# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = Pd2TiW # 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 2024-04-11 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 3.820355107e+02 3.820355107e+02 1.30 3.543772244e+02 3.543772244e+02 1.32 3.287457046e+02 3.287457046e+02 1.34 3.049809276e+02 3.049809276e+02 1.36 2.829388714e+02 2.829388714e+02 1.38 2.624884092e+02 2.624884092e+02 1.40 2.435093104e+02 2.435093104e+02 1.42 2.258904550e+02 2.258904550e+02 1.44 2.095285592e+02 2.095285592e+02 1.46 1.943276856e+02 1.943276856e+02 1.48 1.801990598e+02 1.801990598e+02 1.50 1.670607693e+02 1.670607693e+02 1.52 1.548373445e+02 1.548373445e+02 1.54 1.434593475e+02 1.434593475e+02 1.56 1.328629123e+02 1.328629123e+02 1.58 1.229891462e+02 1.229891462e+02 1.60 1.137835831e+02 1.137835831e+02 1.62 1.051959515e+02 1.051959515e+02 1.64 9.718019363e+01 9.718019363e+01 1.66 8.969442837e+01 8.969442837e+01 1.68 8.270070123e+01 8.270070123e+01 1.70 7.616459662e+01 7.616459662e+01 1.72 7.005481529e+01 7.005481529e+01 1.74 6.434279702e+01 6.434279702e+01 1.76 5.900249791e+01 5.900249791e+01 1.78 5.401042677e+01 5.401042677e+01 1.80 4.934600005e+01 4.934600005e+01 1.82 4.499043895e+01 4.499043895e+01 1.84 4.092658211e+01 4.092658211e+01 1.86 3.715638242e+01 3.715638242e+01 1.88 3.367951767e+01 3.367951767e+01 1.90 3.047492410e+01 3.047492410e+01 1.92 2.752202947e+01 2.752202947e+01 1.94 2.480117674e+01 2.480117674e+01 1.96 2.229398724e+01 2.229398724e+01 1.98 1.998352673e+01 1.998352673e+01 2.00 1.785428009e+01 1.785428009e+01 2.02 1.589201633e+01 1.589201633e+01 2.04 1.408362196e+01 1.408362196e+01 2.06 1.241695098e+01 1.241695098e+01 2.08 1.088071568e+01 1.088071568e+01 2.10 9.464426044e+00 9.464426044e+00 2.12 8.158369169e+00 8.158369169e+00 2.14 6.953613736e+00 6.953613736e+00 2.16 5.842020919e+00 5.842020919e+00 2.18 4.816244078e+00 4.816244078e+00 2.20 3.869703344e+00 3.869703344e+00 2.22 2.996530091e+00 2.996530091e+00 2.24 2.191488935e+00 2.191488935e+00 2.26 1.449891710e+00 1.449891710e+00 2.28 7.675154013e-01 7.675154013e-01 2.30 1.405280895e-01 1.405280895e-01 2.32 -4.345808874e-01 -4.345808874e-01 2.34 -9.610672867e-01 -9.610672867e-01 2.36 -1.441991838e+00 -1.441991838e+00 2.38 -1.880237757e+00 -1.880237757e+00 2.40 -2.278546090e+00 -2.278546090e+00 2.42 -2.639721574e+00 -2.639721574e+00 2.44 -2.966485016e+00 -2.966485016e+00 2.46 -3.261464419e+00 -3.261464419e+00 2.48 -3.527185209e+00 -3.527185209e+00 2.50 -3.766046065e+00 -3.766046065e+00 2.52 -3.980284005e+00 -3.980284005e+00 2.54 -4.171870650e+00 -4.171870650e+00 2.56 -4.342333992e+00 -4.342333992e+00 2.58 -4.493001381e+00 -4.493001381e+00 2.60 -4.625066957e+00 -4.625066957e+00 2.62 -4.739606226e+00 -4.739606226e+00 2.64 -4.837599602e+00 -4.837599602e+00 2.66 -4.919971415e+00 -4.919971415e+00 2.68 -4.987631699e+00 -4.987631699e+00 2.70 -5.041345880e+00 -5.041345880e+00 2.72 -5.081854287e+00 -5.081854287e+00 2.74 -5.109889803e+00 -5.109889803e+00 2.76 -5.126176612e+00 -5.126176612e+00 2.78 -5.131428689e+00 -5.131428689e+00 2.80 -5.126346687e+00 -5.126346687e+00 2.82 -5.111521192e+00 -5.111521192e+00 2.84 -5.087427948e+00 -5.087427948e+00 2.86 -5.054576982e+00 -5.054576982e+00 2.88 -5.014066869e+00 -5.014066869e+00 2.90 -4.966512179e+00 -4.966512179e+00 2.92 -4.912198675e+00 -4.912198675e+00 2.94 -4.851501679e+00 -4.851501679e+00 2.96 -4.784871798e+00 -4.784871798e+00 2.98 -4.712818307e+00 -4.712818307e+00 3.00 -4.635891099e+00 -4.635891099e+00 3.02 -4.554662007e+00 -4.554662007e+00 3.04 -4.469739622e+00 -4.469739622e+00 3.06 -4.381783675e+00 -4.381783675e+00 3.08 -4.291402476e+00 -4.291402476e+00 3.10 -4.199127999e+00 -4.199127999e+00 3.12 -4.105407828e+00 -4.105407828e+00 3.14 -4.010603746e+00 -4.010603746e+00 3.16 -3.914996282e+00 -3.914996282e+00 3.18 -3.818794749e+00 -3.818794749e+00 3.20 -3.722150267e+00 -3.722150267e+00 3.22 -3.625170280e+00 -3.625170280e+00 3.24 -3.527933176e+00 -3.527933176e+00 3.26 -3.430502171e+00 -3.430502171e+00 3.28 -3.332937998e+00 -3.332937998e+00 3.30 -3.235310106e+00 -3.235310106e+00 3.32 -3.137706171e+00 -3.137706171e+00 3.34 -3.040239671e+00 -3.040239671e+00 3.36 -2.943055244e+00 -2.943055244e+00 3.38 -2.846331537e+00 -2.846331537e+00 3.40 -2.750281309e+00 -2.750281309e+00 3.42 -2.655148732e+00 -2.655148732e+00 3.44 -2.561203767e+00 -2.561203767e+00 3.46 -2.468734199e+00 -2.468734199e+00 3.48 -2.378035614e+00 -2.378035614e+00 3.50 -2.289400076e+00 -2.289400076e+00 3.52 -2.203104280e+00 -2.203104280e+00 3.54 -2.119398003e+00 -2.119398003e+00 3.56 -2.038493692e+00 -2.038493692e+00 3.58 -1.960558024e+00 -1.960558024e+00 3.60 -1.885706180e+00 -1.885706180e+00 3.62 -1.813999371e+00 -1.813999371e+00 3.64 -1.745445839e+00 -1.745445839e+00 3.66 -1.680005066e+00 -1.680005066e+00 3.68 -1.617594524e+00 -1.617594524e+00 3.70 -1.558098009e+00 -1.558098009e+00 3.72 -1.501374545e+00 -1.501374545e+00 3.74 -1.447266959e+00 -1.447266959e+00 3.76 -1.395609525e+00 -1.395609525e+00 3.78 -1.346234325e+00 -1.346234325e+00 3.80 -1.298976235e+00 -1.298976235e+00 3.82 -1.253676611e+00 -1.253676611e+00 3.84 -1.210185838e+00 -1.210185838e+00 3.86 -1.168364961e+00 -1.168364961e+00 3.88 -1.128086615e+00 -1.128086615e+00 3.90 -1.089235449e+00 -1.089235449e+00 3.92 -1.051708192e+00 -1.051708192e+00 3.94 -1.015413687e+00 -1.015413687e+00 3.96 -9.802725029e-01 -9.802725029e-01 3.98 -9.462168498e-01 -9.462168498e-01 4.00 -9.131902777e-01 -9.131902777e-01 4.02 -8.811473413e-01 -8.811473413e-01 4.04 -8.500531147e-01 -8.500531147e-01 4.06 -8.198824580e-01 -8.198824580e-01 4.08 -7.906189411e-01 -7.906189411e-01 4.10 -7.622533019e-01 -7.622533019e-01 4.12 -7.347818030e-01 -7.347818030e-01 4.14 -7.082036079e-01 -7.082036079e-01 4.16 -6.825186461e-01 -6.825186461e-01 4.18 -6.577251598e-01 -6.577251598e-01 4.20 -6.338175928e-01 -6.338175928e-01 4.22 -6.107849577e-01 -6.107849577e-01 4.24 -5.886098237e-01 -5.886098237e-01 4.26 -5.672679721e-01 -5.672679721e-01 4.28 -5.467286711e-01 -5.467286711e-01 4.30 -5.269554465e-01 -5.269554465e-01 4.32 -5.079071857e-01 -5.079071857e-01 4.34 -4.895394035e-01 -4.895394035e-01 4.36 -4.718055236e-01 -4.718055236e-01 4.38 -4.546580686e-01 -4.546580686e-01 4.40 -4.380496970e-01 -4.380496970e-01 4.42 -4.219340664e-01 -4.219340664e-01 4.44 -4.062665324e-01 -4.062665324e-01 4.46 -3.910047180e-01 -3.910047180e-01 4.48 -3.761089929e-01 -3.761089929e-01 4.50 -3.615429085e-01 -3.615429085e-01 4.52 -3.472736263e-01 -3.472736263e-01 4.54 -3.332723672e-01 -3.332723672e-01 4.56 -3.195148959e-01 -3.195148959e-01 4.58 -3.059820345e-01 -3.059820345e-01 4.60 -2.926601829e-01 -2.926601829e-01 4.62 -2.795418016e-01 -2.795418016e-01 4.64 -2.666257969e-01 -2.666257969e-01 4.66 -2.539177342e-01 -2.539177342e-01 4.68 -2.414298029e-01 -2.414298029e-01 4.70 -2.291804616e-01 -2.291804616e-01 4.72 -2.171937155e-01 -2.171937155e-01 4.74 -2.054980131e-01 -2.054980131e-01 4.76 -1.941247960e-01 -1.941247960e-01 4.78 -1.831067843e-01 -1.831067843e-01 4.80 -1.724760866e-01 -1.724760866e-01 4.82 -1.622625526e-01 -1.622625526e-01 4.84 -1.524918708e-01 -1.524918708e-01 4.86 -1.431844722e-01 -1.431844722e-01 4.88 -1.343546376e-01 -1.343546376e-01 4.90 -1.260101473e-01 -1.260101473e-01 4.92 -1.181524014e-01 -1.181524014e-01 4.94 -1.107769361e-01 -1.107769361e-01 4.96 -1.038742188e-01 -1.038742188e-01 4.98 -9.743059249e-02 -9.743059249e-02 5.00 -9.142924223e-02 -9.142924223e-02 5.02 -8.585108250e-02 -8.585108250e-02 5.04 -8.067533228e-02 -8.067533228e-02 5.06 -7.588036517e-02 -7.588036517e-02 5.08 -7.144426254e-02 -7.144426254e-02 5.10 -6.734475369e-02 -6.734475369e-02 5.12 -6.355945140e-02 -6.355945140e-02 5.14 -6.006603290e-02 -6.006603290e-02 5.16 -5.684234033e-02 -5.684234033e-02 5.18 -5.386649531e-02 -5.386649531e-02 5.20 -5.111749097e-02 -5.111749097e-02 5.22 -4.857499864e-02 -4.857499864e-02 5.24 -4.621951724e-02 -4.621951724e-02 5.26 -4.403253528e-02 -4.403253528e-02 5.28 -4.199665486e-02 -4.199665486e-02 5.30 -4.009567379e-02 -4.009567379e-02 5.32 -3.831462651e-02 -3.831462651e-02 5.34 -3.663978631e-02 -3.663978631e-02 5.36 -3.505863693e-02 -3.505863693e-02 5.38 -3.355982117e-02 -3.355982117e-02 5.40 -3.213307368e-02 -3.213307368e-02 5.42 -3.076914572e-02 -3.076914572e-02 5.44 -2.945972852e-02 -2.945972852e-02 5.46 -2.819738091e-02 -2.819738091e-02 5.48 -2.697546518e-02 -2.697546518e-02 5.50 -2.578809458e-02 -2.578809458e-02 5.52 -2.463009431e-02 -2.463009431e-02 5.54 -2.349697645e-02 -2.349697645e-02 5.56 -2.238493132e-02 -2.238493132e-02 5.58 -2.129082945e-02 -2.129082945e-02 5.60 -2.021223446e-02 -2.021223446e-02 5.62 -1.914742304e-02 -1.914742304e-02 5.64 -1.809540668e-02 -1.809540668e-02 5.66 -1.705594898e-02 -1.705594898e-02 5.68 -1.602957161e-02 -1.602957161e-02 5.70 -1.501754175e-02 -1.501754175e-02 5.72 -1.402183409e-02 -1.402183409e-02 5.74 -1.304506244e-02 -1.304506244e-02 5.76 -1.209037651e-02 -1.209037651e-02 5.78 -1.116125788e-02 -1.116125788e-02 5.80 -1.026148486e-02 -1.026148486e-02 5.82 -9.394941740e-03 -9.394941740e-03 5.84 -8.565375218e-03 -8.565375218e-03 5.86 -7.776208803e-03 -7.776208803e-03 5.88 -7.030377276e-03 -7.030377276e-03 5.90 -6.330193492e-03 -6.330193492e-03 5.92 -5.677256516e-03 -5.677256516e-03 5.94 -5.072405639e-03 -5.072405639e-03 5.96 -4.515720004e-03 -4.515720004e-03 5.98 -4.006559289e-03 -4.006559289e-03 6.00 -3.543637618e-03 -3.543637618e-03