252e+01 2.16 8.652993345e+01 8.652993345e+01 2.18 7.745510374e+01 7.745510374e+01 2.20 6.946935629e+01 6.946935629e+01 2.22 6.242732284e+01 6.242732284e+01 2.24 5.619481029e+01 5.619481029e+01 2.26 5.067116315e+01 5.067116315e+01 2.28 4.577093134e+01 4.577093134e+01 2.30 4.141448368e+01 4.141448368e+01 2.32 3.753316045e+01 3.753316045e+01 2.34 3.406779338e+01 3.406779338e+01 2.36 3.096726044e+01 3.096726044e+01 2.38 2.818733196e+01 2.818733196e+01 2.40 2.568975680e+01 2.568975680e+01 2.42 2.344137182e+01 2.344137182e+01 2.44 2.141338133e+01 2.141338133e+01 2.46 1.958074158e+01 1.958074158e+01 2.48 1.792097171e+01 1.792097171e+01 2.50 1.641582171e+01 1.641582171e+01 2.52 1.504867236e+01 1.504867236e+01 2.54 1.380410343e+01 1.380410343e+01 2.56 1.266677972e+01 1.266677972e+01 2.58 1.162947095e+01 1.162947095e+01 2.60 1.068196684e+01 1.068196684e+01 2.62 9.815362566e+00 9.815362566e+00 2.64 9.021992965e+00 9.021992965e+00 2.66 8.294804190e+00 8.294804190e+00 2.68 7.627211631e+00 7.627211631e+00 2.70 7.014105370e+00 7.014105370e+00 2.72 6.450333403e+00 6.450333403e+00 2.74 5.931219308e+00 5.931219308e+00 2.76 5.453014198e+00 5.453014198e+00 2.78 5.012094618e+00 5.012094618e+00 2.80 4.605165017e+00 4.605165017e+00 2.82 4.229246534e+00 4.229246534e+00 2.84 3.881579158e+00 3.881579158e+00 2.86 3.559500388e+00 3.559500388e+00 2.88 3.261207939e+00 3.261207939e+00 2.90 2.984658181e+00 2.984658181e+00 2.92 2.728009971e+00 2.728009971e+00 2.94 2.489594333e+00 2.489594333e+00 2.96 2.267898076e+00 2.267898076e+00 2.98 2.061549282e+00 2.061549282e+00 3.00 1.869304385e+00 1.869304385e+00 3.02 1.690039170e+00 1.690039170e+00 3.04 1.521948202e+00 1.521948202e+00 3.06 1.364883162e+00 1.364883162e+00 3.08 1.218166337e+00 1.218166337e+00 3.10 1.081020839e+00 1.081020839e+00 3.12 9.527460792e-01 9.527460792e-01 3.14 8.327143974e-01 8.327143974e-01 3.16 7.203529142e-01 7.203529142e-01 3.18 6.151068410e-01 6.151068410e-01 3.20 5.165138903e-01 5.165138903e-01 3.22 4.242142556e-01 4.242142556e-01 3.24 3.378032911e-01 3.378032911e-01 3.26 2.568769622e-01 2.568769622e-01 3.28 1.812176325e-01 1.812176325e-01 3.30 1.105328824e-01 1.105328824e-01 3.32 4.455444984e-02 4.455444984e-02 3.34 -1.696524869e-02 -1.696524869e-02 3.36 -7.425623280e-02 -7.425623280e-02 3.38 -1.275337140e-01 -1.275337140e-01 3.40 -1.770005000e-01 -1.770005000e-01 3.42 -2.228490593e-01 -2.228490593e-01 3.44 -2.652632598e-01 -2.652632598e-01 3.46 -3.044198001e-01 -3.044198001e-01 3.48 -3.404893523e-01 -3.404893523e-01 3.50 -3.737929211e-01 -3.737929211e-01 3.52 -4.045141680e-01 -4.045141680e-01 3.54 -4.325541637e-01 -4.325541637e-01 3.56 -4.580803238e-01 -4.580803238e-01 3.58 -4.812540405e-01 -4.812540405e-01 3.60 -5.022309140e-01 -5.022309140e-01 3.62 -5.211608594e-01 -5.211608594e-01 3.64 -5.381881135e-01 -5.381881135e-01 3.66 -5.534511635e-01 -5.534511635e-01 3.68 -5.671754595e-01 -5.671754595e-01 3.70 -5.795102784e-01 -5.795102784e-01 3.72 -5.904944787e-01 -5.904944787e-01 3.74 -6.001733209e-01 -6.001733209e-01 3.76 -6.086404964e-01 -6.086404964e-01 3.78 -6.160054915e-01 -6.160054915e-01 3.80 -6.223696428e-01 -6.223696428e-01 3.82 -6.278262675e-01 -6.278262675e-01 3.84 -6.324608299e-01 -6.324608299e-01 3.86 -6.363511480e-01 -6.363511480e-01 3.88 -6.395676379e-01 -6.395676379e-01 3.90 -6.421803113e-01 -6.421803113e-01 3.92 -6.442748592e-01 -6.442748592e-01 3.94 -6.458592025e-01 -6.458592025e-01 3.96 -6.469779503e-01 -6.469779503e-01 3.98 -6.477093129e-01 -6.477093129e-01 4.00 -6.481202519e-01 -6.481202519e-01 4.02 -6.481499413e-01 -6.481499413e-01 4.04 -6.478246438e-01 -6.478246438e-01 4.06 -6.471661975e-01 -6.471661975e-01 4.08 -6.461935168e-01 -6.461935168e-01 4.10 -6.449217649e-01 -6.449217649e-01 4.12 -6.433632505e-01 -6.433632505e-01 4.14 -6.415278287e-01 -6.415278287e-01 4.16 -6.394232774e-01 -6.394232774e-01 4.18 -6.370556452e-01 -6.370556452e-01 4.20 -6.344295711e-01 -6.344295711e-01 4.22 -6.315485725e-01 -6.315485725e-01 4.24 -6.284153029e-01 -6.284153029e-01 4.26 -6.250317787e-01 -6.250317787e-01 4.28 -6.213995768e-01 -6.213995768e-01 4.30 -6.175200029e-01 -6.175200029e-01 4.32 -6.133939263e-01 -6.133939263e-01 4.34 -6.090228071e-01 -6.090228071e-01 4.36 -6.044079582e-01 -6.044079582e-01 4.38 -5.995507878e-01 -5.995507878e-01 4.40 -5.944529248e-01 -5.944529248e-01 4.42 -5.891162635e-01 -5.891162635e-01 4.44 -5.835429959e-01 -5.835429959e-01 4.46 -5.777356348e-01 -5.777356348e-01 4.48 -5.716970278e-01 -5.716970278e-01 4.50 -5.655248191e-01 -5.655248191e-01 4.52 -5.591426378e-01 -5.591426378e-01 4.54 -5.525174487e-01 -5.525174487e-01 4.56 -5.456571091e-01 -5.456571091e-01 4.58 -5.385693322e-01 -5.385693322e-01 4.60 -5.312617403e-01 -5.312617403e-01 4.62 -5.237419163e-01 -5.237419163e-01 4.64 -5.160174511e-01 -5.160174511e-01 4.66 -5.080959897e-01 -5.080959897e-01 4.68 -4.999852736e-01 -4.999852736e-01 4.70 -4.916931801e-01 -4.916931801e-01 4.72 -4.832287592e-01 -4.832287592e-01 4.74 -4.745991676e-01 -4.745991676e-01 4.76 -4.658127685e-01 -4.658127685e-01 4.78 -4.568783413e-01 -4.568783413e-01 4.80 -4.478049407e-01 -4.478049407e-01 4.82 -4.386019135e-01 -4.386019135e-01 4.84 -4.292789109e-01 -4.292789109e-01 4.86 -4.198458954e-01 -4.198458954e-01 4.88 -4.103275501e-01 -4.103275501e-01 4.90 -4.007709096e-01 -4.007709096e-01 4.92 -3.911257553e-01 -3.911257553e-01 4.94 -3.814045536e-01 -3.814045536e-01 4.96 -3.716196858e-01 -3.716196858e-01 4.98 -3.617840785e-01 -3.617840785e-01 5.00 -3.519106405e-01 -3.519106405e-01 5.02 -3.420123084e-01 -3.420123084e-01 5.04 -3.321020898e-01 -3.321020898e-01 5.06 -3.221930351e-01 -3.221930351e-01 5.08 -3.122982041e-01 -3.122982041e-01 5.10 -3.024306304e-01 -3.024306304e-01 5.12 -2.926032816e-01 -2.926032816e-01 5.14 -2.828290169e-01 -2.828290169e-01 5.16 -2.731205433e-01 -2.731205433e-01 5.18 -2.634903697e-01 -2.634903697e-01 5.20 -2.539507604e-01 -2.539507604e-01 5.22 -2.445136879e-01 -2.445136879e-01 5.24 -2.351907862e-01 -2.351907862e-01 5.26 -2.259933049e-01 -2.259933049e-01 5.28 -2.169320644e-01 -2.169320644e-01 5.30 -2.080174131e-01 -2.080174131e-01 5.32 -1.992591871e-01 -1.992591871e-01 5.34 -1.906666722e-01 -1.906666722e-01 5.36 -1.822485697e-01 -1.822485697e-01 5.38 -1.740129651e-01 -1.740129651e-01 5.40 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