# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Daw-M-S-Chandross-M--Cu-Ag-Au-Ni-Pd-Pt # implementation = 2023--Daw-M-S--Cu-Ag-Au-Ni-Pd-Pt--LAMMPS--ipr1 # composition = PdPt # 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 2026-08-31 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z B4--ZnS--wurtzit B4--ZnS--wurtzit L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan nan nan 0.68 nan nan nan nan 4.887114120e+06 4.887114120e+06 4.878372286e+06 4.878372286e+06 nan nan 0.70 nan nan nan nan 4.376610193e+06 4.376610193e+06 4.368725354e+06 4.368725354e+06 nan nan 0.72 nan nan nan nan 3.922727603e+06 3.922727603e+06 3.915609494e+06 3.915609494e+06 nan nan 0.74 nan nan nan nan 3.517968533e+06 3.517968533e+06 3.511542774e+06 3.511542774e+06 nan nan 0.76 nan nan nan nan 3.156037695e+06 3.156037695e+06 3.150211839e+06 3.150211839e+06 nan nan 0.78 4.983997509e+06 4.983997509e+06 nan nan 2.831531280e+06 2.831531280e+06 2.826241385e+06 2.826241385e+06 nan nan 0.80 4.525949564e+06 4.525949564e+06 nan nan 2.539856272e+06 2.539856272e+06 2.535035476e+06 2.535035476e+06 nan nan 0.82 4.112642919e+06 4.112642919e+06 nan nan 2.277070679e+06 2.277070679e+06 2.272668970e+06 2.272668970e+06 nan nan 0.84 3.738857157e+06 3.738857157e+06 nan nan 2.039760184e+06 2.039760184e+06 2.035759272e+06 2.035759272e+06 nan nan 0.86 3.400042202e+06 3.400042202e+06 4.788701642e+06 4.788701642e+06 1.825018815e+06 1.825018815e+06 1.821391889e+06 1.821391889e+06 nan nan 0.88 3.092301660e+06 3.092301660e+06 4.384475423e+06 4.384475423e+06 1.630315304e+06 1.630315304e+06 1.627046554e+06 1.627046554e+06 4.690991168e+06 4.690991168e+06 0.90 2.812255096e+06 2.812255096e+06 4.016315762e+06 4.016315762e+06 1.453460148e+06 1.453460148e+06 1.450500548e+06 1.450500548e+06 4.302794615e+06 4.302794615e+06 0.92 2.556940601e+06 2.556940601e+06 3.680375366e+06 3.680375366e+06 1.292537054e+06 1.292537054e+06 1.289830266e+06 1.289830266e+06 3.948483451e+06 3.948483451e+06 0.94 2.323752988e+06 2.323752988e+06 3.373267619e+06 3.373267619e+06 1.145840996e+06 1.145840996e+06 1.143361014e+06 1.143361014e+06 3.624504022e+06 3.624504022e+06 0.96 2.110400474e+06 2.110400474e+06 3.092007824e+06 3.092007824e+06 1.011879386e+06 1.011879386e+06 1.009615564e+06 1.009615564e+06 3.327744569e+06 3.327744569e+06 0.98 1.914906233e+06 1.914906233e+06 2.834016145e+06 2.834016145e+06 8.893621132e+05 8.893621132e+05 8.872945361e+05 8.872945361e+05 3.055481886e+06 3.055481886e+06 1.00 1.735525119e+06 1.735525119e+06 2.597006674e+06 2.597006674e+06 7.771472485e+05 7.771472485e+05 7.752554093e+05 7.752554093e+05 2.805313046e+06 2.805313046e+06 1.02 1.570654961e+06 1.570654961e+06 2.378968212e+06 2.378968212e+06 6.742285657e+05 6.742285657e+05 6.724945961e+05 6.724945961e+05 2.575096767e+06 2.575096767e+06 1.04 1.418913918e+06 1.418913918e+06 2.178077405e+06 2.178077405e+06 5.797037037e+05 5.797037037e+05 5.781222281e+05 5.781222281e+05 2.362934075e+06 2.362934075e+06 1.06 1.279073746e+06 1.279073746e+06 1.992717018e+06 1.992717018e+06 4.927716785e+05 4.927716785e+05 4.913383019e+05 4.913383019e+05 2.167134921e+06 2.167134921e+06 1.08 1.150030162e+06 1.150030162e+06 1.821479059e+06 1.821479059e+06 4.127275370e+05 4.127275370e+05 4.114276951e+05 4.114276951e+05 1.986197326e+06 1.986197326e+06 1.10 1.030790600e+06 1.030790600e+06 1.663071882e+06 1.663071882e+06 3.389327504e+05 3.389327504e+05 3.377541689e+05 3.377541689e+05 1.818766435e+06 1.818766435e+06 1.12 9.204900232e+05 9.204900232e+05 1.516362054e+06 1.516362054e+06 2.708202130e+05 2.708202130e+05 2.697562698e+05 2.697562698e+05 1.663646374e+06 1.663646374e+06 1.14 8.183547741e+05 8.183547741e+05 1.380338697e+06 1.380338697e+06 2.095762616e+05 2.095762616e+05 2.087238415e+05 2.087238415e+05 1.519773379e+06 1.519773379e+06 1.16 7.236919517e+05 7.236919517e+05 1.254075119e+06 1.254075119e+06 1.608607710e+05 1.608607710e+05 1.602319643e+05 1.602319643e+05 1.386188892e+06 1.386188892e+06 1.18 6.358654339e+05 6.358654339e+05 1.136753564e+06 1.136753564e+06 1.224433518e+05 1.224433518e+05 1.219788546e+05 1.219788546e+05 1.262031481e+06 1.262031481e+06 1.20 5.542858286e+05 5.542858286e+05 1.027643851e+06 1.027643851e+06 9.307867441e+04 9.307867441e+04 9.273670911e+04 9.273670911e+04 1.146512445e+06 1.146512445e+06 1.22 4.784399306e+05 4.784399306e+05 9.260780659e+05 9.260780659e+05 7.089411556e+04 7.089411556e+04 7.063689302e+04 7.063689302e+04 1.038917595e+06 1.038917595e+06 1.24 4.078617168e+05 4.078617168e+05 8.314225135e+05 8.314225135e+05 5.409209877e+04 5.409209877e+04 5.389695487e+04 5.389695487e+04 9.386084074e+05 9.386084074e+05 1.26 3.421244760e+05 3.421244760e+05 7.431288744e+05 7.431288744e+05 4.133909893e+04 4.133909893e+04 4.119058187e+04 4.119058187e+04 8.450104255e+05 8.450104255e+05 1.28 2.808484416e+05 2.808484416e+05 6.606956173e+05 6.606956173e+05 3.163852581e+04 3.163852581e+04 3.152659119e+04 3.152659119e+04 7.575953155e+05 7.575953155e+05 1.30 2.240014325e+05 2.240014325e+05 5.836762843e+05 5.836762843e+05 2.424718134e+04 2.424718134e+04 2.416338178e+04 2.416338178e+04 6.758791880e+05 6.758791880e+05 1.32 1.764303421e+05 1.764303421e+05 5.116471247e+05 5.116471247e+05 1.860565579e+04 1.860565579e+04 1.854345676e+04 1.854345676e+04 5.994278734e+05 5.994278734e+05 1.34 1.380014843e+05 1.380014843e+05 4.442231227e+05 4.442231227e+05 1.429265218e+04 1.429265218e+04 1.424719659e+04 1.424719659e+04 5.278499421e+05 5.278499421e+05 1.36 1.076943419e+05 1.076943419e+05 3.810692293e+05 3.810692293e+05 1.099093604e+04 1.099093604e+04 1.095811400e+04 1.095811400e+04 4.607815906e+05 4.607815906e+05 1.38 8.413681641e+04 8.413681641e+04 3.218773056e+05 3.218773056e+05 8.460185526e+03 8.460185526e+03 8.436773395e+03 8.436773395e+03 3.978909348e+05 3.978909348e+05 1.40 6.580097692e+04 6.580097692e+04 2.663659459e+05 2.663659459e+05 6.518205631e+03 6.518205631e+03 6.501527752e+03 6.501527752e+03 3.388804682e+05 3.388804682e+05 1.42 5.151127046e+04 5.151127046e+04 2.148355789e+05 2.148355789e+05 5.026478428e+03 5.026478428e+03 5.014421391e+03 5.014421391e+03 2.834789895e+05 2.834789895e+05 1.44 4.036137342e+04 4.036137342e+04 1.716034911e+05 1.716034911e+05 3.879351353e+03 3.879351353e+03 3.870572373e+03 3.870572373e+03 2.314331482e+05 2.314331482e+05 1.46 3.164994403e+04 3.164994403e+04 1.363363870e+05 1.363363870e+05 2.996380381e+03 2.996380381e+03 2.989992369e+03 2.989992369e+03 1.856336692e+05 1.856336692e+05 1.48 2.483533980e+04 2.483533980e+04 1.083446502e+05 1.083446502e+05 2.316186168e+03 2.316186168e+03 2.311511612e+03 2.311511612e+03 1.481530661e+05 1.481530661e+05 1.50 1.949940285e+04 1.949940285e+04 8.617448613e+04 8.617448613e+04 1.791713289e+03 1.791713289e+03 1.788277383e+03 1.788277383e+03 1.182510071e+05 1.182510071e+05 1.52 1.531694826e+04 1.531694826e+04 6.859513183e+04 6.859513183e+04 1.387009053e+03 1.387009053e+03 1.384493863e+03 1.384493863e+03 9.446313640e+04 9.446313640e+04 1.54 1.203624968e+04 1.203624968e+04 5.464201458e+04 5.464201458e+04 1.074555481e+03 1.074555481e+03 1.072707337e+03 1.072707337e+03 7.551708873e+04 7.551708873e+04 1.56 9.461305308e+03 9.461305308e+03 4.355650265e+04 4.355650265e+04 8.332016682e+02 8.332016682e+02 8.318317641e+02 8.318317641e+02 6.041138197e+04 6.041138197e+04 1.58 7.439107082e+03 7.439107082e+03 3.473974582e+04 3.473974582e+04 6.466622029e+02 6.466622029e+02 6.456371340e+02 6.456371340e+02 4.835625238e+04 4.835625238e+04 1.60 5.850217276e+03 5.850217276e+03 2.771846703e+04 2.771846703e+04 5.023574445e+02 5.023574445e+02 5.015964549e+02 5.015964549e+02 3.872732110e+04 3.872732110e+04 1.62 4.601296152e+03 4.601296152e+03 2.212299934e+04 2.212299934e+04 3.906669649e+02 3.906669649e+02 3.901107467e+02 3.901107467e+02 3.102970615e+04 3.102970615e+04 1.64 3.619045859e+03 3.619045859e+03 1.766140955e+04 1.766140955e+04 3.041838460e+02 3.041838460e+02 3.037831545e+02 3.037831545e+02 2.487107740e+04 2.487107740e+04 1.66 2.846241374e+03 2.846241374e+03 1.410216235e+04 1.410216235e+04 2.371830631e+02 2.371830631e+02 2.368929249e+02 2.368929249e+02 1.994067569e+04 1.994067569e+04 1.68 2.238152314e+03 2.238152314e+03 1.126139548e+04 1.126139548e+04 1.852376874e+02 1.852376874e+02 1.850271515e+02 1.850271515e+02 1.599129051e+04 1.599129051e+04 1.70 1.759649171e+03 1.759649171e+03 8.993251688e+03 8.993251688e+03 1.449349084e+02 1.449349084e+02 1.447819741e+02 1.447819741e+02 1.282615957e+04 1.282615957e+04 1.72 1.383080303e+03 1.383080303e+03 7.181807766e+03 7.181807766e+03 1.136376869e+02 1.136376869e+02 1.135247033e+02 1.135247033e+02 1.028855517e+04 1.028855517e+04 1.74 1.086704940e+03 1.086704940e+03 5.734793295e+03 5.734793295e+03 8.930597046e+01 8.930597046e+01 8.921625768e+01 8.921625768e+01 8.253321224e+03 8.253321224e+03 1.76 8.534849867e+02 8.534849867e+02 4.578710503e+03 4.578710503e+03 7.036166389e+01 7.036166389e+01 7.028222915e+01 7.028222915e+01 6.620230940e+03 6.620230940e+03 1.78 6.700096489e+02 6.700096489e+02 3.654975070e+03 3.654975070e+03 5.558421875e+01 5.558421875e+01 5.550793090e+01 5.550793090e+01 5.309484793e+03 5.309484793e+03 1.80 5.256931139e+02 5.256931139e+02 2.916782597e+03 2.916782597e+03 4.402877624e+01 4.402877624e+01 4.395282010e+01 4.395282010e+01 4.257330175e+03 4.257330175e+03 1.82 4.121665410e+02 4.121665410e+02 2.326667219e+03 2.326667219e+03 3.496363541e+01 3.496363541e+01 3.488851918e+01 3.488851918e+01 3.412656923e+03 3.412656923e+03 1.84 3.228974571e+02 3.228974571e+02 1.854973655e+03 1.854973655e+03 2.782711434e+01 2.782711434e+01 2.775376070e+01 2.775376070e+01 2.734572450e+03 2.734572450e+03 1.86 2.527412478e+02 2.527412478e+02 1.478030921e+03 1.478030921e+03 2.218554098e+01 2.218554098e+01 2.211470831e+01 2.211470831e+01 2.190264958e+03 2.190264958e+03 1.88 1.976367278e+02 1.976367278e+02 1.176899245e+03 1.176899245e+03 1.770364771e+01 1.770364771e+01 1.763591329e+01 1.763591329e+01 1.753389107e+03 1.753389107e+03 1.90 1.543785444e+02 1.543785444e+02 9.364192884e+02 9.364192884e+02 1.412238128e+01 1.412238128e+01 1.405815004e+01 1.405815004e+01 1.402818280e+03 1.402818280e+03 1.92 1.204356120e+02 1.204356120e+02 7.444387506e+02 7.444387506e+02 1.124138670e+01 1.124138670e+01 1.118098967e+01 1.118098967e+01 1.121591331e+03 1.121591331e+03 1.94 9.381190520e+01 9.381190520e+01 5.912254436e+02 5.912254436e+02 8.906220741e+00 8.906220741e+00 8.849916982e+00 8.849916982e+00 8.960753908e+02 8.960753908e+02 1.96 7.293786747e+01 7.293786747e+01 4.690193838e+02 4.690193838e+02 6.998388324e+00 6.998388324e+00 6.946218522e+00 6.946218522e+00 7.153109398e+02 7.153109398e+02 1.98 5.657722322e+01 5.657722322e+01 3.716100336e+02 3.716100336e+02 5.426500251e+00 5.426500251e+00 5.378332166e+00 5.378332166e+00 5.704698234e+02 5.704698234e+02 2.00 4.375622459e+01 4.375622459e+01 2.940212424e+02 2.940212424e+02 4.119989409e+00 4.119989409e+00 4.075595380e+00 4.075595380e+00 4.544521398e+02 4.544521398e+02 2.02 3.370855663e+01 3.370855663e+01 2.322667033e+02 2.322667033e+02 3.024376847e+00 3.024376847e+00 2.983483929e+00 2.983483929e+00 3.615720346e+02 3.615720346e+02 2.04 2.583172519e+01 2.583172519e+01 1.831539293e+02 1.831539293e+02 2.097595672e+00 2.097595672e+00 2.059919190e+00 2.059919190e+00 2.872584142e+02 2.872584142e+02 2.06 1.965253784e+01 1.965253784e+01 1.441270657e+02 1.441270657e+02 1.307139684e+00 1.307139684e+00 1.272406210e+00 1.272406210e+00 2.278417321e+02 2.278417321e+02 2.08 1.479978728e+01 1.479978728e+01 1.131407184e+02 1.131407184e+02 6.278546429e-01 6.278546429e-01 5.958156598e-01 5.958156598e-01 1.803634442e+02 1.803634442e+02 2.10 1.098264028e+01 1.098264028e+01 8.855656440e+01 8.855656440e+01 4.022993186e-02 4.022993186e-02 1.066163849e-02 1.066163849e-02 1.424578546e+02 1.424578546e+02 2.12 7.973546835e+00 7.973546835e+00 6.906417198e+01 6.906417198e+01 -4.709205032e-01 -4.709205032e-01 -4.982190233e-01 -4.982190233e-01 1.122241726e+02 1.122241726e+02 2.14 5.594730477e+00 5.594730477e+00 5.362027512e+01 5.362027512e+01 -9.174697686e-01 -9.174697686e-01 -9.426792245e-01 -9.426792245e-01 8.813343056e+01 8.813343056e+01 2.16 3.707515531e+00 3.707515531e+00 4.138925652e+01 4.138925652e+01 -1.308726313e+00 -1.308726313e+00 -1.332018845e+00 -1.332018845e+00 6.895646155e+01 6.895646155e+01 2.18 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