# 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 = BrCs2Li # 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 7.828944550e+05 nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 3.683448995e+05 3.683448995e+05 1.40 3.071162439e+05 3.071162439e+05 1.42 2.567119684e+05 2.567119684e+05 1.44 2.151063122e+05 2.151063122e+05 1.46 1.806731679e+05 1.806731679e+05 1.48 1.521030571e+05 1.521030571e+05 1.50 1.283386430e+05 1.283386430e+05 1.52 1.085241269e+05 1.085241269e+05 1.54 9.196400430e+04 9.196400430e+04 1.56 7.809221014e+04 7.809221014e+04 1.58 6.644627346e+04 6.644627346e+04 1.60 5.664787190e+04 5.664787190e+04 1.62 4.838657310e+04 4.838657310e+04 1.64 4.140682045e+04 4.140682045e+04 1.66 3.549800448e+04 3.549800448e+04 1.68 3.048606276e+04 3.048606276e+04 1.70 2.622670233e+04 2.622670233e+04 1.72 2.260012142e+04 2.260012142e+04 1.74 1.950679156e+04 1.950679156e+04 1.76 1.686362451e+04 1.686362451e+04 1.78 1.460115507e+04 1.460115507e+04 1.80 1.266128420e+04 1.266128420e+04 1.82 1.099530621e+04 1.099530621e+04 1.84 9.562235323e+03 9.562235323e+03 1.86 8.327527759e+03 8.327527759e+03 1.88 7.262097441e+03 7.262097441e+03 1.90 6.341383048e+03 6.341383048e+03 1.92 5.544557748e+03 5.544557748e+03 1.94 4.853958029e+03 4.853958029e+03 1.96 4.254544076e+03 4.254544076e+03 1.98 3.733590172e+03 3.733590172e+03 2.00 3.280225560e+03 3.280225560e+03 2.02 2.885161634e+03 2.885161634e+03 2.04 2.540457998e+03 2.540457998e+03 2.06 2.239312465e+03 2.239312465e+03 2.08 1.975886484e+03 1.975886484e+03 2.10 1.745193748e+03 1.745193748e+03 2.12 1.542928852e+03 1.542928852e+03 2.14 1.365386318e+03 1.365386318e+03 2.16 1.209360645e+03 1.209360645e+03 2.18 1.072099395e+03 1.072099395e+03 2.20 9.512096553e+02 9.512096553e+02 2.22 8.446224859e+02 8.446224859e+02 2.24 7.505626550e+02 7.505626550e+02 2.26 6.674751809e+02 6.674751809e+02 2.28 5.940088046e+02 5.940088046e+02 2.30 5.289879437e+02 5.289879437e+02 2.32 4.713886315e+02 4.713886315e+02 2.34 4.203178570e+02 4.203178570e+02 2.36 3.749934141e+02 3.749934141e+02 2.38 3.347288510e+02 3.347288510e+02 2.40 2.989376486e+02 2.989376486e+02 2.42 2.670975688e+02 2.670975688e+02 2.44 2.387498720e+02 2.387498720e+02 2.46 2.134923631e+02 2.134923631e+02 2.48 1.909718063e+02 1.909718063e+02 2.50 1.708770537e+02 1.708770537e+02 2.52 1.529345116e+02 1.529345116e+02 2.54 1.369028481e+02 1.369028481e+02 2.56 1.225692055e+02 1.225692055e+02 2.58 1.097440801e+02 1.097440801e+02 2.60 9.826222435e+01 9.826222435e+01 2.62 8.797805481e+01 8.797805481e+01 2.64 7.876144870e+01 7.876144870e+01 2.66 7.049727464e+01 7.049727464e+01 2.68 6.308338401e+01 6.308338401e+01 2.70 5.642919303e+01 5.642919303e+01 2.72 5.045416154e+01 5.045416154e+01 2.74 4.508677035e+01 4.508677035e+01 2.76 4.026370254e+01 4.026370254e+01 2.78 3.592805472e+01 3.592805472e+01 2.80 3.202903661e+01 3.202903661e+01 2.82 2.852189673e+01 2.852189673e+01 2.84 2.536676297e+01 2.536676297e+01 2.86 2.252584511e+01 2.252584511e+01 2.88 1.996817467e+01 1.996817467e+01 2.90 1.766568175e+01 1.766568175e+01 2.92 1.559377265e+01 1.559377265e+01 2.94 1.372942887e+01 1.372942887e+01 2.96 1.205203945e+01 1.205203945e+01 2.98 1.054304340e+01 1.054304340e+01 3.00 9.185803593e+00 9.185803593e+00 3.02 7.965458001e+00 7.965458001e+00 3.04 6.868592604e+00 6.868592604e+00 3.06 5.883142773e+00 5.883142773e+00 3.08 4.998213955e+00 4.998213955e+00 3.10 4.204052645e+00 4.204052645e+00 3.12 3.491871684e+00 3.491871684e+00 3.14 2.853680483e+00 2.853680483e+00 3.16 2.282374097e+00 2.282374097e+00 3.18 1.771486255e+00 1.771486255e+00 3.20 1.315177716e+00 1.315177716e+00 3.22 9.080548078e-01 9.080548078e-01 3.24 5.454109646e-01 5.454109646e-01 3.26 2.220904239e-01 2.220904239e-01 3.28 -6.489187708e-02 -6.489187708e-02 3.30 -3.188296641e-01 -3.188296641e-01 3.32 -5.429351498e-01 -5.429351498e-01 3.34 -7.401183813e-01 -7.401183813e-01 3.36 -9.130073634e-01 -9.130073634e-01 3.38 -1.063957390e+00 -1.063957390e+00 3.40 -1.195145926e+00 -1.195145926e+00 3.42 -1.308520421e+00 -1.308520421e+00 3.44 -1.405843351e+00 -1.405843351e+00 3.46 -1.488710693e+00 -1.488710693e+00 3.48 -1.558567877e+00 -1.558567877e+00 3.50 -1.616724128e+00 -1.616724128e+00 3.52 -1.664365363e+00 -1.664365363e+00 3.54 -1.702565792e+00 -1.702565792e+00 3.56 -1.732298352e+00 -1.732298352e+00 3.58 -1.754444107e+00 -1.754444107e+00 3.60 -1.769800724e+00 -1.769800724e+00 3.62 -1.779090114e+00 -1.779090114e+00 3.64 -1.782965347e+00 -1.782965347e+00 3.66 -1.782016913e+00 -1.782016913e+00 3.68 -1.776838205e+00 -1.776838205e+00 3.70 -1.767855641e+00 -1.767855641e+00 3.72 -1.755593458e+00 -1.755593458e+00 3.74 -1.740378061e+00 -1.740378061e+00 3.76 -1.722497725e+00 -1.722497725e+00 3.78 -1.702275998e+00 -1.702275998e+00 3.80 -1.680003830e+00 -1.680003830e+00 3.82 -1.655940577e+00 -1.655940577e+00 3.84 -1.630376840e+00 -1.630376840e+00 3.86 -1.603460734e+00 -1.603460734e+00 3.88 -1.575564342e+00 -1.575564342e+00 3.90 -1.546692595e+00 -1.546692595e+00 3.92 -1.516948440e+00 -1.516948440e+00 3.94 -1.486474112e+00 -1.486474112e+00 3.96 -1.455397175e+00 -1.455397175e+00 3.98 -1.423832120e+00 -1.423832120e+00 4.00 -1.391881816e+00 -1.391881816e+00 4.02 -1.359638810e+00 -1.359638810e+00 4.04 -1.327186490e+00 -1.327186490e+00 4.06 -1.294600136e+00 -1.294600136e+00 4.08 -1.261947838e+00 -1.261947838e+00 4.10 -1.229291322e+00 -1.229291322e+00 4.12 -1.196686734e+00 -1.196686734e+00 4.14 -1.164206337e+00 -1.164206337e+00 4.16 -1.131871955e+00 -1.131871955e+00 4.18 -1.099726199e+00 -1.099726199e+00 4.20 -1.067808776e+00 -1.067808776e+00 4.22 -1.036235710e+00 -1.036235710e+00 4.24 -1.004968453e+00 -1.004968453e+00 4.26 -9.740108380e-01 -9.740108380e-01 4.28 -9.433947569e-01 -9.433947569e-01 4.30 -9.131493716e-01 -9.131493716e-01 4.32 -8.833013472e-01 -8.833013472e-01 4.34 -8.538749773e-01 -8.538749773e-01 4.36 -8.248925730e-01 -8.248925730e-01 4.38 -7.963744427e-01 -7.963744427e-01 4.40 -7.683390212e-01 -7.683390212e-01 4.42 -7.408030130e-01 -7.408030130e-01 4.44 -7.137814891e-01 -7.137814891e-01 4.46 -6.872879689e-01 -6.872879689e-01 4.48 -6.613344932e-01 -6.613344932e-01 4.50 -6.359316868e-01 -6.359316868e-01 4.52 -6.110888159e-01 -6.110888159e-01 4.54 -5.868138393e-01 -5.868138393e-01 4.56 -5.631134563e-01 -5.631134563e-01 4.58 -5.399931515e-01 -5.399931515e-01 4.60 -5.174572390e-01 -5.174572390e-01 4.62 -4.955089045e-01 -4.955089045e-01 4.64 -4.741502487e-01 -4.741502487e-01 4.66 -4.533822315e-01 -4.533822315e-01 4.68 -4.332042227e-01 -4.332042227e-01 4.70 -4.136162318e-01 -4.136162318e-01 4.72 -3.946164379e-01 -3.946164379e-01 4.74 -3.762021559e-01 -3.762021559e-01 4.76 -3.583683681e-01 -3.583683681e-01 4.78 -3.411101180e-01 -3.411101180e-01 4.80 -3.244251196e-01 -3.244251196e-01 4.82 -3.083076229e-01 -3.083076229e-01 4.84 -2.927512447e-01 -2.927512447e-01 4.86 -2.777490110e-01 -2.777490110e-01 4.88 -2.632933985e-01 -2.632933985e-01 4.90 -2.493763745e-01 -2.493763745e-01 4.92 -2.359894352e-01 -2.359894352e-01 4.94 -2.231236430e-01 -2.231236430e-01 4.96 -2.107696611e-01 -2.107696611e-01 4.98 -1.989177871e-01 -1.989177871e-01 5.00 -1.875579843e-01 -1.875579843e-01 5.02 -1.766799122e-01 -1.766799122e-01 5.04 -1.662729542e-01 -1.662729542e-01 5.06 -1.563262446e-01 -1.563262446e-01 5.08 -1.468298700e-01 -1.468298700e-01 5.10 -1.377870984e-01 -1.377870984e-01 5.12 -1.291683052e-01 -1.291683052e-01 5.14 -1.209621315e-01 -1.209621315e-01 5.16 -1.131570649e-01 -1.131570649e-01 5.18 -1.057414633e-01 -1.057414633e-01 5.20 -9.870357792e-02 -9.870357792e-02 5.22 -9.203157650e-02 -9.203157650e-02 5.24 -8.571356591e-02 -8.571356591e-02 5.26 -7.973761486e-02 -7.973761486e-02 5.28 -7.409177656e-02 -7.409177656e-02 5.30 -6.876411135e-02 -6.876411135e-02 5.32 -6.374294289e-02 -6.374294289e-02 5.34 -5.901654131e-02 -5.901654131e-02 5.36 -5.457265590e-02 -5.457265590e-02 5.38 -5.039961307e-02 -5.039961307e-02 5.40 -4.648585625e-02 -4.648585625e-02 5.42 -4.283663196e-02 -4.283663196e-02 5.44 -3.942678924e-02 -3.942678924e-02 5.46 -3.623853420e-02 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-2.097406623e-03 -2.097406623e-03 6.00 -1.797947066e-03 -1.797947066e-03