# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-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 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 1.494506593e+03 1.494506593e+03 nan nan 0.76 nan nan nan nan 1.347507646e+03 1.347507646e+03 nan nan 0.78 nan nan nan nan 1.217006575e+03 1.217006575e+03 nan nan 0.80 nan nan nan nan 1.100864315e+03 1.100864315e+03 nan nan 0.82 nan nan nan nan 9.972588900e+02 9.972588900e+02 nan nan 0.84 nan nan nan nan 9.046330634e+02 9.046330634e+02 nan nan 0.86 1.375766135e+03 1.375766135e+03 nan nan 8.216509775e+02 8.216509775e+02 nan nan 0.88 1.254102847e+03 1.254102847e+03 nan nan 7.471626185e+02 7.471626185e+02 nan nan 0.90 1.144486609e+03 1.144486609e+03 nan nan 6.801749542e+02 6.801749542e+02 nan nan 0.92 1.045550305e+03 1.045550305e+03 nan nan 6.198267587e+02 6.198267587e+02 nan nan 0.94 9.561045015e+02 9.561045015e+02 nan nan 5.653695266e+02 5.653695266e+02 nan nan 0.96 8.751117181e+02 8.751117181e+02 1.225752425e+03 1.225752425e+03 5.161509901e+02 5.161509901e+02 1.312877462e+03 1.312877462e+03 0.98 8.016646609e+02 8.016646609e+02 1.125686901e+03 1.125686901e+03 4.716012269e+02 4.716012269e+02 1.206482231e+03 1.206482231e+03 1.00 7.349668578e+02 7.349668578e+02 1.034671070e+03 1.034671070e+03 4.312203904e+02 4.312203904e+02 1.109681289e+03 1.109681289e+03 1.02 6.743174806e+02 6.743174806e+02 9.517739719e+02 9.517739719e+02 3.945693541e+02 3.945693541e+02 1.021488228e+03 1.021488228e+03 1.04 6.190991347e+02 6.190991347e+02 8.761733185e+02 8.761733185e+02 3.612610103e+02 3.612610103e+02 9.410326211e+02 9.410326211e+02 1.06 5.687654911e+02 5.687654911e+02 8.071425245e+02 8.071425245e+02 3.309535846e+02 3.309535846e+02 8.675443044e+02 8.675443044e+02 1.08 5.228325504e+02 5.228325504e+02 7.440373974e+02 7.440373974e+02 3.033447782e+02 3.033447782e+02 8.003404972e+02 8.003404972e+02 1.10 4.808707246e+02 4.808707246e+02 6.862851785e+02 6.862851785e+02 2.781661820e+02 2.781661820e+02 7.388143797e+02 7.388143797e+02 1.12 4.424977850e+02 4.424977850e+02 6.333762546e+02 6.333762546e+02 2.551793361e+02 2.551793361e+02 6.824258586e+02 6.824258586e+02 1.14 4.073729711e+02 4.073729711e+02 5.848558120e+02 5.848558120e+02 2.341721479e+02 2.341721479e+02 6.306930471e+02 6.306930471e+02 1.16 3.751916147e+02 3.751916147e+02 5.403172712e+02 5.403172712e+02 2.149552960e+02 2.149552960e+02 5.831850895e+02 5.831850895e+02 1.18 3.456809216e+02 3.456809216e+02 4.993967555e+02 4.993967555e+02 1.973596342e+02 1.973596342e+02 5.395160819e+02 5.395160819e+02 1.20 3.185962108e+02 3.185962108e+02 4.617678109e+02 4.617678109e+02 1.812338034e+02 1.812338034e+02 4.993397998e+02 4.993397998e+02 1.22 2.937178524e+02 2.937178524e+02 4.271366849e+02 4.271366849e+02 1.664419442e+02 1.664419442e+02 4.623451428e+02 4.623451428e+02 1.24 2.708483064e+02 2.708483064e+02 3.952389115e+02 3.952389115e+02 1.528620513e+02 1.528620513e+02 4.282522307e+02 4.282522307e+02 1.26 2.498095617e+02 2.498095617e+02 3.658361248e+02 3.658361248e+02 1.403843483e+02 1.403843483e+02 3.968086518e+02 3.968086518e+02 1.28 2.304409159e+02 2.304409159e+02 3.387133761e+02 3.387133761e+02 1.289102990e+02 1.289102990e+02 3.677865353e+02 3.677865353e+02 1.30 2.125973822e+02 2.125973822e+02 3.136762152e+02 3.136762152e+02 1.183511095e+02 1.183511095e+02 3.409798402e+02 3.409798402e+02 1.32 1.961475514e+02 1.961475514e+02 2.905483473e+02 2.905483473e+02 1.086264695e+02 1.086264695e+02 3.162021936e+02 3.162021936e+02 1.34 1.809726755e+02 1.809726755e+02 2.691702695e+02 2.691702695e+02 9.966392983e+01 9.966392983e+01 2.932846383e+02 2.932846383e+02 1.36 1.669650880e+02 1.669650880e+02 2.493971866e+02 2.493971866e+02 9.139792411e+01 9.139792411e+01 2.720736417e+02 2.720736417e+02 1.38 1.540270789e+02 1.540270789e+02 2.310975350e+02 2.310975350e+02 8.376910612e+01 8.376910612e+01 2.524298974e+02 2.524298974e+02 1.40 1.420698583e+02 1.420698583e+02 2.141515857e+02 2.141515857e+02 7.672366745e+01 7.672366745e+01 2.342266902e+02 2.342266902e+02 1.42 1.310126710e+02 1.310126710e+02 1.984501884e+02 1.984501884e+02 7.021276687e+01 7.021276687e+01 2.173486031e+02 2.173486031e+02 1.44 1.207818421e+02 1.207818421e+02 1.838938369e+02 1.838938369e+02 6.419197419e+01 6.419197419e+01 2.016902847e+02 2.016902847e+02 1.46 1.113102692e+02 1.113102692e+02 1.703918736e+02 1.703918736e+02 5.862096380e+01 5.862096380e+01 1.871555541e+02 1.871555541e+02 1.48 1.025369409e+02 1.025369409e+02 1.578613776e+02 1.578613776e+02 5.346293293e+01 5.346293293e+01 1.736566657e+02 1.736566657e+02 1.50 9.440605296e+01 9.440605296e+01 1.462266098e+02 1.462266098e+02 4.868443487e+01 4.868443487e+01 1.611133845e+02 1.611133845e+02 1.52 8.686669413e+01 8.686669413e+01 1.354183032e+02 1.354183032e+02 4.425501847e+01 4.425501847e+01 1.494522033e+02 1.494522033e+02 1.54 7.987236754e+01 7.987236754e+01 1.253730177e+02 1.253730177e+02 4.014689530e+01 4.014689530e+01 1.386059062e+02 1.386059062e+02 1.56 7.338050063e+01 7.338050063e+01 1.160325208e+02 1.160325208e+02 3.633470349e+01 3.633470349e+01 1.285128597e+02 1.285128597e+02 1.58 6.735214276e+01 6.735214276e+01 1.073433176e+02 1.073433176e+02 3.279994126e+01 3.279994126e+01 1.191165033e+02 1.191165033e+02 1.60 6.175162463e+01 6.175162463e+01 9.925641816e+01 9.925641816e+01 2.952734191e+01 2.952734191e+01 1.103649196e+02 1.103649196e+02 1.62 5.654622133e+01 5.654622133e+01 9.172692757e+01 9.172692757e+01 2.650349344e+01 2.650349344e+01 1.022103686e+02 1.022103686e+02 1.64 5.170584307e+01 5.170584307e+01 8.471356250e+01 8.471356250e+01 2.371019613e+01 2.371019613e+01 9.460897892e+01 9.460897892e+01 1.66 4.720297130e+01 4.720297130e+01 7.817830850e+01 7.817830850e+01 2.113023930e+01 2.113023930e+01 8.752038590e+01 8.752038590e+01 1.68 4.301233071e+01 4.301233071e+01 7.208622096e+01 7.208622096e+01 1.875524799e+01 1.875524799e+01 8.090742438e+01 8.090742438e+01 1.70 3.911063146e+01 3.911063146e+01 6.640511409e+01 6.640511409e+01 1.656955726e+01 1.656955726e+01 7.473587125e+01 7.473587125e+01 1.72 3.548052730e+01 3.548052730e+01 6.110532306e+01 6.110532306e+01 1.456054864e+01 1.456054864e+01 6.897417675e+01 6.897417675e+01 1.74 3.210634462e+01 3.210634462e+01 5.615949097e+01 5.615949097e+01 1.271645048e+01 1.271645048e+01 6.359313860e+01 6.359313860e+01 1.76 2.897634372e+01 2.897634372e+01 5.154237513e+01 5.154237513e+01 1.102625741e+01 1.102625741e+01 5.856584658e+01 5.856584658e+01 1.78 2.607327091e+01 2.607327091e+01 4.723069285e+01 4.723069285e+01 9.479480072e+00 9.479480072e+00 5.386748983e+01 5.386748983e+01 1.80 2.338041297e+01 2.338041297e+01 4.320280804e+01 4.320280804e+01 8.066436834e+00 8.066436834e+00 4.947509983e+01 4.947509983e+01 1.82 2.088997851e+01 2.088997851e+01 3.943881875e+01 3.943881875e+01 6.778102513e+00 6.778102513e+00 4.536745508e+01 4.536745508e+01 1.84 1.858679371e+01 1.858679371e+01 3.592463118e+01 3.592463118e+01 5.605900054e+00 5.605900054e+00 4.152490837e+01 4.152490837e+01 1.86 1.645864232e+01 1.645864232e+01 3.264630606e+01 3.264630606e+01 4.541725917e+00 4.541725917e+00 3.792926009e+01 3.792926009e+01 1.88 1.449406911e+01 1.449406911e+01 2.959350335e+01 2.959350335e+01 3.577677533e+00 3.577677533e+00 3.456826565e+01 3.456826565e+01 1.90 1.268229851e+01 1.268229851e+01 2.674960958e+01 2.674960958e+01 2.706241706e+00 2.706241706e+00 3.142909511e+01 3.142909511e+01 1.92 1.101337739e+01 1.101337739e+01 2.410762858e+01 2.410762858e+01 1.921369788e+00 1.921369788e+00 2.850035732e+01 2.850035732e+01 1.94 9.477929389e+00 9.477929389e+00 2.165308839e+01 2.165308839e+01 1.216157350e+00 1.216157350e+00 2.577518623e+01 2.577518623e+01 1.96 8.067155323e+00 8.067155323e+00 1.937419838e+01 1.937419838e+01 5.844167721e-01 5.844167721e-01 2.323946505e+01 2.323946505e+01 1.98 6.772790494e+00 6.772790494e+00 1.725989035e+01 1.725989035e+01 2.028884234e-02 2.028884234e-02 2.088144515e+01 2.088144515e+01 2.00 5.587065811e+00 5.587065811e+00 1.529977211e+01 1.529977211e+01 -4.817664750e-01 -4.817664750e-01 1.869008488e+01 1.869008488e+01 2.02 4.502672517e+00 4.502672517e+00 1.348408408e+01 1.348408408e+01 -9.269768898e-01 -9.269768898e-01 1.665508342e+01 1.665508342e+01 2.04 3.512730381e+00 3.512730381e+00 1.180365884e+01 1.180365884e+01 -1.320263049e+00 -1.320263049e+00 1.476664135e+01 1.476664135e+01 2.06 2.610759076e+00 2.610759076e+00 1.024976661e+01 1.024976661e+01 -1.666242980e+00 -1.666242980e+00 1.301561793e+01 1.301561793e+01 2.08 1.790765765e+00 1.790765765e+00 8.814146431e+00 8.814146431e+00 -1.969014747e+00 -1.969014747e+00 1.139345401e+01 1.139345401e+01 2.10 1.047294254e+00 1.047294254e+00 7.489369363e+00 7.489369363e+00 -2.232255320e+00 -2.232255320e+00 9.892068752e+00 9.892068752e+00 2.12 3.745689012e-01 3.745689012e-01 6.267971248e+00 6.267971248e+00 -2.460597727e+00 -2.460597727e+00 8.503854405e+00 8.503854405e+00 2.14 -2.325354905e-01 -2.325354905e-01 5.143336408e+00 5.143336408e+00 -2.657241785e+00 -2.657241785e+00 7.221624583e+00 7.221624583e+00 2.16 -7.788411492e-01 -7.788411492e-01 4.109298634e+00 4.109298634e+00 -2.825323097e+00 -2.825323097e+00 6.038522216e+00 6.038522216e+00 2.18 -1.269869972e+00 -1.269869972e+00 3.159939284e+00 3.159939284e+00 -2.967766869e+00 -2.967766869e+00 4.948299865e+00 4.948299865e+00 2.20 -1.709203929e+00 -1.709203929e+00 2.289690433e+00 2.289690433e+00 -3.087246108e+00 -3.087246108e+00 3.944984009e+00 3.944984009e+00 2.22 -2.100630209e+00 -2.100630209e+00 1.493314103e+00 1.493314103e+00 -3.186194421e+00 -3.186194421e+00 3.022950106e+00 3.022950106e+00 2.24 -2.447899300e+00 -2.447899300e+00 7.662309180e-01 7.662309180e-01 -3.266819776e+00 -3.266819776e+00 2.176902628e+00 2.176902628e+00 2.26 -2.754255641e+00 -2.754255641e+00 1.036066716e-01 1.036066716e-01 -3.331118935e+00 -3.331118935e+00 1.401856379e+00 1.401856379e+00 2.28 -3.022833788e+00 -3.022833788e+00 -4.990222850e-01 -4.990222850e-01 -3.380891847e+00 -3.380891847e+00 6.933468725e-01 6.933468725e-01 2.30 -3.257132050e+00 -3.257132050e+00 -1.045828946e+00 -1.045828946e+00 -3.417678630e+00 -3.417678630e+00 4.675474148e-02 4.675474148e-02 2.32 -3.460033701e+00 -3.460033701e+00 -1.540813885e+00 -1.540813885e+00 -3.443158495e+00 -3.443158495e+00 -5.424518342e-01 -5.424518342e-01 2.34 -3.633701681e+00 -3.633701681e+00 -1.987417567e+00 -1.987417567e+00 -3.458483848e+00 -3.458483848e+00 -1.077845808e+00 -1.077845808e+00 2.36 -3.781145152e+00 -3.781145152e+00 -2.389044933e+00 -2.389044933e+00 -3.464814539e+00 -3.464814539e+00 -1.563094188e+00 -1.563094188e+00 2.38 -3.905701695e+00 -3.905701695e+00 -2.748893776e+00 -2.748893776e+00 -3.463187038e+00 -3.463187038e+00 -2.001650597e+00 -2.001650597e+00 2.40 -4.009552258e+00 -4.009552258e+00 -3.069836473e+00 -3.069836473e+00 -3.454525198e+00 -3.454525198e+00 -2.396760742e+00 -2.396760742e+00 2.42 -4.093615617e+00 -4.093615617e+00 -3.354321225e+00 -3.354321225e+00 -3.439651837e+00 -3.439651837e+00 -2.751473615e+00 -2.751473615e+00 2.44 -4.159718843e+00 -4.159718843e+00 -3.605478030e+00 -3.605478030e+00 -3.419339817e+00 -3.419339817e+00 -3.068263969e+00 -3.068263969e+00 2.46 -4.209548655e+00 -4.209548655e+00 -3.825790201e+00 -3.825790201e+00 -3.393321694e+00 -3.393321694e+00 -3.350297732e+00 -3.350297732e+00 2.48 -4.244659952e+00 -4.244659952e+00 -4.017584237e+00 -4.017584237e+00 -3.362393214e+00 -3.362393214e+00 -3.600163942e+00 -3.600163942e+00 2.50 -4.266394795e+00 -4.266394795e+00 -4.182962462e+00 -4.182962462e+00 -3.327836513e+00 -3.327836513e+00 -3.820074784e+00 -3.820074784e+00 2.52 -4.275706244e+00 -4.275706244e+00 -4.323636026e+00 -4.323636026e+00 -3.290100749e+00 -3.290100749e+00 -4.012248335e+00 -4.012248335e+00 2.54 -4.274270918e+00 -4.274270918e+00 -4.441923790e+00 -4.441923790e+00 -3.249591381e+00 -3.249591381e+00 -4.178762252e+00 -4.178762252e+00 2.56 -4.263202906e+00 -4.263202906e+00 -4.539608367e+00 -4.539608367e+00 -3.206668459e+00 -3.206668459e+00 -4.321332313e+00 -4.321332313e+00 2.58 -4.243518496e+00 -4.243518496e+00 -4.618358579e+00 -4.618358579e+00 -3.161653349e+00 -3.161653349e+00 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