# 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 = BrLi2Na # 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 3.082987841e+05 3.082987841e+05 1.22 nan nan 1.24 nan 1.912460813e+05 1.26 1.514539744e+05 1.514539744e+05 1.28 1.203595132e+05 1.203595132e+05 1.30 9.597084797e+04 9.597084797e+04 1.32 7.677279694e+04 7.677279694e+04 1.34 6.160788529e+04 6.160788529e+04 1.36 4.958830307e+04 4.958830307e+04 1.38 4.003052884e+04 4.003052884e+04 1.40 3.240626691e+04 3.240626691e+04 1.42 2.630575674e+04 2.630575674e+04 1.44 2.140996068e+04 2.140996068e+04 1.46 1.746972942e+04 1.746972942e+04 1.48 1.428971891e+04 1.428971891e+04 1.50 1.171627435e+04 1.171627435e+04 1.52 9.628294222e+03 9.628294222e+03 1.54 7.929953917e+03 7.929953917e+03 1.56 6.545124726e+03 6.545124726e+03 1.58 5.413236906e+03 5.413236906e+03 1.60 4.485961167e+03 4.485961167e+03 1.62 3.724627884e+03 3.724627884e+03 1.64 3.098168730e+03 3.098168730e+03 1.66 2.581615580e+03 2.581615580e+03 1.68 2.154809090e+03 2.154809090e+03 1.70 1.801459832e+03 1.801459832e+03 1.72 1.508389121e+03 1.508389121e+03 1.74 1.264856037e+03 1.264856037e+03 1.76 1.062124724e+03 1.062124724e+03 1.78 8.930676768e+02 8.930676768e+02 1.80 7.518546087e+02 7.518546087e+02 1.82 6.336942415e+02 6.336942415e+02 1.84 5.346819266e+02 5.346819266e+02 1.86 4.515886284e+02 4.515886284e+02 1.88 3.817541209e+02 3.817541209e+02 1.90 3.229795599e+02 3.229795599e+02 1.92 2.734463264e+02 2.734463264e+02 1.94 2.316471843e+02 2.316471843e+02 1.96 1.963313579e+02 1.963313579e+02 1.98 1.664507792e+02 1.664507792e+02 2.00 1.411424353e+02 1.411424353e+02 2.02 1.196806762e+02 1.196806762e+02 2.04 1.014634182e+02 1.014634182e+02 2.06 8.598270759e+01 8.598270759e+01 2.08 7.281570331e+01 7.281570331e+01 2.10 6.160617265e+01 6.160617265e+01 2.12 5.205609787e+01 5.205609787e+01 2.14 4.391336737e+01 4.391336737e+01 2.16 3.696435644e+01 3.696435644e+01 2.18 3.102926472e+01 3.102926472e+01 2.20 2.595583552e+01 2.595583552e+01 2.22 2.161960766e+01 2.161960766e+01 2.24 1.791218002e+01 1.791218002e+01 2.26 1.474167073e+01 1.474167073e+01 2.28 1.203010885e+01 1.203010885e+01 2.30 9.711075863e+00 9.711075863e+00 2.32 7.728364355e+00 7.728364355e+00 2.34 6.034360495e+00 6.034360495e+00 2.36 4.587206743e+00 4.587206743e+00 2.38 3.352389492e+00 3.352389492e+00 2.40 2.300150068e+00 2.300150068e+00 2.42 1.404722135e+00 1.404722135e+00 2.44 6.438782474e-01 6.438782474e-01 2.46 -1.390116939e-03 -1.390116939e-03 2.48 -5.470230402e-01 -5.470230402e-01 2.50 -1.007979084e+00 -1.007979084e+00 2.52 -1.394577475e+00 -1.394577475e+00 2.54 -1.717062638e+00 -1.717062638e+00 2.56 -1.984408122e+00 -1.984408122e+00 2.58 -2.204343234e+00 -2.204343234e+00 2.60 -2.384091352e+00 -2.384091352e+00 2.62 -2.528755651e+00 -2.528755651e+00 2.64 -2.643373614e+00 -2.643373614e+00 2.66 -2.732075458e+00 -2.732075458e+00 2.68 -2.798565587e+00 -2.798565587e+00 2.70 -2.846036831e+00 -2.846036831e+00 2.72 -2.877241396e+00 -2.877241396e+00 2.74 -2.894550050e+00 -2.894550050e+00 2.76 -2.899918548e+00 -2.899918548e+00 2.78 -2.895202735e+00 -2.895202735e+00 2.80 -2.881943765e+00 -2.881943765e+00 2.82 -2.861472648e+00 -2.861472648e+00 2.84 -2.834866831e+00 -2.834866831e+00 2.86 -2.803095348e+00 -2.803095348e+00 2.88 -2.766991892e+00 -2.766991892e+00 2.90 -2.727272537e+00 -2.727272537e+00 2.92 -2.684562112e+00 -2.684562112e+00 2.94 -2.639394338e+00 -2.639394338e+00 2.96 -2.592436207e+00 -2.592436207e+00 2.98 -2.544073942e+00 -2.544073942e+00 3.00 -2.494427092e+00 -2.494427092e+00 3.02 -2.443743442e+00 -2.443743442e+00 3.04 -2.392418119e+00 -2.392418119e+00 3.06 -2.340557959e+00 -2.340557959e+00 3.08 -2.288328358e+00 -2.288328358e+00 3.10 -2.235909998e+00 -2.235909998e+00 3.12 -2.183459057e+00 -2.183459057e+00 3.14 -2.131184792e+00 -2.131184792e+00 3.16 -2.079127106e+00 -2.079127106e+00 3.18 -2.027386606e+00 -2.027386606e+00 3.20 -1.976057120e+00 -1.976057120e+00 3.22 -1.925269720e+00 -1.925269720e+00 3.24 -1.875042894e+00 -1.875042894e+00 3.26 -1.825429448e+00 -1.825429448e+00 3.28 -1.776736465e+00 -1.776736465e+00 3.30 -1.728819879e+00 -1.728819879e+00 3.32 -1.681606131e+00 -1.681606131e+00 3.34 -1.635151544e+00 -1.635151544e+00 3.36 -1.589506162e+00 -1.589506162e+00 3.38 -1.544708267e+00 -1.544708267e+00 3.40 -1.500804155e+00 -1.500804155e+00 3.42 -1.457828266e+00 -1.457828266e+00 3.44 -1.415810334e+00 -1.415810334e+00 3.46 -1.374775798e+00 -1.374775798e+00 3.48 -1.334745929e+00 -1.334745929e+00 3.50 -1.295737912e+00 -1.295737912e+00 3.52 -1.257764901e+00 -1.257764901e+00 3.54 -1.220835930e+00 -1.220835930e+00 3.56 -1.184956170e+00 -1.184956170e+00 3.58 -1.150127090e+00 -1.150127090e+00 3.60 -1.116346089e+00 -1.116346089e+00 3.62 -1.083606799e+00 -1.083606799e+00 3.64 -1.051899195e+00 -1.051899195e+00 3.66 -1.021209755e+00 -1.021209755e+00 3.68 -9.915216551e-01 -9.915216551e-01 3.70 -9.628149968e-01 -9.628149968e-01 3.72 -9.352282533e-01 -9.352282533e-01 3.74 -9.085827626e-01 -9.085827626e-01 3.76 -8.828092262e-01 -8.828092262e-01 3.78 -8.578837602e-01 -8.578837602e-01 3.80 -8.337792096e-01 -8.337792096e-01 3.82 -8.104687969e-01 -8.104687969e-01 3.84 -7.879231983e-01 -7.879231983e-01 3.86 -7.661120819e-01 -7.661120819e-01 3.88 -7.450150182e-01 -7.450150182e-01 3.90 -7.246595131e-01 -7.246595131e-01 3.92 -7.049335823e-01 -7.049335823e-01 3.94 -6.858077613e-01 -6.858077613e-01 3.96 -6.672644292e-01 -6.672644292e-01 3.98 -6.493105231e-01 -6.493105231e-01 4.00 -6.318607968e-01 -6.318607968e-01 4.02 -6.148908955e-01 -6.148908955e-01 4.04 -5.983817042e-01 -5.983817042e-01 4.06 -5.823092055e-01 -5.823092055e-01 4.08 -5.666485289e-01 -5.666485289e-01 4.10 -5.513797653e-01 -5.513797653e-01 4.12 -5.364842028e-01 -5.364842028e-01 4.14 -5.219443276e-01 -5.219443276e-01 4.16 -5.077438067e-01 -5.077438067e-01 4.18 -4.938674561e-01 -4.938674561e-01 4.20 -4.803011975e-01 -4.803011975e-01 4.22 -4.671115755e-01 -4.671115755e-01 4.24 -4.542144915e-01 -4.542144915e-01 4.26 -4.415718213e-01 -4.415718213e-01 4.28 -4.291767890e-01 -4.291767890e-01 4.30 -4.170229195e-01 -4.170229195e-01 4.32 -4.051040409e-01 -4.051040409e-01 4.34 -3.934141382e-01 -3.934141382e-01 4.36 -3.819477582e-01 -3.819477582e-01 4.38 -3.706996951e-01 -3.706996951e-01 4.40 -3.596649823e-01 -3.596649823e-01 4.42 -3.488389517e-01 -3.488389517e-01 4.44 -3.382172305e-01 -3.382172305e-01 4.46 -3.277957386e-01 -3.277957386e-01 4.48 -3.176947085e-01 -3.176947085e-01 4.50 -3.079212868e-01 -3.079212868e-01 4.52 -2.983043039e-01 -2.983043039e-01 4.54 -2.888442758e-01 -2.888442758e-01 4.56 -2.795415275e-01 -2.795415275e-01 4.58 -2.703967051e-01 -2.703967051e-01 4.60 -2.614102658e-01 -2.614102658e-01 4.62 -2.525826643e-01 -2.525826643e-01 4.64 -2.439143645e-01 -2.439143645e-01 4.66 -2.354058457e-01 -2.354058457e-01 4.68 -2.270576072e-01 -2.270576072e-01 4.70 -2.188701713e-01 -2.188701713e-01 4.72 -2.108440836e-01 -2.108440836e-01 4.74 -2.029799123e-01 -2.029799123e-01 4.76 -1.952801575e-01 -1.952801575e-01 4.78 -1.877646699e-01 -1.877646699e-01 4.80 -1.804089153e-01 -1.804089153e-01 4.82 -1.732140536e-01 -1.732140536e-01 4.84 -1.661811691e-01 -1.661811691e-01 4.86 -1.593112676e-01 -1.593112676e-01 4.88 -1.526052708e-01 -1.526052708e-01 4.90 -1.460640105e-01 -1.460640105e-01 4.92 -1.396882196e-01 -1.396882196e-01 4.94 -1.334785244e-01 -1.334785244e-01 4.96 -1.274354342e-01 -1.274354342e-01 4.98 -1.215593321e-01 -1.215593321e-01 5.00 -1.158504644e-01 -1.158504644e-01 5.02 -1.103089312e-01 -1.103089312e-01 5.04 -1.049346759e-01 -1.049346759e-01 5.06 -9.972747667e-02 -9.972747667e-02 5.08 -9.468693743e-02 -9.468693743e-02 5.10 -8.981248054e-02 -8.981248054e-02 5.12 -8.510334000e-02 -8.510334000e-02 5.14 -8.055855604e-02 -8.055855604e-02 5.16 -7.617697090e-02 -7.617697090e-02 5.18 -7.195722596e-02 -7.195722596e-02 5.20 -6.789776035e-02 -6.789776035e-02 5.22 -6.399681087e-02 -6.399681087e-02 5.24 -6.025775999e-02 -6.025775999e-02 5.26 -5.674008152e-02 -5.674008152e-02 5.28 -5.336414707e-02 -5.336414707e-02 5.30 -5.012870001e-02 -5.012870001e-02 5.32 -4.703203450e-02 -4.703203450e-02 5.34 -4.407217511e-02 -4.407217511e-02 5.36 -4.124689327e-02 -4.124689327e-02 5.38 -3.855372462e-02 -3.855372462e-02 5.40 -3.598998697e-02 -3.598998697e-02 5.42 -3.355279875e-02 -3.355279875e-02 5.44 -3.123909778e-02 -3.123909778e-02 5.46 -2.904566032e-02 -2.904566032e-02 5.48 -2.696912012e-02 -2.696912012e-02 5.50 -2.500598747e-02 -2.500598747e-02 5.52 -2.315266801e-02 -2.315266801e-02 5.54 -2.140553080e-02 -2.140553080e-02 5.56 -1.976079262e-02 -1.976079262e-02 5.58 -1.821462722e-02 -1.821462722e-02 5.60 -1.676320402e-02 -1.676320402e-02 5.62 -1.540267508e-02 -1.540267508e-02 5.64 -1.412919065e-02 -1.412919065e-02 5.66 -1.293891388e-02 -1.293891388e-02 5.68 -1.182803460e-02 -1.182803460e-02 5.70 -1.079278220e-02 -1.079278220e-02 5.72 -9.829437520e-03 -9.829437520e-03 5.74 -8.934343784e-03 -8.934343784e-03 5.76 -8.103916514e-03 -8.103916514e-03 5.78 -7.334652436e-03 -7.334652436e-03 5.80 -6.623137401e-03 -6.623137401e-03 5.82 -5.966053304e-03 -5.966053304e-03 5.84 -5.360184045e-03 -5.360184045e-03 5.86 -4.802420539e-03 -4.802420539e-03 5.88 -4.289764823e-03 -4.289764823e-03 5.90 -3.819333285e-03 -3.819333285e-03 5.92 -3.388359066e-03 -3.388359066e-03 5.94 -2.994193673e-03 -2.994193673e-03 5.96 -2.634307854e-03 -2.634307854e-03 5.98 -2.306291791e-03 -2.306291791e-03 6.00 -2.007854650e-03 -2.007854650e-03