# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = WZr # 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 2023-04-18 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 4.206889953e+03 4.206889953e+03 nan nan 0.80 nan nan nan nan 3.450949890e+03 3.450949890e+03 nan nan 0.82 nan nan nan nan 2.840970703e+03 2.840970703e+03 nan nan 0.84 nan nan nan nan 2.354113684e+03 2.354113684e+03 nan nan 0.86 nan nan nan nan 1.961564560e+03 1.961564560e+03 nan nan 0.88 nan nan nan nan 1.636381671e+03 1.636381671e+03 nan nan 0.90 3.805435788e+03 3.805435788e+03 nan nan 1.379843243e+03 1.379843243e+03 nan nan 0.92 3.225541266e+03 3.225541266e+03 nan nan 1.170497537e+03 1.170497537e+03 nan nan 0.94 2.712551542e+03 2.712551542e+03 nan nan 9.939780671e+02 9.939780671e+02 nan nan 0.96 2.264523933e+03 2.264523933e+03 nan nan 8.397292036e+02 8.397292036e+02 nan nan 0.98 1.879559872e+03 1.879559872e+03 nan nan 7.123878623e+02 7.123878623e+02 nan nan 1.00 1.541699657e+03 1.541699657e+03 3.116277303e+03 3.116277303e+03 6.027144236e+02 6.027144236e+02 nan nan 1.02 1.261112555e+03 1.261112555e+03 2.553996803e+03 2.553996803e+03 5.107628240e+02 5.107628240e+02 3.186924731e+03 3.186924731e+03 1.04 1.045495691e+03 1.045495691e+03 2.106823717e+03 2.106823717e+03 4.358494476e+02 4.358494476e+02 2.685152746e+03 2.685152746e+03 1.06 8.807103632e+02 8.807103632e+02 1.743952244e+03 1.743952244e+03 3.708187917e+02 3.708187917e+02 2.244984102e+03 2.244984102e+03 1.08 7.457843695e+02 7.457843695e+02 1.460790328e+03 1.460790328e+03 3.165156720e+02 3.165156720e+02 1.871073583e+03 1.871073583e+03 1.10 6.296653301e+02 6.296653301e+02 1.246329511e+03 1.246329511e+03 2.717534614e+02 2.717534614e+02 1.552394184e+03 1.552394184e+03 1.12 5.334443545e+02 5.334443545e+02 1.068667301e+03 1.068667301e+03 2.319784600e+02 2.319784600e+02 1.282198109e+03 1.282198109e+03 1.14 4.526813018e+02 4.526813018e+02 9.087928882e+02 9.087928882e+02 1.962633637e+02 1.962633637e+02 1.059907912e+03 1.059907912e+03 1.16 3.849642920e+02 3.849642920e+02 7.720704758e+02 7.720704758e+02 1.656913207e+02 1.656913207e+02 8.774183196e+02 8.774183196e+02 1.18 3.326002247e+02 3.326002247e+02 6.604830154e+02 6.604830154e+02 1.406455222e+02 1.406455222e+02 7.265041196e+02 7.265041196e+02 1.20 2.896079068e+02 2.896079068e+02 5.654965304e+02 5.654965304e+02 1.201343169e+02 1.201343169e+02 6.035407395e+02 6.035407395e+02 1.22 2.474148082e+02 2.474148082e+02 4.818241463e+02 4.818241463e+02 1.032466885e+02 1.032466885e+02 5.063703037e+02 5.063703037e+02 1.24 2.083028550e+02 2.083028550e+02 4.087185420e+02 4.087185420e+02 8.904137787e+01 8.904137787e+01 4.288315829e+02 4.288315829e+02 1.26 1.735362217e+02 1.735362217e+02 3.441104535e+02 3.441104535e+02 7.635616147e+01 7.635616147e+01 3.674326261e+02 3.674326261e+02 1.28 1.425001583e+02 1.425001583e+02 2.904681126e+02 2.904681126e+02 6.548500271e+01 6.548500271e+01 3.185924558e+02 3.185924558e+02 1.30 1.162197337e+02 1.162197337e+02 2.447563149e+02 2.447563149e+02 5.643611673e+01 5.643611673e+01 2.812286397e+02 2.812286397e+02 1.32 9.513206498e+01 9.513206498e+01 2.035917908e+02 2.035917908e+02 4.891633573e+01 4.891633573e+01 2.511593195e+02 2.511593195e+02 1.34 7.914663494e+01 7.914663494e+01 1.686506699e+02 1.686506699e+02 4.292680040e+01 4.292680040e+01 2.247263564e+02 2.247263564e+02 1.36 6.739899848e+01 6.739899848e+01 1.405718059e+02 1.405718059e+02 3.833665409e+01 3.833665409e+01 1.995284707e+02 1.995284707e+02 1.38 5.814294366e+01 5.814294366e+01 1.189116315e+02 1.189116315e+02 3.493951465e+01 3.493951465e+01 1.756425644e+02 1.756425644e+02 1.40 5.093873659e+01 5.093873659e+01 1.022863851e+02 1.022863851e+02 3.245469355e+01 3.245469355e+01 1.536804979e+02 1.536804979e+02 1.42 4.519180412e+01 4.519180412e+01 8.965217668e+01 8.965217668e+01 3.065630381e+01 3.065630381e+01 1.337736254e+02 1.337736254e+02 1.44 3.992027494e+01 3.992027494e+01 7.983138289e+01 7.983138289e+01 2.932778359e+01 2.932778359e+01 1.159864571e+02 1.159864571e+02 1.46 3.515834442e+01 3.515834442e+01 7.092231048e+01 7.092231048e+01 2.809321551e+01 2.809321551e+01 1.006282009e+02 1.006282009e+02 1.48 3.091584818e+01 3.091584818e+01 6.281899874e+01 6.281899874e+01 2.678072984e+01 2.678072984e+01 8.723063415e+01 8.723063415e+01 1.50 2.696233858e+01 2.696233858e+01 5.577311332e+01 5.577311332e+01 2.541244194e+01 2.541244194e+01 7.548282370e+01 7.548282370e+01 1.52 2.345030276e+01 2.345030276e+01 4.996249520e+01 4.996249520e+01 2.402844650e+01 2.402844650e+01 6.517925932e+01 6.517925932e+01 1.54 2.043612064e+01 2.043612064e+01 4.533409633e+01 4.533409633e+01 2.265828846e+01 2.265828846e+01 5.652530796e+01 5.652530796e+01 1.56 1.788982472e+01 1.788982472e+01 4.149706966e+01 4.149706966e+01 2.132364864e+01 2.132364864e+01 4.953584983e+01 4.953584983e+01 1.58 1.579058931e+01 1.579058931e+01 3.843512809e+01 3.843512809e+01 2.003919167e+01 2.003919167e+01 4.392720904e+01 4.392720904e+01 1.60 1.413146522e+01 1.413146522e+01 3.601780533e+01 3.601780533e+01 1.877382001e+01 1.877382001e+01 3.916127234e+01 3.916127234e+01 1.62 1.303605206e+01 1.303605206e+01 3.426873008e+01 3.426873008e+01 1.753139645e+01 1.753139645e+01 3.525779181e+01 3.525779181e+01 1.64 1.251804699e+01 1.251804699e+01 3.263748124e+01 3.263748124e+01 1.621809685e+01 1.621809685e+01 3.203176390e+01 3.203176390e+01 1.66 1.239593680e+01 1.239593680e+01 3.047933533e+01 3.047933533e+01 1.474249160e+01 1.474249160e+01 2.925096753e+01 2.925096753e+01 1.68 1.261958045e+01 1.261958045e+01 2.792872717e+01 2.792872717e+01 1.315111123e+01 1.315111123e+01 2.681204333e+01 2.681204333e+01 1.70 1.290606860e+01 1.290606860e+01 2.517963967e+01 2.517963967e+01 1.149719030e+01 1.149719030e+01 2.474187035e+01 2.474187035e+01 1.72 1.307507147e+01 1.307507147e+01 2.244613893e+01 2.244613893e+01 9.834691349e+00 9.834691349e+00 2.302867008e+01 2.302867008e+01 1.74 1.302945483e+01 1.302945483e+01 1.983905611e+01 1.983905611e+01 8.213202301e+00 8.213202301e+00 2.160383415e+01 2.160383415e+01 1.76 1.271961848e+01 1.271961848e+01 1.742037179e+01 1.742037179e+01 6.673640263e+00 6.673640263e+00 2.044116101e+01 2.044116101e+01 1.78 1.214304506e+01 1.214304506e+01 1.528545209e+01 1.528545209e+01 5.245323835e+00 5.245323835e+00 1.951188699e+01 1.951188699e+01 1.80 1.133803446e+01 1.133803446e+01 1.347632985e+01 1.347632985e+01 3.945034873e+00 3.945034873e+00 1.869959220e+01 1.869959220e+01 1.82 1.036830679e+01 1.036830679e+01 1.199098266e+01 1.199098266e+01 2.778429162e+00 2.778429162e+00 1.786399810e+01 1.786399810e+01 1.84 9.257552589e+00 9.257552589e+00 1.080050033e+01 1.080050033e+01 1.743584652e+00 1.743584652e+00 1.700252538e+01 1.700252538e+01 1.86 8.061636218e+00 8.061636218e+00 9.869902446e+00 9.869902446e+00 8.357966408e-01 8.357966408e-01 1.614039614e+01 1.614039614e+01 1.88 6.837178731e+00 6.837178731e+00 9.169990672e+00 9.169990672e+00 5.143023172e-02 5.143023172e-02 1.523492504e+01 1.523492504e+01 1.90 5.610065182e+00 5.610065182e+00 8.660044044e+00 8.660044044e+00 -6.134558411e-01 -6.134558411e-01 1.426308527e+01 1.426308527e+01 1.92 4.438747816e+00 4.438747816e+00 8.344897559e+00 8.344897559e+00 -1.160101570e+00 -1.160101570e+00 1.326402856e+01 1.326402856e+01 1.94 3.364868250e+00 3.364868250e+00 8.214308477e+00 8.214308477e+00 -1.602407984e+00 -1.602407984e+00 1.224427799e+01 1.224427799e+01 1.96 2.407783509e+00 2.407783509e+00 8.101991245e+00 8.101991245e+00 -1.990993560e+00 -1.990993560e+00 1.122835369e+01 1.122835369e+01 1.98 1.569196452e+00 1.569196452e+00 7.945151092e+00 7.945151092e+00 -2.350039597e+00 -2.350039597e+00 1.023521118e+01 1.023521118e+01 2.00 8.390161101e-01 8.390161101e-01 7.724178058e+00 7.724178058e+00 -2.694628953e+00 -2.694628953e+00 9.260970803e+00 9.260970803e+00 2.02 2.007340383e-01 2.007340383e-01 7.423435362e+00 7.423435362e+00 -3.036847623e+00 -3.036847623e+00 8.324063508e+00 8.324063508e+00 2.04 -3.646671246e-01 -3.646671246e-01 7.030884234e+00 7.030884234e+00 -3.385162659e+00 -3.385162659e+00 7.439264159e+00 7.439264159e+00 2.06 -8.764375245e-01 -8.764375245e-01 6.523063829e+00 6.523063829e+00 -3.744098070e+00 -3.744098070e+00 6.615791463e+00 6.615791463e+00 2.08 -1.352959305e+00 -1.352959305e+00 5.840369410e+00 5.840369410e+00 -4.114241283e+00 -4.114241283e+00 5.857920196e+00 5.857920196e+00 2.10 -1.811108337e+00 -1.811108337e+00 4.992771649e+00 4.992771649e+00 -4.492585158e+00 -4.492585158e+00 5.165760629e+00 5.165760629e+00 2.12 -2.265479753e+00 -2.265479753e+00 4.010615214e+00 4.010615214e+00 -4.873176799e+00 -4.873176799e+00 4.532568053e+00 4.532568053e+00 2.14 -2.727219268e+00 -2.727219268e+00 2.933859002e+00 2.933859002e+00 -5.248009338e+00 -5.248009338e+00 3.923036950e+00 3.923036950e+00 2.16 -3.202496743e+00 -3.202496743e+00 1.806978532e+00 1.806978532e+00 -5.608062594e+00 -5.608062594e+00 3.309989091e+00 3.309989091e+00 2.18 -3.678918645e+00 -3.678918645e+00 6.740423099e-01 6.740423099e-01 -5.944378846e+00 -5.944378846e+00 2.685082338e+00 2.685082338e+00 2.20 -4.133735156e+00 -4.133735156e+00 -4.254913023e-01 -4.254913023e-01 -6.249055218e+00 -6.249055218e+00 2.047469985e+00 2.047469985e+00 2.22 -4.562489389e+00 -4.562489389e+00 -1.459859222e+00 -1.459859222e+00 -6.516045935e+00 -6.516045935e+00 1.397485005e+00 1.397485005e+00 2.24 -4.969960911e+00 -4.969960911e+00 -2.410561324e+00 -2.410561324e+00 -6.741694569e+00 -6.741694569e+00 7.333513469e-01 7.333513469e-01 2.26 -5.362293574e+00 -5.362293574e+00 -3.267780507e+00 -3.267780507e+00 -6.924954016e+00 -6.924954016e+00 4.990538128e-02 4.990538128e-02 2.28 -5.741434178e+00 -5.741434178e+00 -4.026600756e+00 -4.026600756e+00 -7.067294204e+00 -7.067294204e+00 -6.577464784e-01 -6.577464784e-01 2.30 -6.108826278e+00 -6.108826278e+00 -4.689950428e+00 -4.689950428e+00 -7.172081540e+00 -7.172081540e+00 -1.380143186e+00 -1.380143186e+00 2.32 -6.465382190e+00 -6.465382190e+00 -5.263890134e+00 -5.263890134e+00 -7.243021809e+00 -7.243021809e+00 -2.102915494e+00 -2.102915494e+00 2.34 -6.811468623e+00 -6.811468623e+00 -5.758271846e+00 -5.758271846e+00 -7.285868528e+00 -7.285868528e+00 -2.808280262e+00 -2.808280262e+00 2.36 -7.146907912e+00 -7.146907912e+00 -6.184938041e+00 -6.184938041e+00 -7.307015508e+00 -7.307015508e+00 -3.481091176e+00 -3.481091176e+00 2.38 -7.470996359e+00 -7.470996359e+00 -6.555704009e+00 -6.555704009e+00 -7.312651752e+00 -7.312651752e+00 -4.109793371e+00 -4.109793371e+00 2.40 -7.782542431e+00 -7.782542431e+00 -6.881221478e+00 -6.881221478e+00 -7.308239165e+00 -7.308239165e+00 -4.686839251e+00 -4.686839251e+00 2.42 -8.079927851e+00 -8.079927851e+00 -7.170548319e+00 -7.170548319e+00 -7.298167400e+00 -7.298167400e+00 -5.208615647e+00 -5.208615647e+00 2.44 -8.361193793e+00 -8.361193793e+00 -7.431263380e+00 -7.431263380e+00 -7.285600896e+00 -7.285600896e+00 -5.674984592e+00 -5.674984592e+00 2.46 -8.624152280e+00 -8.624152280e+00 -7.669882580e+00 -7.669882580e+00 -7.272504680e+00 -7.272504680e+00 -6.088570281e+00 -6.088570281e+00 2.48 -8.866519887e+00 -8.866519887e+00 -7.892319297e+00 -7.892319297e+00 -7.259813727e+00 -7.259813727e+00 -6.453931816e+00 -6.453931816e+00 2.50 -9.086067200e+00 -9.086067200e+00 -8.104178558e+00 -8.104178558e+00 -7.247697362e+00 -7.247697362e+00 -6.776747314e+00 -6.776747314e+00 2.52 -9.280773940e+00 -9.280773940e+00 -8.310757749e+00 -8.310757749e+00 -7.235865197e+00 -7.235865197e+00 -7.063105292e+00 -7.063105292e+00 2.54 -9.448976890e+00 -9.448976890e+00 -8.516718891e+00 -8.516718891e+00 -7.223863386e+00 -7.223863386e+00 -7.318960912e+00 -7.318960912e+00 2.56 -9.589496326e+00 -9.589496326e+00 -8.712928571e+00 -8.712928571e+00 -7.208397383e+00 -7.208397383e+00 -7.549373310e+00 -7.549373310e+00 2.58 -9.701727216e+00 -9.701727216e+00 -8.888801058e+00 -8.888801058e+00 -7.186755427e+00 -7.186755427e+00 -7.757491812e+00 -7.757491812e+00 2.60 -9.785683972e+00 -9.785683972e+00 -9.046926379e+00 -9.046926379e+00 -7.159471690e+00 -7.159471690e+00 -7.947234889e+00 -7.947234889e+00 2.62 -9.841992109e+00 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