# 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 = Cl2CsF # 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 1.737067896e+05 nan 1.32 nan nan 1.34 nan nan 1.36 1.014845583e+05 1.014845583e+05 1.38 8.529470645e+04 8.529470645e+04 1.40 7.186934109e+04 7.186934109e+04 1.42 6.070551393e+04 6.070551393e+04 1.44 5.139733775e+04 5.139733775e+04 1.46 4.361645107e+04 4.361645107e+04 1.48 3.709575265e+04 3.709575265e+04 1.50 3.161797466e+04 3.161797466e+04 1.52 2.700526625e+04 2.700526625e+04 1.54 2.311212835e+04 2.311212835e+04 1.56 1.981894720e+04 1.981894720e+04 1.58 1.702712942e+04 1.702712942e+04 1.60 1.465556707e+04 1.465556707e+04 1.62 1.263687495e+04 1.263687495e+04 1.64 1.091498611e+04 1.091498611e+04 1.66 9.443558735e+03 9.443558735e+03 1.68 8.183777233e+03 8.183777233e+03 1.70 7.103233706e+03 7.103233706e+03 1.72 6.174741883e+03 6.174741883e+03 1.74 5.375590870e+03 5.375590870e+03 1.76 4.686619906e+03 4.686619906e+03 1.78 4.091640449e+03 4.091640449e+03 1.80 3.576979720e+03 3.576979720e+03 1.82 3.131155098e+03 3.131155098e+03 1.84 2.744380481e+03 2.744380481e+03 1.86 2.408344326e+03 2.408344326e+03 1.88 2.115939787e+03 2.115939787e+03 1.90 1.861177951e+03 1.861177951e+03 1.92 1.638924591e+03 1.638924591e+03 1.94 1.444778310e+03 1.444778310e+03 1.96 1.274964032e+03 1.274964032e+03 1.98 1.126242263e+03 1.126242263e+03 2.00 9.958349540e+02 9.958349540e+02 2.02 8.813528921e+02 8.813528921e+02 2.04 7.807402631e+02 7.807402631e+02 2.06 6.922224178e+02 6.922224178e+02 2.08 6.142604028e+02 6.142604028e+02 2.10 5.455225150e+02 5.455225150e+02 2.12 4.848244601e+02 4.848244601e+02 2.14 4.311909851e+02 4.311909851e+02 2.16 3.837602934e+02 3.837602934e+02 2.18 3.417738452e+02 3.417738452e+02 2.20 3.045713133e+02 3.045713133e+02 2.22 2.715758556e+02 2.715758556e+02 2.24 2.422848537e+02 2.422848537e+02 2.26 2.162591393e+02 2.162591393e+02 2.28 1.931027928e+02 1.931027928e+02 2.30 1.724907315e+02 1.724907315e+02 2.32 1.541311766e+02 1.541311766e+02 2.34 1.377646634e+02 1.377646634e+02 2.36 1.231627140e+02 1.231627140e+02 2.38 1.101271946e+02 1.101271946e+02 2.40 9.848257798e+01 9.848257798e+01 2.42 8.807397193e+01 8.807397193e+01 2.44 7.876449042e+01 7.876449042e+01 2.46 7.043321851e+01 7.043321851e+01 2.48 6.296996351e+01 6.296996351e+01 2.50 5.628367882e+01 5.628367882e+01 2.52 5.029032509e+01 5.029032509e+01 2.54 4.491691745e+01 4.491691745e+01 2.56 4.009615869e+01 4.009615869e+01 2.58 3.577083943e+01 3.577083943e+01 2.60 3.188907891e+01 3.188907891e+01 2.62 2.840417964e+01 2.840417964e+01 2.64 2.527494069e+01 2.527494069e+01 2.66 2.246445249e+01 2.246445249e+01 2.68 1.993985206e+01 1.993985206e+01 2.70 1.767179965e+01 1.767179965e+01 2.72 1.563381138e+01 1.563381138e+01 2.74 1.379955839e+01 1.379955839e+01 2.76 1.214904284e+01 1.214904284e+01 2.78 1.066573645e+01 1.066573645e+01 2.80 9.332562183e+00 9.332562183e+00 2.82 8.134209546e+00 8.134209546e+00 2.84 7.056951242e+00 7.056951242e+00 2.86 6.088196564e+00 6.088196564e+00 2.88 5.217219762e+00 5.217219762e+00 2.90 4.434215506e+00 4.434215506e+00 2.92 3.730322920e+00 3.730322920e+00 2.94 3.097666659e+00 3.097666659e+00 2.96 2.529070701e+00 2.529070701e+00 2.98 2.018199472e+00 2.018199472e+00 3.00 1.559396150e+00 1.559396150e+00 3.02 1.147607331e+00 1.147607331e+00 3.04 7.783174200e-01 7.783174200e-01 3.06 4.474891747e-01 4.474891747e-01 3.08 1.515082565e-01 1.515082565e-01 3.10 -1.128649198e-01 -1.128649198e-01 3.12 -3.493162912e-01 -3.493162912e-01 3.14 -5.604266501e-01 -5.604266501e-01 3.16 -7.479416090e-01 -7.479416090e-01 3.18 -9.137380435e-01 -9.137380435e-01 3.20 -1.059631067e+00 -1.059631067e+00 3.22 -1.187422966e+00 -1.187422966e+00 3.24 -1.298766472e+00 -1.298766472e+00 3.26 -1.395177099e+00 -1.395177099e+00 3.28 -1.478040603e+00 -1.478040603e+00 3.30 -1.549653961e+00 -1.549653961e+00 3.32 -1.610169369e+00 -1.610169369e+00 3.34 -1.660439152e+00 -1.660439152e+00 3.36 -1.701531952e+00 -1.701531952e+00 3.38 -1.734429999e+00 -1.734429999e+00 3.40 -1.760035806e+00 -1.760035806e+00 3.42 -1.779177861e+00 -1.779177861e+00 3.44 -1.792615475e+00 -1.792615475e+00 3.46 -1.801042932e+00 -1.801042932e+00 3.48 -1.805093097e+00 -1.805093097e+00 3.50 -1.805340623e+00 -1.805340623e+00 3.52 -1.802304865e+00 -1.802304865e+00 3.54 -1.796452644e+00 -1.796452644e+00 3.56 -1.788200928e+00 -1.788200928e+00 3.58 -1.777919531e+00 -1.777919531e+00 3.60 -1.766033901e+00 -1.766033901e+00 3.62 -1.752712983e+00 -1.752712983e+00 3.64 -1.738199421e+00 -1.738199421e+00 3.66 -1.722705403e+00 -1.722705403e+00 3.68 -1.706412765e+00 -1.706412765e+00 3.70 -1.689594388e+00 -1.689594388e+00 3.72 -1.672465249e+00 -1.672465249e+00 3.74 -1.654931735e+00 -1.654931735e+00 3.76 -1.636986582e+00 -1.636986582e+00 3.78 -1.618699259e+00 -1.618699259e+00 3.80 -1.600125921e+00 -1.600125921e+00 3.82 -1.581309273e+00 -1.581309273e+00 3.84 -1.562311999e+00 -1.562311999e+00 3.86 -1.543127674e+00 -1.543127674e+00 3.88 -1.523771827e+00 -1.523771827e+00 3.90 -1.504259365e+00 -1.504259365e+00 3.92 -1.484601568e+00 -1.484601568e+00 3.94 -1.464807222e+00 -1.464807222e+00 3.96 -1.444883517e+00 -1.444883517e+00 3.98 -1.424836729e+00 -1.424836729e+00 4.00 -1.404672714e+00 -1.404672714e+00 4.02 -1.384397279e+00 -1.384397279e+00 4.04 -1.364477548e+00 -1.364477548e+00 4.06 -1.344418695e+00 -1.344418695e+00 4.08 -1.324195993e+00 -1.324195993e+00 4.10 -1.303804594e+00 -1.303804594e+00 4.12 -1.283264733e+00 -1.283264733e+00 4.14 -1.262596421e+00 -1.262596421e+00 4.16 -1.241817246e+00 -1.241817246e+00 4.18 -1.220942586e+00 -1.220942586e+00 4.20 -1.199985805e+00 -1.199985805e+00 4.22 -1.178958446e+00 -1.178958446e+00 4.24 -1.157870414e+00 -1.157870414e+00 4.26 -1.136730153e+00 -1.136730153e+00 4.28 -1.115544829e+00 -1.115544829e+00 4.30 -1.094320503e+00 -1.094320503e+00 4.32 -1.073062185e+00 -1.073062185e+00 4.34 -1.051774378e+00 -1.051774378e+00 4.36 -1.030460915e+00 -1.030460915e+00 4.38 -1.009125206e+00 -1.009125206e+00 4.40 -9.877704379e-01 -9.877704379e-01 4.42 -9.663997499e-01 -9.663997499e-01 4.44 -9.450164021e-01 -9.450164021e-01 4.46 -9.236239406e-01 -9.236239406e-01 4.48 -9.022263534e-01 -9.022263534e-01 4.50 -8.808282186e-01 -8.808282186e-01 4.52 -8.594698455e-01 -8.594698455e-01 4.54 -8.381362043e-01 -8.381362043e-01 4.56 -8.168119508e-01 -8.168119508e-01 4.58 -7.955064212e-01 -7.955064212e-01 4.60 -7.742299126e-01 -7.742299126e-01 4.62 -7.529935981e-01 -7.529935981e-01 4.64 -7.318086372e-01 -7.318086372e-01 4.66 -7.106895316e-01 -7.106895316e-01 4.68 -6.896472385e-01 -6.896472385e-01 4.70 -6.687019212e-01 -6.687019212e-01 4.72 -6.478699788e-01 -6.478699788e-01 4.74 -6.271686952e-01 -6.271686952e-01 4.76 -6.066161337e-01 -6.066161337e-01 4.78 -5.862310139e-01 -5.862310139e-01 4.80 -5.660325726e-01 -5.660325726e-01 4.82 -5.460404116e-01 -5.460404116e-01 4.84 -5.262743351e-01 -5.262743351e-01 4.86 -5.067541813e-01 -5.067541813e-01 4.88 -4.875151422e-01 -4.875151422e-01 4.90 -4.685727078e-01 -4.685727078e-01 4.92 -4.499301412e-01 -4.499301412e-01 4.94 -4.316061503e-01 -4.316061503e-01 4.96 -4.136186104e-01 -4.136186104e-01 4.98 -3.959844275e-01 -3.959844275e-01 5.00 -3.787194144e-01 -3.787194144e-01 5.02 -3.618381842e-01 -3.618381842e-01 5.04 -3.453540598e-01 -3.453540598e-01 5.06 -3.292790023e-01 -3.292790023e-01 5.08 -3.136235575e-01 -3.136235575e-01 5.10 -2.983968213e-01 -2.983968213e-01 5.12 -2.836064232e-01 -2.836064232e-01 5.14 -2.692585264e-01 -2.692585264e-01 5.16 -2.553578452e-01 -2.553578452e-01 5.18 -2.419076760e-01 -2.419076760e-01 5.20 -2.289099414e-01 -2.289099414e-01 5.22 -2.163652464e-01 -2.163652464e-01 5.24 -2.042729424e-01 -2.042729424e-01 5.26 -1.926311996e-01 -1.926311996e-01 5.28 -1.814370838e-01 -1.814370838e-01 5.30 -1.706866374e-01 -1.706866374e-01 5.32 -1.603749619e-01 -1.603749619e-01 5.34 -1.504963000e-01 -1.504963000e-01 5.36 -1.410441167e-01 -1.410441167e-01 5.38 -1.320111790e-01 -1.320111790e-01 5.40 -1.233896303e-01 -1.233896303e-01 5.42 -1.151710624e-01 -1.151710624e-01 5.44 -1.073465820e-01 -1.073465820e-01 5.46 -9.990687276e-02 -9.990687276e-02 5.48 -9.284225214e-02 -9.284225214e-02 5.50 -8.614272345e-02 -8.614272345e-02 5.52 -7.979808921e-02 -7.979808921e-02 5.54 -7.379790138e-02 -7.379790138e-02 5.56 -6.813135509e-02 -6.813135509e-02 5.58 -6.278763272e-02 -6.278763272e-02 5.60 -5.775580005e-02 -5.775580005e-02 5.62 -5.302483642e-02 -5.302483642e-02 5.64 -4.858366307e-02 -4.858366307e-02 5.66 -4.442116977e-02 -4.442116977e-02 5.68 -4.052624050e-02 -4.052624050e-02 5.70 -3.699815370e-02 -3.699815370e-02 5.72 -3.377937226e-02 -3.377937226e-02 5.74 -3.076641572e-02 -3.076641572e-02 5.76 -2.795217107e-02 -2.795217107e-02 5.78 -2.532922913e-02 -2.532922913e-02 5.80 -2.288993783e-02 -2.288993783e-02 5.82 -2.062645537e-02 -2.062645537e-02 5.84 -1.853080274e-02 -1.853080274e-02 5.86 -1.659491497e-02 -1.659491497e-02 5.88 -1.481069047e-02 -1.481069047e-02 5.90 -1.317003814e-02 -1.317003814e-02 5.92 -1.166492175e-02 -1.166492175e-02 5.94 -1.028740120e-02 -1.028740120e-02 5.96 -9.029670548e-03 -9.029670548e-03 5.98 -7.901440175e-03 -7.901440175e-03 6.00 -6.924434119e-03 -6.924434119e-03