# 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 = Br2FNa # 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 1.477262787e+03 1.477262787e+03 1.26 1.306994485e+03 1.306994485e+03 1.28 1.159822630e+03 1.159822630e+03 1.30 1.031957098e+03 1.031957098e+03 1.32 9.208006654e+02 9.208006654e+02 1.34 8.237088693e+02 8.237088693e+02 1.36 7.387899472e+02 7.387899472e+02 1.38 6.642617746e+02 6.642617746e+02 1.40 5.985825293e+02 5.985825293e+02 1.42 5.407317230e+02 5.407317230e+02 1.44 4.894954408e+02 4.894954408e+02 1.46 4.439824636e+02 4.439824636e+02 1.48 4.035597480e+02 4.035597480e+02 1.50 3.675012375e+02 3.675012375e+02 1.52 3.352533022e+02 3.352533022e+02 1.54 3.063987441e+02 3.063987441e+02 1.56 2.805302314e+02 2.805302314e+02 1.58 2.572300527e+02 2.572300527e+02 1.60 2.362083102e+02 2.362083102e+02 1.62 2.172302924e+02 2.172302924e+02 1.64 2.000675347e+02 2.000675347e+02 1.66 1.844829849e+02 1.844829849e+02 1.68 1.703059858e+02 1.703059858e+02 1.70 1.573895867e+02 1.573895867e+02 1.72 1.456141791e+02 1.456141791e+02 1.74 1.348511170e+02 1.348511170e+02 1.76 1.249956679e+02 1.249956679e+02 1.78 1.159598270e+02 1.159598270e+02 1.80 1.076645843e+02 1.076645843e+02 1.82 1.000457514e+02 1.000457514e+02 1.84 9.305630194e+01 9.305630194e+01 1.86 8.661005369e+01 8.661005369e+01 1.88 8.065918491e+01 8.065918491e+01 1.90 7.515860070e+01 7.515860070e+01 1.92 7.007279721e+01 7.007279721e+01 1.94 6.536690353e+01 6.536690353e+01 1.96 6.101249631e+01 6.101249631e+01 1.98 5.698345532e+01 5.698345532e+01 2.00 5.324282800e+01 5.324282800e+01 2.02 4.976849637e+01 4.976849637e+01 2.04 4.653933946e+01 4.653933946e+01 2.06 4.353426204e+01 4.353426204e+01 2.08 4.073485649e+01 4.073485649e+01 2.10 3.812592905e+01 3.812592905e+01 2.12 3.569174701e+01 3.569174701e+01 2.14 3.342000144e+01 3.342000144e+01 2.16 3.129634745e+01 3.129634745e+01 2.18 2.930866477e+01 2.930866477e+01 2.20 2.744655991e+01 2.744655991e+01 2.22 2.570029180e+01 2.570029180e+01 2.24 2.406083445e+01 2.406083445e+01 2.26 2.252056710e+01 2.252056710e+01 2.28 2.107223219e+01 2.107223219e+01 2.30 1.970943230e+01 1.970943230e+01 2.32 1.842650068e+01 1.842650068e+01 2.34 1.721825910e+01 1.721825910e+01 2.36 1.608012208e+01 1.608012208e+01 2.38 1.501017133e+01 1.501017133e+01 2.40 1.400147678e+01 1.400147678e+01 2.42 1.305056590e+01 1.305056590e+01 2.44 1.215382530e+01 1.215382530e+01 2.46 1.130883067e+01 1.130883067e+01 2.48 1.051317933e+01 1.051317933e+01 2.50 9.764283313e+00 9.764283313e+00 2.52 9.059720612e+00 9.059720612e+00 2.54 8.397189112e+00 8.397189112e+00 2.56 7.774408482e+00 7.774408482e+00 2.58 7.188890862e+00 7.188890862e+00 2.60 6.639412180e+00 6.639412180e+00 2.62 6.123924556e+00 6.123924556e+00 2.64 5.640692229e+00 5.640692229e+00 2.66 5.187824780e+00 5.187824780e+00 2.68 4.762991504e+00 4.762991504e+00 2.70 4.365386792e+00 4.365386792e+00 2.72 3.992013547e+00 3.992013547e+00 2.74 3.642763084e+00 3.642763084e+00 2.76 3.316112079e+00 3.316112079e+00 2.78 3.010557637e+00 3.010557637e+00 2.80 2.724692565e+00 2.724692565e+00 2.82 2.457171622e+00 2.457171622e+00 2.84 2.206799758e+00 2.206799758e+00 2.86 1.972411839e+00 1.972411839e+00 2.88 1.752905790e+00 1.752905790e+00 2.90 1.547282382e+00 1.547282382e+00 2.92 1.354610675e+00 1.354610675e+00 2.94 1.174028011e+00 1.174028011e+00 2.96 1.004746465e+00 1.004746465e+00 2.98 8.459862546e-01 8.459862546e-01 3.00 6.970651677e-01 6.970651677e-01 3.02 5.575114337e-01 5.575114337e-01 3.04 4.267625909e-01 4.267625909e-01 3.06 3.043153356e-01 3.043153356e-01 3.08 1.897195344e-01 1.897195344e-01 3.10 8.256689940e-02 8.256689940e-02 3.12 -1.751699893e-02 -1.751699893e-02 3.14 -1.108903584e-01 -1.108903584e-01 3.16 -1.978446554e-01 -1.978446554e-01 3.18 -2.786737900e-01 -2.786737900e-01 3.20 -3.536542358e-01 -3.536542358e-01 3.22 -4.229804733e-01 -4.229804733e-01 3.24 -4.869796808e-01 -4.869796808e-01 3.26 -5.459028046e-01 -5.459028046e-01 3.28 -5.999845501e-01 -5.999845501e-01 3.30 -6.494552082e-01 -6.494552082e-01 3.32 -6.945416362e-01 -6.945416362e-01 3.34 -7.354726103e-01 -7.354726103e-01 3.36 -7.724715118e-01 -7.724715118e-01 3.38 -8.062172691e-01 -8.062172691e-01 3.40 -8.363896345e-01 -8.363896345e-01 3.42 -8.631626790e-01 -8.631626790e-01 3.44 -8.868253851e-01 -8.868253851e-01 3.46 -9.076309387e-01 -9.076309387e-01 3.48 -9.256599258e-01 -9.256599258e-01 3.50 -9.411234990e-01 -9.411234990e-01 3.52 -9.542217150e-01 -9.542217150e-01 3.54 -9.651434773e-01 -9.651434773e-01 3.56 -9.740664971e-01 -9.740664971e-01 3.58 -9.811572900e-01 -9.811572900e-01 3.60 -9.865712230e-01 -9.865712230e-01 3.62 -9.904526245e-01 -9.904526245e-01 3.64 -9.929349637e-01 -9.929349637e-01 3.66 -9.941411069e-01 -9.941411069e-01 3.68 -9.941852287e-01 -9.941852287e-01 3.70 -9.932959001e-01 -9.932959001e-01 3.72 -9.914119912e-01 -9.914119912e-01 3.74 -9.886227730e-01 -9.886227730e-01 3.76 -9.850083624e-01 -9.850083624e-01 3.78 -9.806406599e-01 -9.806406599e-01 3.80 -9.755840608e-01 -9.755840608e-01 3.82 -9.698961749e-01 -9.698961749e-01 3.84 -9.636285399e-01 -9.636285399e-01 3.86 -9.568273162e-01 -9.568273162e-01 3.88 -9.495332399e-01 -9.495332399e-01 3.90 -9.418094033e-01 -9.418094033e-01 3.92 -9.338033093e-01 -9.338033093e-01 3.94 -9.253835516e-01 -9.253835516e-01 3.96 -9.165924519e-01 -9.165924519e-01 3.98 -9.074937469e-01 -9.074937469e-01 4.00 -8.980559872e-01 -8.980559872e-01 4.02 -8.883057589e-01 -8.883057589e-01 4.04 -8.782678733e-01 -8.782678733e-01 4.06 -8.679655815e-01 -8.679655815e-01 4.08 -8.574207413e-01 -8.574207413e-01 4.10 -8.466539421e-01 -8.466539421e-01 4.12 -8.356845947e-01 -8.356845947e-01 4.14 -8.245309921e-01 -8.245309921e-01 4.16 -8.132103477e-01 -8.132103477e-01 4.18 -8.017388178e-01 -8.017388178e-01 4.20 -7.901315127e-01 -7.901315127e-01 4.22 -7.785596345e-01 -7.785596345e-01 4.24 -7.668931270e-01 -7.668931270e-01 4.26 -7.550913574e-01 -7.550913574e-01 4.28 -7.431721291e-01 -7.431721291e-01 4.30 -7.311512281e-01 -7.311512281e-01 4.32 -7.190425649e-01 -7.190425649e-01 4.34 -7.068583520e-01 -7.068583520e-01 4.36 -6.946092335e-01 -6.946092335e-01 4.38 -6.823044446e-01 -6.823044446e-01 4.40 -6.699519684e-01 -6.699519684e-01 4.42 -6.575586894e-01 -6.575586894e-01 4.44 -6.451305449e-01 -6.451305449e-01 4.46 -6.326726732e-01 -6.326726732e-01 4.48 -6.201895581e-01 -6.201895581e-01 4.50 -6.076851685e-01 -6.076851685e-01 4.52 -5.951630913e-01 -5.951630913e-01 4.54 -5.826266570e-01 -5.826266570e-01 4.56 -5.700783476e-01 -5.700783476e-01 4.58 -5.575221379e-01 -5.575221379e-01 4.60 -5.449612759e-01 -5.449612759e-01 4.62 -5.323991593e-01 -5.323991593e-01 4.64 -5.198394333e-01 -5.198394333e-01 4.66 -5.072860589e-01 -5.072860589e-01 4.68 -4.947433722e-01 -4.947433722e-01 4.70 -4.822161305e-01 -4.822161305e-01 4.72 -4.697095490e-01 -4.697095490e-01 4.74 -4.572293242e-01 -4.572293242e-01 4.76 -4.447813945e-01 -4.447813945e-01 4.78 -4.323723297e-01 -4.323723297e-01 4.80 -4.200097666e-01 -4.200097666e-01 4.82 -4.077013531e-01 -4.077013531e-01 4.84 -3.954551858e-01 -3.954551858e-01 4.86 -3.832797766e-01 -3.832797766e-01 4.88 -3.711840113e-01 -3.711840113e-01 4.90 -3.591771019e-01 -3.591771019e-01 4.92 -3.472685344e-01 -3.472685344e-01 4.94 -3.354680108e-01 -3.354680108e-01 4.96 -3.237853887e-01 -3.237853887e-01 4.98 -3.122306653e-01 -3.122306653e-01 5.00 -3.008137661e-01 -3.008137661e-01 5.02 -2.895446229e-01 -2.895446229e-01 5.04 -2.784330746e-01 -2.784330746e-01 5.06 -2.674887930e-01 -2.674887930e-01 5.08 -2.567212212e-01 -2.567212212e-01 5.10 -2.461395134e-01 -2.461395134e-01 5.12 -2.357524793e-01 -2.357524793e-01 5.14 -2.255685313e-01 -2.255685313e-01 5.16 -2.155956775e-01 -2.155956775e-01 5.18 -2.061152712e-01 -2.061152712e-01 5.20 -1.968757114e-01 -1.968757114e-01 5.22 -1.878353553e-01 -1.878353553e-01 5.24 -1.790029719e-01 -1.790029719e-01 5.26 -1.703864893e-01 -1.703864893e-01 5.28 -1.619929879e-01 -1.619929879e-01 5.30 -1.538286986e-01 -1.538286986e-01 5.32 -1.458990056e-01 -1.458990056e-01 5.34 -1.382084535e-01 -1.382084535e-01 5.36 -1.307607591e-01 -1.307607591e-01 5.38 -1.235588260e-01 -1.235588260e-01 5.40 -1.166047637e-01 -1.166047637e-01 5.42 -1.098997494e-01 -1.098997494e-01 5.44 -1.034445526e-01 -1.034445526e-01 5.46 -9.723904825e-02 -9.723904825e-02 5.48 -9.128241676e-02 -9.128241676e-02 5.50 -8.557318168e-02 -8.557318168e-02 5.52 -8.010924328e-02 -8.010924328e-02 5.54 -7.488791375e-02 -7.488791375e-02 5.56 -6.990595364e-02 -6.990595364e-02 5.58 -6.515960915e-02 -6.515960915e-02 5.60 -6.064465016e-02 -6.064465016e-02 5.62 -5.635640869e-02 -5.635640869e-02 5.64 -5.228981754e-02 -5.228981754e-02 5.66 -4.843944911e-02 -4.843944911e-02 5.68 -4.479955389e-02 -4.479955389e-02 5.70 -4.136409873e-02 -4.136409873e-02 5.72 -3.812680453e-02 -3.812680453e-02 5.74 -3.508118333e-02 -3.508118333e-02 5.76 -3.222057447e-02 -3.222057447e-02 5.78 -2.953817984e-02 -2.953817984e-02 5.80 -2.702709808e-02 -2.702709808e-02 5.82 -2.468035741e-02 -2.468035741e-02 5.84 -2.249094723e-02 -2.249094723e-02 5.86 -2.045184825e-02 -2.045184825e-02 5.88 -1.855606099e-02 -1.855606099e-02 5.90 -1.679663273e-02 -1.679663273e-02 5.92 -1.516668272e-02 -1.516668272e-02 5.94 -1.365942558e-02 -1.365942558e-02 5.96 -1.231912130e-02 -1.231912130e-02 5.98 -1.110564698e-02 -1.110564698e-02 6.00 -9.984413570e-03 -9.984413570e-03