# 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 = Pd2TiZr # 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 3.649044432e+02 3.649044432e+02 1.30 3.394721375e+02 3.394721375e+02 1.32 3.158666092e+02 3.158666092e+02 1.34 2.939441662e+02 2.939441662e+02 1.36 2.735721753e+02 2.735721753e+02 1.38 2.546286471e+02 2.546286471e+02 1.40 2.370022702e+02 2.370022702e+02 1.42 2.205921448e+02 2.205921448e+02 1.44 2.053071374e+02 2.053071374e+02 1.46 1.910646578e+02 1.910646578e+02 1.48 1.777891060e+02 1.777891060e+02 1.50 1.654107522e+02 1.654107522e+02 1.52 1.538652271e+02 1.538652271e+02 1.54 1.430930228e+02 1.430930228e+02 1.56 1.330388356e+02 1.330388356e+02 1.58 1.236507475e+02 1.236507475e+02 1.60 1.148798533e+02 1.148798533e+02 1.62 1.066805010e+02 1.066805010e+02 1.64 9.901092990e+01 9.901092990e+01 1.66 9.183359619e+01 9.183359619e+01 1.68 8.511497861e+01 8.511497861e+01 1.70 7.882491234e+01 7.882491234e+01 1.72 7.293566261e+01 7.293566261e+01 1.74 6.742106453e+01 6.742106453e+01 1.76 6.225606909e+01 6.225606909e+01 1.78 5.741679230e+01 5.741679230e+01 1.80 5.288086582e+01 5.288086582e+01 1.82 4.862772391e+01 4.862772391e+01 1.84 4.463913462e+01 4.463913462e+01 1.86 4.089851409e+01 4.089851409e+01 1.88 3.739116214e+01 3.739116214e+01 1.90 3.412225719e+01 3.412225719e+01 1.92 3.108515366e+01 3.108515366e+01 1.94 2.826377534e+01 2.826377534e+01 1.96 2.564316985e+01 2.564316985e+01 1.98 2.320953786e+01 2.320953786e+01 2.00 2.095015227e+01 2.095015227e+01 2.02 1.885320955e+01 1.885320955e+01 2.04 1.690769117e+01 1.690769117e+01 2.06 1.510327250e+01 1.510327250e+01 2.08 1.343027556e+01 1.343027556e+01 2.10 1.187966419e+01 1.187966419e+01 2.12 1.044301419e+01 1.044301419e+01 2.14 9.112483255e+00 9.112483255e+00 2.16 7.880764614e+00 7.880764614e+00 2.18 6.741041508e+00 6.741041508e+00 2.20 5.686961847e+00 5.686961847e+00 2.22 4.712608798e+00 4.712608798e+00 2.24 3.812483013e+00 3.812483013e+00 2.26 2.981492751e+00 2.981492751e+00 2.28 2.214939563e+00 2.214939563e+00 2.30 1.508519165e+00 1.508519165e+00 2.32 8.582844011e-01 8.582844011e-01 2.34 2.605983821e-01 2.605983821e-01 2.36 -2.879216511e-01 -2.879216511e-01 2.38 -7.904608703e-01 -7.904608703e-01 2.40 -1.250053024e+00 -1.250053024e+00 2.42 -1.669618154e+00 -1.669618154e+00 2.44 -2.051979425e+00 -2.051979425e+00 2.46 -2.399872821e+00 -2.399872821e+00 2.48 -2.715936126e+00 -2.715936126e+00 2.50 -3.002684297e+00 -3.002684297e+00 2.52 -3.262476230e+00 -3.262476230e+00 2.54 -3.497481889e+00 -3.497481889e+00 2.56 -3.709659207e+00 -3.709659207e+00 2.58 -3.900767174e+00 -3.900767174e+00 2.60 -4.072389809e+00 -4.072389809e+00 2.62 -4.225811826e+00 -4.225811826e+00 2.64 -4.362184941e+00 -4.362184941e+00 2.66 -4.482563387e+00 -4.482563387e+00 2.68 -4.587933099e+00 -4.587933099e+00 2.70 -4.679227214e+00 -4.679227214e+00 2.72 -4.757336281e+00 -4.757336281e+00 2.74 -4.823095557e+00 -4.823095557e+00 2.76 -4.877202069e+00 -4.877202069e+00 2.78 -4.920307108e+00 -4.920307108e+00 2.80 -4.952992752e+00 -4.952992752e+00 2.82 -4.975838356e+00 -4.975838356e+00 2.84 -4.989430703e+00 -4.989430703e+00 2.86 -4.994362081e+00 -4.994362081e+00 2.88 -4.991231630e+00 -4.991231630e+00 2.90 -4.980645462e+00 -4.980645462e+00 2.92 -4.963213561e+00 -4.963213561e+00 2.94 -4.939520179e+00 -4.939520179e+00 2.96 -4.910175330e+00 -4.910175330e+00 2.98 -4.876179197e+00 -4.876179197e+00 3.00 -4.837829108e+00 -4.837829108e+00 3.02 -4.795330599e+00 -4.795330599e+00 3.04 -4.748905536e+00 -4.748905536e+00 3.06 -4.698790844e+00 -4.698790844e+00 3.08 -4.645218320e+00 -4.645218320e+00 3.10 -4.588418553e+00 -4.588418553e+00 3.12 -4.528613413e+00 -4.528613413e+00 3.14 -4.466026982e+00 -4.466026982e+00 3.16 -4.400909451e+00 -4.400909451e+00 3.18 -4.333535857e+00 -4.333535857e+00 3.20 -4.264167282e+00 -4.264167282e+00 3.22 -4.193054674e+00 -4.193054674e+00 3.24 -4.120442937e+00 -4.120442937e+00 3.26 -4.046574022e+00 -4.046574022e+00 3.28 -3.971688560e+00 -3.971688560e+00 3.30 -3.896025401e+00 -3.896025401e+00 3.32 -3.819818655e+00 -3.819818655e+00 3.34 -3.743292529e+00 -3.743292529e+00 3.36 -3.666655142e+00 -3.666655142e+00 3.38 -3.590093013e+00 -3.590093013e+00 3.40 -3.513766775e+00 -3.513766775e+00 3.42 -3.437815013e+00 -3.437815013e+00 3.44 -3.362350134e+00 -3.362350134e+00 3.46 -3.287467406e+00 -3.287467406e+00 3.48 -3.213248671e+00 -3.213248671e+00 3.50 -3.139766833e+00 -3.139766833e+00 3.52 -3.067089024e+00 -3.067089024e+00 3.54 -2.995278053e+00 -2.995278053e+00 3.56 -2.924392099e+00 -2.924392099e+00 3.58 -2.854482971e+00 -2.854482971e+00 3.60 -2.785593581e+00 -2.785593581e+00 3.62 -2.717755372e+00 -2.717755372e+00 3.64 -2.650986468e+00 -2.650986468e+00 3.66 -2.585291031e+00 -2.585291031e+00 3.68 -2.520660064e+00 -2.520660064e+00 3.70 -2.457073534e+00 -2.457073534e+00 3.72 -2.394503527e+00 -2.394503527e+00 3.74 -2.332918045e+00 -2.332918045e+00 3.76 -2.272285034e+00 -2.272285034e+00 3.78 -2.212576256e+00 -2.212576256e+00 3.80 -2.153770646e+00 -2.153770646e+00 3.82 -2.095856780e+00 -2.095856780e+00 3.84 -2.038834148e+00 -2.038834148e+00 3.86 -1.982713022e+00 -1.982713022e+00 3.88 -1.927512912e+00 -1.927512912e+00 3.90 -1.873259856e+00 -1.873259856e+00 3.92 -1.819981501e+00 -1.819981501e+00 3.94 -1.767710223e+00 -1.767710223e+00 3.96 -1.716470078e+00 -1.716470078e+00 3.98 -1.666282381e+00 -1.666282381e+00 4.00 -1.617163324e+00 -1.617163324e+00 4.02 -1.569124602e+00 -1.569124602e+00 4.04 -1.522174737e+00 -1.522174737e+00 4.06 -1.476320619e+00 -1.476320619e+00 4.08 -1.431568816e+00 -1.431568816e+00 4.10 -1.387922510e+00 -1.387922510e+00 4.12 -1.345397501e+00 -1.345397501e+00 4.14 -1.303996335e+00 -1.303996335e+00 4.16 -1.263724829e+00 -1.263724829e+00 4.18 -1.224585827e+00 -1.224585827e+00 4.20 -1.186577662e+00 -1.186577662e+00 4.22 -1.149692874e+00 -1.149692874e+00 4.24 -1.113917375e+00 -1.113917375e+00 4.26 -1.079230155e+00 -1.079230155e+00 4.28 -1.045603530e+00 -1.045603530e+00 4.30 -1.013003832e+00 -1.013003832e+00 4.32 -9.813924223e-01 -9.813924223e-01 4.34 -9.507268613e-01 -9.507268613e-01 4.36 -9.209621154e-01 -9.209621154e-01 4.38 -8.920516892e-01 -8.920516892e-01 4.40 -8.639486281e-01 -8.639486281e-01 4.42 -8.366063665e-01 -8.366063665e-01 4.44 -8.099794274e-01 -8.099794274e-01 4.46 -7.840240026e-01 -7.840240026e-01 4.48 -7.586984487e-01 -7.586984487e-01 4.50 -7.339637404e-01 -7.339637404e-01 4.52 -7.097839170e-01 -7.097839170e-01 4.54 -6.861265485e-01 -6.861265485e-01 4.56 -6.629632339e-01 -6.629632339e-01 4.58 -6.402701302e-01 -6.402701302e-01 4.60 -6.180284894e-01 -6.180284894e-01 4.62 -5.962251645e-01 -5.962251645e-01 4.64 -5.748530267e-01 -5.748530267e-01 4.66 -5.539112245e-01 -5.539112245e-01 4.68 -5.334052090e-01 -5.334052090e-01 4.70 -5.133464574e-01 -5.133464574e-01 4.72 -4.937518438e-01 -4.937518438e-01 4.74 -4.746426421e-01 -4.746426421e-01 4.76 -4.560431875e-01 -4.560431875e-01 4.78 -4.379792725e-01 -4.379792725e-01 4.80 -4.204732381e-01 -4.204732381e-01 4.82 -4.035554044e-01 -4.035554044e-01 4.84 -3.872418396e-01 -3.872418396e-01 4.86 -3.715475358e-01 -3.715475358e-01 4.88 -3.564817497e-01 -3.564817497e-01 4.90 -3.420476120e-01 -3.420476120e-01 4.92 -3.282421854e-01 -3.282421854e-01 4.94 -3.150569048e-01 -3.150569048e-01 4.96 -3.024782935e-01 -3.024782935e-01 4.98 -2.904888319e-01 -2.904888319e-01 5.00 -2.790678608e-01 -2.790678608e-01 5.02 -2.681924220e-01 -2.681924220e-01 5.04 -2.578379734e-01 -2.578379734e-01 5.06 -2.479789531e-01 -2.479789531e-01 5.08 -2.385891974e-01 -2.385891974e-01 5.10 -2.296422428e-01 -2.296422428e-01 5.12 -2.211115532e-01 -2.211115532e-01 5.14 -2.129707100e-01 -2.129707100e-01 5.16 -2.051935288e-01 -2.051935288e-01 5.18 -1.977542055e-01 -1.977542055e-01 5.20 -1.906280117e-01 -1.906280117e-01 5.22 -1.837911169e-01 -1.837911169e-01 5.24 -1.772208120e-01 -1.772208120e-01 5.26 -1.708957617e-01 -1.708957617e-01 5.28 -1.647962300e-01 -1.647962300e-01 5.30 -1.589042694e-01 -1.589042694e-01 5.32 -1.532038688e-01 -1.532038688e-01 5.34 -1.476810539e-01 -1.476810539e-01 5.36 -1.423239360e-01 -1.423239360e-01 5.38 -1.371227031e-01 -1.371227031e-01 5.40 -1.320695491e-01 -1.320695491e-01 5.42 -1.271585375e-01 -1.271585375e-01 5.44 -1.223853994e-01 -1.223853994e-01 5.46 -1.177472721e-01 -1.177472721e-01 5.48 -1.132423882e-01 -1.132423882e-01 5.50 -1.088697348e-01 -1.088697348e-01 5.52 -1.046287081e-01 -1.046287081e-01 5.54 -1.005187886e-01 -1.005187886e-01 5.56 -9.653926490e-02 -9.653926490e-02 5.58 -9.268902774e-02 -9.268902774e-02 5.60 -8.896635319e-02 -8.896635319e-02 5.62 -8.536895377e-02 -8.536895377e-02 5.64 -8.189425425e-02 -8.189425425e-02 5.66 -7.853924034e-02 -7.853924034e-02 5.68 -7.530061086e-02 -7.530061086e-02 5.70 -7.217495083e-02 -7.217495083e-02 5.72 -6.915889309e-02 -6.915889309e-02 5.74 -6.624924678e-02 -6.624924678e-02 5.76 -6.344307726e-02 -6.344307726e-02 5.78 -6.073773003e-02 -6.073773003e-02 5.80 -5.813079904e-02 -5.813079904e-02 5.82 -5.562004719e-02 -5.562004719e-02 5.84 -5.320329248e-02 -5.320329248e-02 5.86 -5.087827694e-02 -5.087827694e-02 5.88 -4.864253665e-02 -4.864253665e-02 5.90 -4.649328959e-02 -4.649328959e-02 5.92 -4.442735477e-02 -4.442735477e-02 5.94 -4.244111152e-02 -4.244111152e-02 5.96 -4.053050208e-02 -4.053050208e-02 5.98 -3.869107637e-02 -3.869107637e-02 6.00 -3.691807341e-02 -3.691807341e-02