# 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 = PtTaW2 # 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 4.931893347e+02 4.931893347e+02 1.30 4.588836905e+02 4.588836905e+02 1.32 4.269832521e+02 4.269832521e+02 1.34 3.972879399e+02 3.972879399e+02 1.36 3.696302925e+02 3.696302925e+02 1.38 3.438653386e+02 3.438653386e+02 1.40 3.198617472e+02 3.198617472e+02 1.42 2.974967499e+02 2.974967499e+02 1.44 2.766548653e+02 2.766548653e+02 1.46 2.572292353e+02 2.572292353e+02 1.48 2.391229889e+02 2.391229889e+02 1.50 2.222481299e+02 2.222481299e+02 1.52 2.065221075e+02 2.065221075e+02 1.54 1.918646259e+02 1.918646259e+02 1.56 1.781967761e+02 1.781967761e+02 1.58 1.654422025e+02 1.654422025e+02 1.60 1.535286286e+02 1.535286286e+02 1.62 1.423886781e+02 1.423886781e+02 1.64 1.319601357e+02 1.319601357e+02 1.66 1.221862088e+02 1.221862088e+02 1.68 1.130159918e+02 1.130159918e+02 1.70 1.044049083e+02 1.044049083e+02 1.72 9.631478171e+01 9.631478171e+01 1.74 8.871331591e+01 8.871331591e+01 1.76 8.157311619e+01 8.157311619e+01 1.78 7.487066833e+01 7.487066833e+01 1.80 6.858552980e+01 6.858552980e+01 1.82 6.269956946e+01 6.269956946e+01 1.84 5.719600082e+01 5.719600082e+01 1.86 5.205825770e+01 5.205825770e+01 1.88 4.726902459e+01 4.726902459e+01 1.90 4.280969460e+01 4.280969460e+01 1.92 3.866031372e+01 3.866031372e+01 1.94 3.479997273e+01 3.479997273e+01 1.96 3.120940444e+01 3.120940444e+01 1.98 2.787068224e+01 2.787068224e+01 2.00 2.478842318e+01 2.478842318e+01 2.02 2.196819910e+01 2.196819910e+01 2.04 1.938408040e+01 1.938408040e+01 2.06 1.701311961e+01 1.701311961e+01 2.08 1.483515063e+01 1.483515063e+01 2.10 1.283243484e+01 1.283243484e+01 2.12 1.098929295e+01 1.098929295e+01 2.14 9.291786083e+00 9.291786083e+00 2.16 7.727486948e+00 7.727486948e+00 2.18 6.285338663e+00 6.285338663e+00 2.20 4.955561138e+00 4.955561138e+00 2.22 3.729554627e+00 3.729554627e+00 2.24 2.599769847e+00 2.599769847e+00 2.26 1.559544110e+00 1.559544110e+00 2.28 6.029232706e-01 6.029232706e-01 2.30 -2.755060225e-01 -2.755060225e-01 2.32 -1.080755413e+00 -1.080755413e+00 2.34 -1.817536423e+00 -1.817536423e+00 2.36 -2.490324443e+00 -2.490324443e+00 2.38 -3.103391169e+00 -3.103391169e+00 2.40 -3.660815097e+00 -3.660815097e+00 2.42 -4.166480544e+00 -4.166480544e+00 2.44 -4.624074279e+00 -4.624074279e+00 2.46 -5.037085726e+00 -5.037085726e+00 2.48 -5.408812635e+00 -5.408812635e+00 2.50 -5.742369314e+00 -5.742369314e+00 2.52 -6.040690602e+00 -6.040690602e+00 2.54 -6.306524283e+00 -6.306524283e+00 2.56 -6.542409745e+00 -6.542409745e+00 2.58 -6.750649499e+00 -6.750649499e+00 2.60 -6.933287006e+00 -6.933287006e+00 2.62 -7.092097825e+00 -7.092097825e+00 2.64 -7.228479427e+00 -7.228479427e+00 2.66 -7.343830498e+00 -7.343830498e+00 2.68 -7.439482358e+00 -7.439482358e+00 2.70 -7.516642426e+00 -7.516642426e+00 2.72 -7.576368115e+00 -7.576368115e+00 2.74 -7.619738195e+00 -7.619738195e+00 2.76 -7.647865987e+00 -7.647865987e+00 2.78 -7.661826640e+00 -7.661826640e+00 2.80 -7.662861891e+00 -7.662861891e+00 2.82 -7.652542465e+00 -7.652542465e+00 2.84 -7.631025607e+00 -7.631025607e+00 2.86 -7.598419224e+00 -7.598419224e+00 2.88 -7.554930327e+00 -7.554930327e+00 2.90 -7.500785811e+00 -7.500785811e+00 2.92 -7.436211732e+00 -7.436211732e+00 2.94 -7.361567265e+00 -7.361567265e+00 2.96 -7.277348762e+00 -7.277348762e+00 2.98 -7.184172088e+00 -7.184172088e+00 3.00 -7.082743176e+00 -7.082743176e+00 3.02 -6.973817952e+00 -6.973817952e+00 3.04 -6.858156066e+00 -6.858156066e+00 3.06 -6.736474975e+00 -6.736474975e+00 3.08 -6.609411005e+00 -6.609411005e+00 3.10 -6.477492409e+00 -6.477492409e+00 3.12 -6.341126724e+00 -6.341126724e+00 3.14 -6.200602226e+00 -6.200602226e+00 3.16 -6.056101352e+00 -6.056101352e+00 3.18 -5.907723118e+00 -5.907723118e+00 3.20 -5.755511278e+00 -5.755511278e+00 3.22 -5.599485317e+00 -5.599485317e+00 3.24 -5.439671793e+00 -5.439671793e+00 3.26 -5.276133997e+00 -5.276133997e+00 3.28 -5.108998311e+00 -5.108998311e+00 3.30 -4.938475942e+00 -4.938475942e+00 3.32 -4.764878995e+00 -4.764878995e+00 3.34 -4.588630107e+00 -4.588630107e+00 3.36 -4.410265123e+00 -4.410265123e+00 3.38 -4.230429923e+00 -4.230429923e+00 3.40 -4.050181729e+00 -4.050181729e+00 3.42 -3.871255220e+00 -3.871255220e+00 3.44 -3.695262415e+00 -3.695262415e+00 3.46 -3.523551626e+00 -3.523551626e+00 3.48 -3.357192239e+00 -3.357192239e+00 3.50 -3.196972707e+00 -3.196972707e+00 3.52 -3.043411511e+00 -3.043411511e+00 3.54 -2.896779691e+00 -2.896779691e+00 3.56 -2.757132656e+00 -2.757132656e+00 3.58 -2.624348338e+00 -2.624348338e+00 3.60 -2.498168494e+00 -2.498168494e+00 3.62 -2.378240132e+00 -2.378240132e+00 3.64 -2.264154453e+00 -2.264154453e+00 3.66 -2.155481363e+00 -2.155481363e+00 3.68 -2.051798314e+00 -2.051798314e+00 3.70 -1.952712842e+00 -1.952712842e+00 3.72 -1.857878647e+00 -1.857878647e+00 3.74 -1.767005455e+00 -1.767005455e+00 3.76 -1.679863082e+00 -1.679863082e+00 3.78 -1.596280347e+00 -1.596280347e+00 3.80 -1.516139604e+00 -1.516139604e+00 3.82 -1.439367817e+00 -1.439367817e+00 3.84 -1.365925254e+00 -1.365925254e+00 3.86 -1.295792926e+00 -1.295792926e+00 3.88 -1.228959986e+00 -1.228959986e+00 3.90 -1.165412167e+00 -1.165412167e+00 3.92 -1.105122187e+00 -1.105122187e+00 3.94 -1.048042804e+00 -1.048042804e+00 3.96 -9.941028038e-01 -9.941028038e-01 3.98 -9.432059797e-01 -9.432059797e-01 4.00 -8.952327982e-01 -8.952327982e-01 4.02 -8.500442538e-01 -8.500442538e-01 4.04 -8.074872941e-01 -8.074872941e-01 4.06 -7.674011370e-01 -7.674011370e-01 4.08 -7.296237610e-01 -7.296237610e-01 4.10 -6.939980025e-01 -6.939980025e-01 4.12 -6.603773899e-01 -6.603773899e-01 4.14 -6.286283956e-01 -6.286283956e-01 4.16 -5.986330804e-01 -5.986330804e-01 4.18 -5.702901811e-01 -5.702901811e-01 4.20 -5.435137193e-01 -5.435137193e-01 4.22 -5.182302954e-01 -5.182302954e-01 4.24 -4.943754794e-01 -4.943754794e-01 4.26 -4.718898251e-01 -4.718898251e-01 4.28 -4.507150547e-01 -4.507150547e-01 4.30 -4.307908850e-01 -4.307908850e-01 4.32 -4.120528120e-01 -4.120528120e-01 4.34 -3.944309830e-01 -3.944309830e-01 4.36 -3.778500988e-01 -3.778500988e-01 4.38 -3.622301519e-01 -3.622301519e-01 4.40 -3.474877339e-01 -3.474877339e-01 4.42 -3.335376201e-01 -3.335376201e-01 4.44 -3.202944182e-01 -3.202944182e-01 4.46 -3.076740914e-01 -3.076740914e-01 4.48 -2.955952487e-01 -2.955952487e-01 4.50 -2.839801622e-01 -2.839801622e-01 4.52 -2.727555491e-01 -2.727555491e-01 4.54 -2.618529226e-01 -2.618529226e-01 4.56 -2.512096996e-01 -2.512096996e-01 4.58 -2.407692937e-01 -2.407692937e-01 4.60 -2.304813457e-01 -2.304813457e-01 4.62 -2.203022355e-01 -2.203022355e-01 4.64 -2.101956395e-01 -2.101956395e-01 4.66 -2.001331449e-01 -2.001331449e-01 4.68 -1.900948984e-01 -1.900948984e-01 4.70 -1.800702381e-01 -1.800702381e-01 4.72 -1.700582295e-01 -1.700582295e-01 4.74 -1.600680055e-01 -1.600680055e-01 4.76 -1.501187965e-01 -1.501187965e-01 4.78 -1.402395462e-01 -1.402395462e-01 4.80 -1.304680258e-01 -1.304680258e-01 4.82 -1.208494101e-01 -1.208494101e-01 4.84 -1.114343261e-01 -1.114343261e-01 4.86 -1.022764715e-01 -1.022764715e-01 4.88 -9.342994945e-02 -9.342994945e-02 4.90 -8.494652748e-02 -8.494652748e-02 4.92 -7.687304790e-02 -7.687304790e-02 4.94 -6.924920857e-02 -6.924920857e-02 4.96 -6.210588935e-02 -6.210588935e-02 4.98 -5.546413294e-02 -5.546413294e-02 5.00 -4.933480974e-02 -4.933480974e-02 5.02 -4.371892114e-02 -4.371892114e-02 5.04 -3.860843524e-02 -3.860843524e-02 5.06 -3.398751238e-02 -3.398751238e-02 5.08 -2.983396427e-02 -2.983396427e-02 5.10 -2.612079855e-02 -2.612079855e-02 5.12 -2.281773024e-02 -2.281773024e-02 5.14 -1.989256364e-02 -1.989256364e-02 5.16 -1.731233165e-02 -1.731233165e-02 5.18 -1.504400384e-02 -1.504400384e-02 5.20 -1.305620300e-02 -1.305620300e-02 5.22 -1.131912445e-02 -1.131912445e-02 5.24 -9.804800460e-03 -9.804800460e-03 5.26 -8.487371563e-03 -8.487371563e-03 5.28 -7.343216676e-03 -7.343216676e-03 5.30 -6.350976218e-03 -6.350976218e-03 5.32 -5.491497961e-03 -5.491497961e-03 5.34 -4.747730079e-03 -4.747730079e-03 5.36 -4.104580904e-03 -4.104580904e-03 5.38 -3.548760334e-03 -3.548760334e-03 5.40 -3.068613975e-03 -3.068613975e-03 5.42 -2.653957942e-03 -2.653957942e-03 5.44 -2.295919665e-03 -2.295919665e-03 5.46 -1.986788160e-03 -1.986788160e-03 5.48 -1.719875718e-03 -1.719875718e-03 5.50 -1.489391936e-03 -1.489391936e-03 5.52 -1.290330258e-03 -1.290330258e-03 5.54 -1.118366699e-03 -1.118366699e-03 5.56 -9.697700854e-04 -9.697700854e-04 5.58 -8.413229926e-04 -8.413229926e-04 5.60 -7.302524240e-04 -7.302524240e-04 5.62 -6.341692895e-04 -6.341692895e-04 5.64 -5.510157361e-04 -5.510157361e-04 5.66 -4.790194380e-04 -4.790194380e-04 5.68 -4.166540169e-04 -4.166540169e-04 5.70 -3.626048330e-04 -3.626048330e-04 5.72 -3.157394626e-04 -3.157394626e-04 5.74 -2.750822523e-04 -2.750822523e-04 5.76 -2.397924054e-04 -2.397924054e-04 5.78 -2.091451279e-04 -2.091451279e-04 5.80 -1.825154132e-04 -1.825154132e-04 5.82 -1.593641042e-04 -1.593641042e-04 5.84 -1.392259144e-04 -1.392259144e-04 5.86 -1.216991361e-04 -1.216991361e-04 5.88 -1.064367976e-04 -1.064367976e-04 5.90 -9.313906501e-05 -9.313906501e-05 5.92 -8.154671418e-05 -8.154671418e-05 5.94 -7.143551949e-05 -7.143551949e-05 5.96 -6.261143084e-05 -6.261143084e-05 5.98 -5.490642649e-05 -5.490642649e-05 6.00 -4.817494616e-05 -4.817494616e-05