# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Morse # implementation = 2013--Hale-L-M--Pd-Ag-H-Morse--LAMMPS--ipr1 # composition = AgPd # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan 4.123789505e+03 4.123789505e+03 nan nan 0.84 nan nan nan nan 3.765517500e+03 3.765517500e+03 nan nan 0.86 nan nan nan nan 3.441467963e+03 3.441467963e+03 nan nan 0.88 nan nan nan nan 3.144335904e+03 3.144335904e+03 nan nan 0.90 nan nan nan nan 2.871481472e+03 2.871481472e+03 nan nan 0.92 4.590663548e+03 4.590663548e+03 nan nan 2.621063320e+03 2.621063320e+03 nan nan 0.94 4.254121885e+03 4.254121885e+03 nan nan 2.388269937e+03 2.388269937e+03 nan nan 0.96 3.942671344e+03 3.942671344e+03 nan nan 2.172211104e+03 2.172211104e+03 nan nan 0.98 3.654543714e+03 3.654543714e+03 nan nan 1.972274301e+03 1.972274301e+03 nan nan 1.00 3.384691094e+03 3.384691094e+03 nan nan 1.788194804e+03 1.788194804e+03 nan nan 1.02 3.129787793e+03 3.129787793e+03 nan nan 1.618040749e+03 1.618040749e+03 nan nan 1.04 2.889751404e+03 2.889751404e+03 4.010498512e+03 4.010498512e+03 1.460810890e+03 1.460810890e+03 4.228398834e+03 4.228398834e+03 1.06 2.664676093e+03 2.664676093e+03 3.736138803e+03 3.736138803e+03 1.314027837e+03 1.314027837e+03 3.930482122e+03 3.930482122e+03 1.08 2.452322486e+03 2.452322486e+03 3.481185010e+03 3.481185010e+03 1.176863475e+03 1.176863475e+03 3.653509236e+03 3.653509236e+03 1.10 2.253493962e+03 2.253493962e+03 3.243336245e+03 3.243336245e+03 1.048882533e+03 1.048882533e+03 3.395868025e+03 3.395868025e+03 1.12 2.067876259e+03 2.067876259e+03 3.020457367e+03 3.020457367e+03 9.280194991e+02 9.280194991e+02 3.156159976e+03 3.156159976e+03 1.14 1.895486855e+03 1.895486855e+03 2.810322119e+03 2.810322119e+03 8.137693588e+02 8.137693588e+02 2.933556775e+03 2.933556775e+03 1.16 1.734651768e+03 1.734651768e+03 2.610642424e+03 2.610642424e+03 7.057430042e+02 7.057430042e+02 2.727239754e+03 2.727239754e+03 1.18 1.584243819e+03 1.584243819e+03 2.420000752e+03 2.420000752e+03 6.030595715e+02 6.030595715e+02 2.534787353e+03 2.534787353e+03 1.20 1.443625228e+03 1.443625228e+03 2.237399167e+03 2.237399167e+03 5.051171711e+02 5.051171711e+02 2.354432515e+03 2.354432515e+03 1.22 1.311123581e+03 1.311123581e+03 2.062893354e+03 2.062893354e+03 4.122119284e+02 4.122119284e+02 2.184789524e+03 2.184789524e+03 1.24 1.186195796e+03 1.186195796e+03 1.897362209e+03 1.897362209e+03 3.252129070e+02 3.252129070e+02 2.025048004e+03 2.025048004e+03 1.26 1.068881387e+03 1.068881387e+03 1.740180025e+03 1.740180025e+03 2.430086935e+02 2.430086935e+02 1.874255649e+03 1.874255649e+03 1.28 9.578269069e+02 9.578269069e+02 1.592164124e+03 1.592164124e+03 1.655306609e+02 1.655306609e+02 1.731064713e+03 1.731064713e+03 1.30 8.522777856e+02 8.522777856e+02 1.453505704e+03 1.453505704e+03 9.303051383e+01 9.303051383e+01 1.594643208e+03 1.594643208e+03 1.32 7.521408801e+02 7.521408801e+02 1.323665935e+03 1.323665935e+03 5.989682405e+01 5.989682405e+01 1.464554245e+03 1.464554245e+03 1.34 6.573208580e+02 6.573208580e+02 1.202151452e+03 1.202151452e+03 5.292546492e+01 5.292546492e+01 1.341066262e+03 1.341066262e+03 1.36 5.674591714e+02 5.674591714e+02 1.088300510e+03 1.088300510e+03 4.840265211e+01 4.840265211e+01 1.223922291e+03 1.223922291e+03 1.38 4.823794230e+02 4.823794230e+02 9.819018064e+02 9.819018064e+02 4.435216907e+01 4.435216907e+01 1.113095212e+03 1.113095212e+03 1.40 4.022495293e+02 4.022495293e+02 8.826754916e+02 8.826754916e+02 4.064338435e+01 4.064338435e+01 1.008802438e+03 1.008802438e+03 1.42 3.276587325e+02 3.276587325e+02 7.895538951e+02 7.895538951e+02 3.723782371e+01 3.723782371e+01 9.110041740e+02 9.110041740e+02 1.44 2.583261070e+02 2.583261070e+02 7.021869679e+02 7.021869679e+02 3.410706262e+01 3.410706262e+01 8.192322802e+02 8.192322802e+02 1.46 1.930167102e+02 1.930167102e+02 6.205141894e+02 6.205141894e+02 3.122630758e+01 3.122630758e+01 7.329531769e+02 7.329531769e+02 1.48 1.314787414e+02 1.314787414e+02 5.438916509e+02 5.438916509e+02 2.856605283e+01 2.856605283e+01 6.521124499e+02 6.521124499e+02 1.50 7.426542297e+01 7.426542297e+01 4.717303287e+02 4.717303287e+02 2.611175574e+01 2.611175574e+01 5.767332775e+02 5.767332775e+02 1.52 5.177902554e+01 5.177902554e+01 4.039987706e+02 4.039987706e+02 2.384617413e+01 2.384617413e+01 5.060422471e+02 5.060422471e+02 1.54 4.566693784e+01 4.566693784e+01 3.407303954e+02 3.407303954e+02 2.175555917e+01 2.175555917e+01 4.395471573e+02 4.395471573e+02 1.56 4.190418107e+01 4.190418107e+01 2.812177592e+02 2.812177592e+02 1.982784742e+01 1.982784742e+01 3.771238405e+02 3.771238405e+02 1.58 3.859284920e+01 3.859284920e+01 2.248721792e+02 2.248721792e+02 1.805083919e+01 1.805083919e+01 3.184020629e+02 3.184020629e+02 1.60 3.557647149e+01 3.557647149e+01 1.715746857e+02 1.715746857e+02 1.641325701e+01 1.641325701e+01 2.629282477e+02 2.629282477e+02 1.62 3.278811816e+01 3.278811816e+01 1.213069431e+02 1.213069431e+02 1.490584105e+01 1.490584105e+01 2.106043232e+02 2.106043232e+02 1.64 3.018942532e+01 3.018942532e+01 7.410088341e+01 7.410088341e+01 1.351586301e+01 1.351586301e+01 1.612879328e+02 1.612879328e+02 1.66 2.776491402e+01 2.776491402e+01 5.052004013e+01 5.052004013e+01 1.223681717e+01 1.223681717e+01 1.146824602e+02 1.146824602e+02 1.68 2.550370589e+01 2.550370589e+01 4.340956434e+01 4.340956434e+01 1.105999181e+01 1.105999181e+01 7.074908140e+01 7.074908140e+01 1.70 2.338784941e+01 2.338784941e+01 3.983736885e+01 3.983736885e+01 9.977707524e+00 9.977707524e+00 4.911263181e+01 4.911263181e+01 1.72 2.141077425e+01 2.141077425e+01 3.699796207e+01 3.699796207e+01 8.980976989e+00 8.980976989e+00 4.221503137e+01 4.221503137e+01 1.74 1.956267726e+01 1.956267726e+01 3.439090192e+01 3.439090192e+01 8.061137839e+00 8.061137839e+00 3.878410183e+01 3.878410183e+01 1.76 1.783653834e+01 1.783653834e+01 3.193073295e+01 3.193073295e+01 7.211747166e+00 7.211747166e+00 3.609049323e+01 3.609049323e+01 1.78 1.622646682e+01 1.622646682e+01 2.961604627e+01 2.961604627e+01 6.428150856e+00 6.428150856e+00 3.358880689e+01 3.358880689e+01 1.80 1.472565070e+01 1.472565070e+01 2.744110818e+01 2.744110818e+01 5.704363626e+00 5.704363626e+00 3.122109384e+01 3.122109384e+01 1.82 1.332786866e+01 1.332786866e+01 2.539597859e+01 2.539597859e+01 5.035127789e+00 5.035127789e+00 2.898894696e+01 2.898894696e+01 1.84 1.202861250e+01 1.202861250e+01 2.347287360e+01 2.347287360e+01 4.416466447e+00 4.416466447e+00 2.688680687e+01 2.688680687e+01 1.86 1.082328883e+01 1.082328883e+01 2.166713448e+01 2.166713448e+01 3.844603359e+00 3.844603359e+00 2.490747875e+01 2.490747875e+01 1.88 9.706148962e+00 9.706148962e+00 1.997258119e+01 1.997258119e+01 3.313560980e+00 3.313560980e+00 2.304219794e+01 2.304219794e+01 1.90 8.670650873e+00 8.670650873e+00 1.837583338e+01 1.837583338e+01 2.815301571e+00 2.815301571e+00 2.128370444e+01 2.128370444e+01 1.92 7.715321814e+00 7.715321814e+00 1.687384517e+01 1.687384517e+01 2.355677160e+00 2.355677160e+00 1.962584403e+01 1.962584403e+01 1.94 6.833467076e+00 6.833467076e+00 1.545849610e+01 1.545849610e+01 1.930225288e+00 1.930225288e+00 1.806386333e+01 1.806386333e+01 1.96 6.019235777e+00 6.019235777e+00 1.412350455e+01 1.412350455e+01 1.536252247e+00 1.536252247e+00 1.659451674e+01 1.659451674e+01 1.98 5.266832799e+00 5.266832799e+00 1.286327216e+01 1.286327216e+01 1.171248761e+00 1.171248761e+00 1.521153301e+01 1.521153301e+01 2.00 4.570513150e+00 4.570513150e+00 1.167333828e+01 1.167333828e+01 8.329540463e-01 8.329540463e-01 1.390664450e+01 1.390664450e+01 2.02 3.925656575e+00 3.925656575e+00 1.055104376e+01 1.055104376e+01 5.196064403e-01 5.196064403e-01 1.267851296e+01 1.267851296e+01 2.04 3.328726542e+00 3.328726542e+00 9.494474982e+00 9.494474982e+00 2.296886944e-01 2.296886944e-01 1.152224086e+01 1.152224086e+01 2.06 2.776077428e+00 2.776077428e+00 8.499549904e+00 8.499549904e+00 -3.828182847e-02 -3.828182847e-02 1.043319529e+01 1.043319529e+01 2.08 2.264298028e+00 2.264298028e+00 7.558771564e+00 7.558771564e+00 -2.855915695e-01 -2.855915695e-01 9.407162551e+00 9.407162551e+00 2.10 1.790357402e+00 1.790357402e+00 6.675704980e+00 6.675704980e+00 -5.134067894e-01 -5.134067894e-01 8.440757884e+00 8.440757884e+00 2.12 1.351731359e+00 1.351731359e+00 5.846805561e+00 5.846805561e+00 -7.228902038e-01 -7.228902038e-01 7.530997323e+00 7.530997323e+00 2.14 9.462172907e-01 9.462172907e-01 5.068794843e+00 5.068794843e+00 -9.153781090e-01 -9.153781090e-01 6.674572743e+00 6.674572743e+00 2.16 5.709453110e-01 5.709453110e-01 4.338629397e+00 4.338629397e+00 -1.092001538e+00 -1.092001538e+00 5.866669662e+00 5.866669662e+00 2.18 2.197700836e-01 2.197700836e-01 3.654002803e+00 3.654002803e+00 -1.253578577e+00 -1.253578577e+00 5.106073193e+00 5.106073193e+00 2.20 -1.074932506e-01 -1.074932506e-01 3.012782889e+00 3.012782889e+00 -1.400740300e+00 -1.400740300e+00 4.389560296e+00 4.389560296e+00 2.22 -4.089088253e-01 -4.089088253e-01 2.414404086e+00 2.414404086e+00 -1.533330083e+00 -1.533330083e+00 3.714819638e+00 3.714819638e+00 2.24 -6.873427751e-01 -6.873427751e-01 1.857273591e+00 1.857273591e+00 -1.651754272e+00 -1.651754272e+00 3.079805378e+00 3.079805378e+00 2.26 -9.444016972e-01 -9.444016972e-01 1.339476267e+00 1.339476267e+00 -1.756670240e+00 -1.756670240e+00 2.482780881e+00 2.482780881e+00 2.28 -1.181568163e+00 -1.181568163e+00 8.591705037e-01 8.591705037e-01 -1.848856569e+00 -1.848856569e+00 1.922183439e+00 1.922183439e+00 2.30 -1.400136178e+00 -1.400136178e+00 4.142815351e-01 4.142815351e-01 -1.929449229e+00 -1.929449229e+00 1.395807221e+00 1.395807221e+00 2.32 -1.601156627e+00 -1.601156627e+00 2.120581455e-03 2.120581455e-03 -1.999945553e+00 -1.999945553e+00 9.028815264e-01 9.028815264e-01 2.34 -1.785432618e+00 -1.785432618e+00 -3.770707223e-01 -3.770707223e-01 -2.058407008e+00 -2.058407008e+00 4.437638356e-01 4.437638356e-01 2.36 -1.953590725e+00 -1.953590725e+00 -7.249415868e-01 -7.249415868e-01 -2.105586681e+00 -2.105586681e+00 1.729704288e-02 1.729704288e-02 2.38 -2.106232875e+00 -2.106232875e+00 -1.042787331e+00 -1.042787331e+00 -2.141950528e+00 -2.141950528e+00 -3.767582078e-01 -3.767582078e-01 2.40 -2.244186792e+00 -2.244186792e+00 -1.331846613e+00 -1.331846613e+00 -2.167956552e+00 -2.167956552e+00 -7.382815777e-01 -7.382815777e-01 2.42 -2.368293350e+00 -2.368293350e+00 -1.593404438e+00 -1.593404438e+00 -2.184084354e+00 -2.184084354e+00 -1.068178924e+00 -1.068178924e+00 2.44 -2.478861750e+00 -2.478861750e+00 -1.829247570e+00 -1.829247570e+00 -2.191039982e+00 -2.191039982e+00 -1.367618850e+00 -1.367618850e+00 2.46 -2.576016584e+00 -2.576016584e+00 -2.041250527e+00 -2.041250527e+00 -2.189589723e+00 -2.189589723e+00 -1.638039790e+00 -1.638039790e+00 2.48 -2.660330560e+00 -2.660330560e+00 -2.231109559e+00 -2.231109559e+00 -2.180527565e+00 -2.180527565e+00 -1.881248727e+00 -1.881248727e+00 2.50 -2.732434960e+00 -2.732434960e+00 -2.400463662e+00 -2.400463662e+00 -2.164638884e+00 -2.164638884e+00 -2.099184475e+00 -2.099184475e+00 2.52 -2.792988047e+00 -2.792988047e+00 -2.550949650e+00 -2.550949650e+00 -2.142662834e+00 -2.142662834e+00 -2.293715649e+00 -2.293715649e+00 2.54 -2.842639711e+00 -2.842639711e+00 -2.684119648e+00 -2.684119648e+00 -2.115298890e+00 -2.115298890e+00 -2.466740961e+00 -2.466740961e+00 2.56 -2.882009162e+00 -2.882009162e+00 -2.801368457e+00 -2.801368457e+00 -2.083234892e+00 -2.083234892e+00 -2.620212798e+00 -2.620212798e+00 2.58 -2.911688377e+00 -2.911688377e+00 -2.903935890e+00 -2.903935890e+00 -2.047139872e+00 -2.047139872e+00 -2.756254675e+00 -2.756254675e+00 2.60 -2.932270099e+00 -2.932270099e+00 -2.992940127e+00 -2.992940127e+00 -2.007651627e+00 -2.007651627e+00 -2.874972288e+00 -2.874972288e+00 2.62 -2.944411205e+00 -2.944411205e+00 -3.069411475e+00 -3.069411475e+00 -1.965364543e+00 -1.965364543e+00 -2.977931223e+00 -2.977931223e+00 2.64 -2.948935665e+00 -2.948935665e+00 -3.134449154e+00 -3.134449154e+00 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