# 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 = BrCl2Li # 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 4.100746418e+04 4.100746418e+04 1.22 nan nan 1.24 nan 2.579752259e+04 1.26 2.058120223e+04 2.058120223e+04 1.28 1.648180502e+04 1.648180502e+04 1.30 1.324802843e+04 1.324802843e+04 1.32 1.068775476e+04 1.068775476e+04 1.34 8.653399976e+03 8.653399976e+03 1.36 7.031375524e+03 7.031375524e+03 1.38 5.733741350e+03 5.733741350e+03 1.40 4.692140985e+03 4.692140985e+03 1.42 3.853308931e+03 3.853308931e+03 1.44 3.175697335e+03 3.175697335e+03 1.46 2.626613434e+03 2.626613434e+03 1.48 2.180292097e+03 2.180292097e+03 1.50 1.816401780e+03 1.816401780e+03 1.52 1.518863886e+03 1.518863886e+03 1.54 1.274855456e+03 1.274855456e+03 1.56 1.074165353e+03 1.074165353e+03 1.58 9.085447195e+02 9.085447195e+02 1.60 7.715184949e+02 7.715184949e+02 1.62 6.578208417e+02 6.578208417e+02 1.64 5.632020482e+02 5.632020482e+02 1.66 4.842213769e+02 4.842213769e+02 1.68 4.180907153e+02 4.180907153e+02 1.70 3.625291710e+02 3.625291710e+02 1.72 3.157115653e+02 3.157115653e+02 1.74 2.761349681e+02 2.761349681e+02 1.76 2.425666625e+02 2.425666625e+02 1.78 2.139965740e+02 2.139965740e+02 1.80 1.895926057e+02 1.895926057e+02 1.82 1.686824371e+02 1.686824371e+02 1.84 1.507042143e+02 1.507042143e+02 1.86 1.351908957e+02 1.351908957e+02 1.88 1.217596261e+02 1.217596261e+02 1.90 1.100872953e+02 1.100872953e+02 1.92 9.990514281e+01 9.990514281e+01 1.94 9.099149644e+01 9.099149644e+01 1.96 8.315498766e+01 8.315498766e+01 1.98 7.624082632e+01 7.624082632e+01 2.00 7.011720922e+01 7.011720922e+01 2.02 6.467263350e+01 6.467263350e+01 2.04 5.981126457e+01 5.981126457e+01 2.06 5.545416219e+01 5.545416219e+01 2.08 5.153667218e+01 5.153667218e+01 2.10 4.800089980e+01 4.800089980e+01 2.12 4.479751462e+01 4.479751462e+01 2.14 4.188487613e+01 4.188487613e+01 2.16 3.922458322e+01 3.922458322e+01 2.18 3.678880319e+01 3.678880319e+01 2.20 3.455151268e+01 3.455151268e+01 2.22 3.248969999e+01 3.248969999e+01 2.24 3.058353868e+01 3.058353868e+01 2.26 2.881472986e+01 2.881472986e+01 2.28 2.717025683e+01 2.717025683e+01 2.30 2.563714765e+01 2.563714765e+01 2.32 2.420356575e+01 2.420356575e+01 2.34 2.285827081e+01 2.285827081e+01 2.36 2.159529283e+01 2.159529283e+01 2.38 2.040742538e+01 2.040742538e+01 2.40 1.928844925e+01 1.928844925e+01 2.42 1.823359514e+01 1.823359514e+01 2.44 1.723777923e+01 1.723777923e+01 2.46 1.629696015e+01 1.629696015e+01 2.48 1.540758866e+01 1.540758866e+01 2.50 1.456640629e+01 1.456640629e+01 2.52 1.377055330e+01 1.377055330e+01 2.54 1.301741253e+01 1.301741253e+01 2.56 1.230341445e+01 1.230341445e+01 2.58 1.162787569e+01 1.162787569e+01 2.60 1.098909191e+01 1.098909191e+01 2.62 1.038515186e+01 1.038515186e+01 2.64 9.814227513e+00 9.814227513e+00 2.66 9.274748268e+00 9.274748268e+00 2.68 8.764602430e+00 8.764602430e+00 2.70 8.282600098e+00 8.282600098e+00 2.72 7.827795862e+00 7.827795862e+00 2.74 7.398715057e+00 7.398715057e+00 2.76 6.993854546e+00 6.993854546e+00 2.78 6.611605249e+00 6.611605249e+00 2.80 6.251001907e+00 6.251001907e+00 2.82 5.910728294e+00 5.910728294e+00 2.84 5.589507385e+00 5.589507385e+00 2.86 5.285819679e+00 5.285819679e+00 2.88 4.998696366e+00 4.998696366e+00 2.90 4.726892440e+00 4.726892440e+00 2.92 4.469630059e+00 4.469630059e+00 2.94 4.225875370e+00 4.225875370e+00 2.96 3.994647489e+00 3.994647489e+00 2.98 3.775026326e+00 3.775026326e+00 3.00 3.566182718e+00 3.566182718e+00 3.02 3.367432997e+00 3.367432997e+00 3.04 3.178108300e+00 3.178108300e+00 3.06 2.997622299e+00 2.997622299e+00 3.08 2.825426068e+00 2.825426068e+00 3.10 2.661068172e+00 2.661068172e+00 3.12 2.504157391e+00 2.504157391e+00 3.14 2.354293616e+00 2.354293616e+00 3.16 2.211228305e+00 2.211228305e+00 3.18 2.074689377e+00 2.074689377e+00 3.20 1.944432068e+00 1.944432068e+00 3.22 1.820232467e+00 1.820232467e+00 3.24 1.701880577e+00 1.701880577e+00 3.26 1.589174137e+00 1.589174137e+00 3.28 1.481914174e+00 1.481914174e+00 3.30 1.379564743e+00 1.379564743e+00 3.32 1.282258819e+00 1.282258819e+00 3.34 1.189869438e+00 1.189869438e+00 3.36 1.102154414e+00 1.102154414e+00 3.38 1.018868654e+00 1.018868654e+00 3.40 9.397622311e-01 9.397622311e-01 3.42 8.645839432e-01 8.645839432e-01 3.44 7.930823128e-01 7.930823128e-01 3.46 7.250078494e-01 7.250078494e-01 3.48 6.601156413e-01 6.601156413e-01 3.50 5.981680771e-01 5.981680771e-01 3.52 5.384623496e-01 5.384623496e-01 3.54 4.810812254e-01 4.810812254e-01 3.56 4.261725705e-01 4.261725705e-01 3.58 3.735166039e-01 3.735166039e-01 3.60 3.229177499e-01 3.229177499e-01 3.62 2.742045732e-01 2.742045732e-01 3.64 2.271628435e-01 2.271628435e-01 3.66 1.817371166e-01 1.817371166e-01 3.68 1.378311502e-01 1.378311502e-01 3.70 9.535958681e-02 9.535958681e-02 3.72 5.416852294e-02 5.416852294e-02 3.74 1.428144578e-02 1.428144578e-02 3.76 -2.430790507e-02 -2.430790507e-02 3.78 -6.162839172e-02 -6.162839172e-02 3.80 -9.769946554e-02 -9.769946554e-02 3.82 -1.325332909e-01 -1.325332909e-01 3.84 -1.661357524e-01 -1.661357524e-01 3.86 -1.985087030e-01 -1.985087030e-01 3.88 -2.296515153e-01 -2.296515153e-01 3.90 -2.595624090e-01 -2.595624090e-01 3.92 -2.882395487e-01 -2.882395487e-01 3.94 -3.156819182e-01 -3.156819182e-01 3.96 -3.418899807e-01 -3.418899807e-01 3.98 -3.668661434e-01 -3.668661434e-01 4.00 -3.906145272e-01 -3.906145272e-01 4.02 -4.131409885e-01 -4.131409885e-01 4.04 -4.349183291e-01 -4.349183291e-01 4.06 -4.554571842e-01 -4.554571842e-01 4.08 -4.747128405e-01 -4.747128405e-01 4.10 -4.927195073e-01 -4.927195073e-01 4.12 -5.095102166e-01 -5.095102166e-01 4.14 -5.251379950e-01 -5.251379950e-01 4.16 -5.396087548e-01 -5.396087548e-01 4.18 -5.529521569e-01 -5.529521569e-01 4.20 -5.651975292e-01 -5.651975292e-01 4.22 -5.764527805e-01 -5.764527805e-01 4.24 -5.866732626e-01 -5.866732626e-01 4.26 -5.958585222e-01 -5.958585222e-01 4.28 -6.040378166e-01 -6.040378166e-01 4.30 -6.112392145e-01 -6.112392145e-01 4.32 -6.174897524e-01 -6.174897524e-01 4.34 -6.228149662e-01 -6.228149662e-01 4.36 -6.272408074e-01 -6.272408074e-01 4.38 -6.307924284e-01 -6.307924284e-01 4.40 -6.334943308e-01 -6.334943308e-01 4.42 -6.353707903e-01 -6.353707903e-01 4.44 -6.364460114e-01 -6.364460114e-01 4.46 -6.367442745e-01 -6.367442745e-01 4.48 -6.362900733e-01 -6.362900733e-01 4.50 -6.351109008e-01 -6.351109008e-01 4.52 -6.334047417e-01 -6.334047417e-01 4.54 -6.309992673e-01 -6.309992673e-01 4.56 -6.279211463e-01 -6.279211463e-01 4.58 -6.242000973e-01 -6.242000973e-01 4.60 -6.198662803e-01 -6.198662803e-01 4.62 -6.149502839e-01 -6.149502839e-01 4.64 -6.094828787e-01 -6.094828787e-01 4.66 -6.034960423e-01 -6.034960423e-01 4.68 -5.970217069e-01 -5.970217069e-01 4.70 -5.900921264e-01 -5.900921264e-01 4.72 -5.827397785e-01 -5.827397785e-01 4.74 -5.749972462e-01 -5.749972462e-01 4.76 -5.668970270e-01 -5.668970270e-01 4.78 -5.584714687e-01 -5.584714687e-01 4.80 -5.497526874e-01 -5.497526874e-01 4.82 -5.407721772e-01 -5.407721772e-01 4.84 -5.315607361e-01 -5.315607361e-01 4.86 -5.221482889e-01 -5.221482889e-01 4.88 -5.125637157e-01 -5.125637157e-01 4.90 -5.028346880e-01 -5.028346880e-01 4.92 -4.929875172e-01 -4.929875172e-01 4.94 -4.830470185e-01 -4.830470185e-01 4.96 -4.730363945e-01 -4.730363945e-01 4.98 -4.629771393e-01 -4.629771393e-01 5.00 -4.528889671e-01 -4.528889671e-01 5.02 -4.427897663e-01 -4.427897663e-01 5.04 -4.326955794e-01 -4.326955794e-01 5.06 -4.226206095e-01 -4.226206095e-01 5.08 -4.125772536e-01 -4.125772536e-01 5.10 -4.025761609e-01 -4.025761609e-01 5.12 -3.926263150e-01 -3.926263150e-01 5.14 -3.827351374e-01 -3.827351374e-01 5.16 -3.729086113e-01 -3.729086113e-01 5.18 -3.631514207e-01 -3.631514207e-01 5.20 -3.534671030e-01 -3.534671030e-01 5.22 -3.438582116e-01 -3.438582116e-01 5.24 -3.343264843e-01 -3.343264843e-01 5.26 -3.248730147e-01 -3.248730147e-01 5.28 -3.154984221e-01 -3.154984221e-01 5.30 -3.062030182e-01 -3.062030182e-01 5.32 -2.969870553e-01 -2.969870553e-01 5.34 -2.878507376e-01 -2.878507376e-01 5.36 -2.787941822e-01 -2.787941822e-01 5.38 -2.698179508e-01 -2.698179508e-01 5.40 -2.609229660e-01 -2.609229660e-01 5.42 -2.521105977e-01 -2.521105977e-01 5.44 -2.433827321e-01 -2.433827321e-01 5.46 -2.347418205e-01 -2.347418205e-01 5.48 -2.261909107e-01 -2.261909107e-01 5.50 -2.177336582e-01 -2.177336582e-01 5.52 -2.093743209e-01 -2.093743209e-01 5.54 -2.011177366e-01 -2.011177366e-01 5.56 -1.929692848e-01 -1.929692848e-01 5.58 -1.849348361e-01 -1.849348361e-01 5.60 -1.770206879e-01 -1.770206879e-01 5.62 -1.692334921e-01 -1.692334921e-01 5.64 -1.615801726e-01 -1.615801726e-01 5.66 -1.540678392e-01 -1.540678392e-01 5.68 -1.467036952e-01 -1.467036952e-01 5.70 -1.396053207e-01 -1.396053207e-01 5.72 -1.327333440e-01 -1.327333440e-01 5.74 -1.260021992e-01 -1.260021992e-01 5.76 -1.194223241e-01 -1.194223241e-01 5.78 -1.130033899e-01 -1.130033899e-01 5.80 -1.067542536e-01 -1.067542536e-01 5.82 -1.006829174e-01 -1.006829174e-01 5.84 -9.479649652e-02 -9.479649652e-02 5.86 -8.910119416e-02 -8.910119416e-02 5.88 -8.360228532e-02 -8.360228532e-02 5.90 -7.830410826e-02 -7.830410826e-02 5.92 -7.321006420e-02 -7.321006420e-02 5.94 -6.832262486e-02 -6.832262486e-02 5.96 -6.364334753e-02 -6.364334753e-02 5.98 -5.917290636e-02 -5.917290636e-02 6.00 -5.491111586e-02 -5.491111586e-02