# 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 = BrCs2Rb # 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 4.281102311e+05 4.281102311e+05 1.42 nan nan 1.44 2.944820180e+05 2.944820180e+05 1.46 2.452455373e+05 2.452455373e+05 1.48 2.047813542e+05 2.047813542e+05 1.50 1.714326919e+05 1.714326919e+05 1.52 1.438731957e+05 1.438731957e+05 1.54 1.210369979e+05 1.210369979e+05 1.56 1.020657502e+05 1.020657502e+05 1.58 8.626558914e+04 8.626558914e+04 1.60 7.307416621e+04 7.307416621e+04 1.62 6.203464775e+04 6.203464775e+04 1.64 5.277448770e+04 5.277448770e+04 1.66 4.498934777e+04 4.498934777e+04 1.68 3.842991230e+04 3.842991230e+04 1.70 3.289132200e+04 3.289132200e+04 1.72 2.820486965e+04 2.820486965e+04 1.74 2.423143884e+04 2.423143884e+04 1.76 2.085585760e+04 2.085585760e+04 1.78 1.798258839e+04 1.798258839e+04 1.80 1.553223116e+04 1.553223116e+04 1.82 1.343868288e+04 1.343868288e+04 1.84 1.164673165e+04 1.164673165e+04 1.86 1.011019342e+04 1.011019342e+04 1.88 8.790376882e+03 8.790376882e+03 1.90 7.654814448e+03 7.654814448e+03 1.92 6.676163310e+03 6.676163310e+03 1.94 5.831369649e+03 5.831369649e+03 1.96 5.100955473e+03 5.100955473e+03 1.98 4.468459464e+03 4.468459464e+03 2.00 3.919914780e+03 3.919914780e+03 2.02 3.443465109e+03 3.443465109e+03 2.04 3.029026463e+03 3.029026463e+03 2.06 2.668003583e+03 2.668003583e+03 2.08 2.353056832e+03 2.353056832e+03 2.10 2.077937509e+03 2.077937509e+03 2.12 1.837280123e+03 1.837280123e+03 2.14 1.626487331e+03 1.626487331e+03 2.16 1.441607628e+03 1.441607628e+03 2.18 1.279244242e+03 1.279244242e+03 2.20 1.136466591e+03 1.136466591e+03 2.22 1.010750532e+03 1.010750532e+03 2.24 8.999323033e+02 8.999323033e+02 2.26 8.021271861e+02 8.021271861e+02 2.28 7.157021676e+02 7.157021676e+02 2.30 6.392437155e+02 6.392437155e+02 2.32 5.715241721e+02 5.715241721e+02 2.34 5.114760947e+02 5.114760947e+02 2.36 4.581678590e+02 4.581678590e+02 2.38 4.107872081e+02 4.107872081e+02 2.40 3.686363749e+02 3.686363749e+02 2.42 3.310974511e+02 3.310974511e+02 2.44 2.976315845e+02 2.976315845e+02 2.46 2.677653185e+02 2.677653185e+02 2.48 2.410842687e+02 2.410842687e+02 2.50 2.172248429e+02 2.172248429e+02 2.52 1.958679592e+02 1.958679592e+02 2.54 1.767327724e+02 1.767327724e+02 2.56 1.595720166e+02 1.595720166e+02 2.58 1.441664212e+02 1.441664212e+02 2.60 1.303242439e+02 1.303242439e+02 2.62 1.178768054e+02 1.178768054e+02 2.64 1.066740044e+02 1.066740044e+02 2.66 9.658279741e+01 9.658279741e+01 2.68 8.748539773e+01 8.748539773e+01 2.70 7.927788074e+01 7.927788074e+01 2.72 7.186659417e+01 7.186659417e+01 2.74 6.516940737e+01 6.516940737e+01 2.76 5.911343937e+01 5.911343937e+01 2.78 5.363301209e+01 5.363301209e+01 2.80 4.866951671e+01 4.866951671e+01 2.82 4.417131849e+01 4.417131849e+01 2.84 4.009237374e+01 4.009237374e+01 2.86 3.638952845e+01 3.638952845e+01 2.88 3.302688492e+01 3.302688492e+01 2.90 2.997227274e+01 2.997227274e+01 2.92 2.719591096e+01 2.719591096e+01 2.94 2.467108836e+01 2.467108836e+01 2.96 2.237386138e+01 2.237386138e+01 2.98 2.028262356e+01 2.028262356e+01 3.00 1.837797320e+01 1.837797320e+01 3.02 1.664256798e+01 1.664256798e+01 3.04 1.506071178e+01 1.506071178e+01 3.06 1.361826207e+01 1.361826207e+01 3.08 1.230246728e+01 1.230246728e+01 3.10 1.110182216e+01 1.110182216e+01 3.12 1.000594347e+01 1.000594347e+01 3.14 9.005407060e+00 9.005407060e+00 3.16 8.091771060e+00 8.091771060e+00 3.18 7.257338290e+00 7.257338290e+00 3.20 6.495155499e+00 6.495155499e+00 3.22 5.798951625e+00 5.798951625e+00 3.24 5.163011224e+00 5.163011224e+00 3.26 4.581248642e+00 4.581248642e+00 3.28 4.049792582e+00 4.049792582e+00 3.30 3.564588929e+00 3.564588929e+00 3.32 3.121719730e+00 3.121719730e+00 3.34 2.717612031e+00 2.717612031e+00 3.36 2.349013515e+00 2.349013515e+00 3.38 2.012986428e+00 2.012986428e+00 3.40 1.706787552e+00 1.706787552e+00 3.42 1.427941004e+00 1.427941004e+00 3.44 1.174182611e+00 1.174182611e+00 3.46 9.434398677e-01 9.434398677e-01 3.48 7.338137289e-01 7.338137289e-01 3.50 5.435630394e-01 5.435630394e-01 3.52 3.710905503e-01 3.710905503e-01 3.54 2.149292740e-01 2.149292740e-01 3.56 7.355865260e-02 7.355865260e-02 3.58 -5.406275672e-02 -5.406275672e-02 3.60 -1.690690342e-01 -1.690690342e-01 3.62 -2.725451502e-01 -2.725451502e-01 3.64 -3.654018109e-01 -3.654018109e-01 3.66 -4.485281772e-01 -4.485281772e-01 3.68 -5.228083394e-01 -5.228083394e-01 3.70 -5.889289255e-01 -5.889289255e-01 3.72 -6.475583411e-01 -6.475583411e-01 3.74 -6.993297821e-01 -6.993297821e-01 3.76 -7.448240003e-01 -7.448240003e-01 3.78 -7.845734998e-01 -7.845734998e-01 3.80 -8.190664139e-01 -8.190664139e-01 3.82 -8.487480008e-01 -8.487480008e-01 3.84 -8.740851977e-01 -8.740851977e-01 3.86 -8.953906998e-01 -8.953906998e-01 3.88 -9.131834586e-01 -9.131834586e-01 3.90 -9.276203421e-01 -9.276203421e-01 3.92 -9.389426137e-01 -9.389426137e-01 3.94 -9.474203357e-01 -9.474203357e-01 3.96 -9.533008832e-01 -9.533008832e-01 3.98 -9.568109927e-01 -9.568109927e-01 4.00 -9.581586482e-01 -9.581586482e-01 4.02 -9.575348136e-01 -9.575348136e-01 4.04 -9.551150193e-01 -9.551150193e-01 4.06 -9.510608099e-01 -9.510608099e-01 4.08 -9.455210623e-01 -9.455210623e-01 4.10 -9.386323502e-01 -9.386323502e-01 4.12 -9.305206535e-01 -9.305206535e-01 4.14 -9.213058608e-01 -9.213058608e-01 4.16 -9.110969585e-01 -9.110969585e-01 4.18 -8.999951680e-01 -8.999951680e-01 4.20 -8.880946375e-01 -8.880946375e-01 4.22 -8.755626218e-01 -8.755626218e-01 4.24 -8.624088132e-01 -8.624088132e-01 4.26 -8.486824935e-01 -8.486824935e-01 4.28 -8.344583830e-01 -8.344583830e-01 4.30 -8.198060160e-01 -8.198060160e-01 4.32 -8.047901155e-01 -8.047901155e-01 4.34 -7.894709224e-01 -7.894709224e-01 4.36 -7.739044841e-01 -7.739044841e-01 4.38 -7.581429076e-01 -7.581429076e-01 4.40 -7.422345807e-01 -7.422345807e-01 4.42 -7.262243675e-01 -7.262243675e-01 4.44 -7.101537801e-01 -7.101537801e-01 4.46 -6.940611331e-01 -6.940611331e-01 4.48 -6.779816819e-01 -6.779816819e-01 4.50 -6.619949762e-01 -6.619949762e-01 4.52 -6.460905705e-01 -6.460905705e-01 4.54 -6.302768107e-01 -6.302768107e-01 4.56 -6.145797208e-01 -6.145797208e-01 4.58 -5.990225913e-01 -5.990225913e-01 4.60 -5.836261123e-01 -5.836261123e-01 4.62 -5.684085046e-01 -5.684085046e-01 4.64 -5.533856478e-01 -5.533856478e-01 4.66 -5.385745231e-01 -5.385745231e-01 4.68 -5.239823009e-01 -5.239823009e-01 4.70 -5.096194252e-01 -5.096194252e-01 4.72 -4.954937966e-01 -4.954937966e-01 4.74 -4.816116379e-01 -4.816116379e-01 4.76 -4.679751954e-01 -4.679751954e-01 4.78 -4.545865871e-01 -4.545865871e-01 4.80 -4.414521588e-01 -4.414521588e-01 4.82 -4.285726627e-01 -4.285726627e-01 4.84 -4.159478315e-01 -4.159478315e-01 4.86 -4.035765002e-01 -4.035765002e-01 4.88 -3.914567245e-01 -3.914567245e-01 4.90 -3.795858942e-01 -3.795858942e-01 4.92 -3.679608413e-01 -3.679608413e-01 4.94 -3.565779436e-01 -3.565779436e-01 4.96 -3.454330669e-01 -3.454330669e-01 4.98 -3.345220986e-01 -3.345220986e-01 5.00 -3.238406539e-01 -3.238406539e-01 5.02 -3.133841959e-01 -3.133841959e-01 5.04 -3.031481522e-01 -3.031481522e-01 5.06 -2.931279785e-01 -2.931279785e-01 5.08 -2.833204539e-01 -2.833204539e-01 5.10 -2.737366056e-01 -2.737366056e-01 5.12 -2.643531208e-01 -2.643531208e-01 5.14 -2.551663236e-01 -2.551663236e-01 5.16 -2.461794676e-01 -2.461794676e-01 5.18 -2.373892314e-01 -2.373892314e-01 5.20 -2.287838146e-01 -2.287838146e-01 5.22 -2.203608106e-01 -2.203608106e-01 5.24 -2.121180548e-01 -2.121180548e-01 5.26 -2.040536298e-01 -2.040536298e-01 5.28 -1.961658652e-01 -1.961658652e-01 5.30 -1.884533325e-01 -1.884533325e-01 5.32 -1.809148360e-01 -1.809148360e-01 5.34 -1.735494006e-01 -1.735494006e-01 5.36 -1.663562550e-01 -1.663562550e-01 5.38 -1.593348134e-01 -1.593348134e-01 5.40 -1.524846537e-01 -1.524846537e-01 5.42 -1.458221582e-01 -1.458221582e-01 5.44 -1.393332680e-01 -1.393332680e-01 5.46 -1.330111899e-01 -1.330111899e-01 5.48 -1.268565225e-01 -1.268565225e-01 5.50 -1.208698159e-01 -1.208698159e-01 5.52 -1.150515534e-01 -1.150515534e-01 5.54 -1.094021332e-01 -1.094021332e-01 5.56 -1.039218489e-01 -1.039218489e-01 5.58 -9.861087123e-02 -9.861087123e-02 5.60 -9.346922988e-02 -9.346922988e-02 5.62 -8.849679636e-02 -8.849679636e-02 5.64 -8.369326792e-02 -8.369326792e-02 5.66 -7.905815290e-02 -7.905815290e-02 5.68 -7.459075765e-02 -7.459075765e-02 5.70 -7.029017526e-02 -7.029017526e-02 5.72 -6.615527627e-02 -6.615527627e-02 5.74 -6.218470144e-02 -6.218470144e-02 5.76 -5.837685667e-02 -5.837685667e-02 5.78 -5.472991016e-02 -5.472991016e-02 5.80 -5.124179184e-02 -5.124179184e-02 5.82 -4.791019499e-02 -4.791019499e-02 5.84 -4.473258010e-02 -4.473258010e-02 5.86 -4.170618078e-02 -4.170618078e-02 5.88 -3.882801184e-02 -3.882801184e-02 5.90 -3.609487908e-02 -3.609487908e-02 5.92 -3.350339097e-02 -3.350339097e-02 5.94 -3.104997517e-02 -3.104997517e-02 5.96 -2.873088624e-02 -2.873088624e-02 5.98 -2.654222157e-02 -2.654222157e-02 6.00 -2.447994572e-02 -2.447994572e-02