# 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 # implementation = 2004--Zhou-X-W--Cu-Ag-Au--LAMMPS--ipr1 # composition = AgAu # 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 nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan 7.240498267e+02 7.240498267e+02 nan nan 0.88 nan nan nan nan 6.602249405e+02 6.602249405e+02 nan nan 0.90 nan nan nan nan 6.026681418e+02 6.026681418e+02 nan nan 0.92 nan nan nan nan 5.506814916e+02 5.506814916e+02 nan nan 0.94 nan nan nan nan 5.036511826e+02 5.036511826e+02 nan nan 0.96 nan nan nan nan 4.610379280e+02 4.610379280e+02 nan nan 0.98 nan nan nan nan 4.223687319e+02 4.223687319e+02 nan nan 1.00 6.580365657e+02 6.580365657e+02 nan nan 3.872289321e+02 3.872289321e+02 nan nan 1.02 6.049789799e+02 6.049789799e+02 nan nan 3.552546014e+02 3.552546014e+02 nan nan 1.04 5.565438426e+02 5.565438426e+02 nan nan 3.261260063e+02 3.261260063e+02 nan nan 1.06 5.122812792e+02 5.122812792e+02 nan nan 2.995597452e+02 2.995597452e+02 nan nan 1.08 4.717898600e+02 4.717898600e+02 nan nan 2.753033782e+02 2.753033782e+02 nan nan 1.10 4.347109464e+02 4.347109464e+02 6.183266181e+02 6.183266181e+02 2.531317781e+02 2.531317781e+02 6.642059790e+02 6.642059790e+02 1.12 4.007240609e+02 4.007240609e+02 5.716068262e+02 5.716068262e+02 2.328447213e+02 2.328447213e+02 6.145271777e+02 6.145271777e+02 1.14 3.695430852e+02 3.695430852e+02 5.286520604e+02 5.286520604e+02 2.142643500e+02 2.142643500e+02 5.688263873e+02 5.688263873e+02 1.16 3.409123289e+02 3.409123289e+02 4.891270259e+02 4.891270259e+02 1.972324338e+02 1.972324338e+02 5.267484533e+02 5.267484533e+02 1.18 3.146028419e+02 3.146028419e+02 4.527290470e+02 4.527290470e+02 1.816070981e+02 1.816070981e+02 4.879742951e+02 4.879742951e+02 1.20 2.904089621e+02 2.904089621e+02 4.191836092e+02 4.191836092e+02 1.672598151e+02 1.672598151e+02 4.522167767e+02 4.522167767e+02 1.22 2.681452765e+02 2.681452765e+02 3.882424774e+02 3.882424774e+02 1.540741491e+02 1.540741491e+02 4.192167087e+02 4.192167087e+02 1.24 2.476441762e+02 2.476441762e+02 3.596818438e+02 3.596818438e+02 1.419452538e+02 1.419452538e+02 3.887400454e+02 3.887400454e+02 1.26 2.287540996e+02 2.287540996e+02 3.333004476e+02 3.333004476e+02 1.307792894e+02 1.307792894e+02 3.605748559e+02 3.605748559e+02 1.28 2.113378418e+02 2.113378418e+02 3.089169413e+02 3.089169413e+02 1.204922432e+02 1.204922432e+02 3.345292545e+02 3.345292545e+02 1.30 1.952707946e+02 1.952707946e+02 2.863670860e+02 2.863670860e+02 1.110083858e+02 1.110083858e+02 3.104283790e+02 3.104283790e+02 1.32 1.804398911e+02 1.804398911e+02 2.655016777e+02 2.655016777e+02 1.022593501e+02 1.022593501e+02 2.881130848e+02 2.881130848e+02 1.34 1.667426124e+02 1.667426124e+02 2.461850625e+02 2.461850625e+02 9.418354432e+01 9.418354432e+01 2.674388337e+02 2.674388337e+02 1.36 1.540856398e+02 1.540856398e+02 2.282932996e+02 2.282932996e+02 8.672522236e+01 8.672522236e+01 2.482745385e+02 2.482745385e+02 1.38 1.423836834e+02 1.423836834e+02 2.117132605e+02 2.117132605e+02 7.983372369e+01 7.983372369e+01 2.305014646e+02 2.305014646e+02 1.40 1.315586681e+02 1.315586681e+02 1.963412648e+02 1.963412648e+02 7.346253043e+01 7.346253043e+01 2.140117358e+02 2.140117358e+02 1.42 1.215393506e+02 1.215393506e+02 1.820825660e+02 1.820825660e+02 6.756885835e+01 6.756885835e+01 1.987070795e+02 1.987070795e+02 1.44 1.122608226e+02 1.122608226e+02 1.688508890e+02 1.688508890e+02 6.211340832e+01 6.211340832e+01 1.844974783e+02 1.844974783e+02 1.46 1.036638167e+02 1.036638167e+02 1.565675295e+02 1.565675295e+02 5.706030051e+01 5.706030051e+01 1.712998690e+02 1.712998690e+02 1.48 9.569454359e+01 9.569454359e+01 1.451611631e+02 1.451611631e+02 5.237722673e+01 5.237722673e+01 1.590378004e+02 1.590378004e+02 1.50 8.830388629e+01 8.830388629e+01 1.345665035e+02 1.345665035e+02 4.803500850e+01 4.803500850e+01 1.476405394e+02 1.476405394e+02 1.52 8.144715913e+01 8.144715913e+01 1.247233912e+02 1.247233912e+02 4.400720671e+01 4.400720671e+01 1.370428342e+02 1.370428342e+02 1.54 7.508391948e+01 7.508391948e+01 1.155763512e+02 1.155763512e+02 4.027111248e+01 4.027111248e+01 1.271848664e+02 1.271848664e+02 1.56 6.917713684e+01 6.917713684e+01 1.070735918e+02 1.070735918e+02 3.682019101e+01 3.682019101e+01 1.180114032e+02 1.180114032e+02 1.58 6.369294763e+01 6.369294763e+01 9.916698111e+01 9.916698111e+01 3.363634243e+01 3.363634243e+01 1.094717958e+02 1.094717958e+02 1.60 5.860010385e+01 5.860010385e+01 9.181198376e+01 9.181198376e+01 3.069835040e+01 3.069835040e+01 1.015195901e+02 1.015195901e+02 1.62 5.386948597e+01 5.386948597e+01 8.496727785e+01 8.496727785e+01 2.798886578e+01 2.798886578e+01 9.411201309e+01 9.411201309e+01 1.64 4.947416355e+01 4.947416355e+01 7.859505880e+01 7.859505880e+01 2.549059906e+01 2.549059906e+01 8.720996763e+01 8.720996763e+01 1.66 4.538915192e+01 4.538915192e+01 7.266057128e+01 7.266057128e+01 2.318698258e+01 2.318698258e+01 8.077736141e+01 8.077736141e+01 1.68 4.159149940e+01 4.159149940e+01 6.713195356e+01 6.713195356e+01 2.106285823e+01 2.106285823e+01 7.478090236e+01 7.478090236e+01 1.70 3.806026526e+01 3.806026526e+01 6.198006190e+01 6.198006190e+01 1.910435196e+01 1.910435196e+01 6.918983887e+01 6.918983887e+01 1.72 3.477616938e+01 3.477616938e+01 5.717804238e+01 5.717804238e+01 1.729867904e+01 1.729867904e+01 6.397561637e+01 6.397561637e+01 1.74 3.172144932e+01 3.172144932e+01 5.270113743e+01 5.270113743e+01 1.563406728e+01 1.563406728e+01 5.911177803e+01 5.911177803e+01 1.76 2.888172450e+01 2.888172450e+01 4.852644334e+01 4.852644334e+01 1.409960750e+01 1.409960750e+01 5.457373089e+01 5.457373089e+01 1.78 2.625466305e+01 2.625466305e+01 4.463274305e+01 4.463274305e+01 1.268516576e+01 1.268516576e+01 5.033865040e+01 5.033865040e+01 1.80 2.382646371e+01 2.382646371e+01 4.100036464e+01 4.100036464e+01 1.138132352e+01 1.138132352e+01 4.638541216e+01 4.638541216e+01 1.82 2.158250845e+01 2.158250845e+01 3.761104495e+01 3.761104495e+01 1.017941075e+01 1.017941075e+01 4.269450538e+01 4.269450538e+01 1.84 1.951063602e+01 1.951063602e+01 3.444780498e+01 3.444780498e+01 9.071482781e+00 9.071482781e+00 3.924788150e+01 3.924788150e+01 1.86 1.759793524e+01 1.759793524e+01 3.149498699e+01 3.149498699e+01 8.050372267e+00 8.050372267e+00 3.602891789e+01 3.602891789e+01 1.88 1.583239949e+01 1.583239949e+01 2.873810051e+01 2.873810051e+01 7.109568231e+00 7.109568231e+00 3.302215102e+01 3.302215102e+01 1.90 1.420307461e+01 1.420307461e+01 2.616385588e+01 2.616385588e+01 6.243185164e+00 6.243185164e+00 3.021323843e+01 3.021323843e+01 1.92 1.269993333e+01 1.269993333e+01 2.376389273e+01 2.376389273e+01 5.445834315e+00 5.445834315e+00 2.758878024e+01 2.758878024e+01 1.94 1.131377873e+01 1.131377873e+01 2.153783317e+01 2.153783317e+01 4.712562413e+00 4.712562413e+00 2.513628207e+01 2.513628207e+01 1.96 1.003612449e+01 1.003612449e+01 1.947462309e+01 1.947462309e+01 4.038752790e+00 4.038752790e+00 2.284932030e+01 2.284932030e+01 1.98 8.859148402e+00 8.859148402e+00 1.756485372e+01 1.756485372e+01 3.420094091e+00 3.420094091e+00 2.072585764e+01 2.072585764e+01 2.00 7.775565595e+00 7.775565595e+00 1.579852694e+01 1.579852694e+01 2.852525440e+00 2.852525440e+00 1.875534710e+01 1.875534710e+01 2.02 6.778574181e+00 6.778574181e+00 1.416554111e+01 1.416554111e+01 2.332238741e+00 2.332238741e+00 1.692851408e+01 1.692851408e+01 2.04 5.861812206e+00 5.861812206e+00 1.265640017e+01 1.265640017e+01 1.855688384e+00 1.855688384e+00 1.523532065e+01 1.523532065e+01 2.06 5.019321089e+00 5.019321089e+00 1.126220838e+01 1.126220838e+01 1.419588681e+00 1.419588681e+00 1.366645982e+01 1.366645982e+01 2.08 4.245516482e+00 4.245516482e+00 9.974619382e+00 9.974619382e+00 1.020888835e+00 1.020888835e+00 1.221332968e+01 1.221332968e+01 2.10 3.535260654e+00 3.535260654e+00 8.785884260e+00 8.785884260e+00 6.567721207e-01 6.567721207e-01 1.086802412e+01 1.086802412e+01 2.12 2.883832614e+00 2.883832614e+00 7.688792573e+00 7.688792573e+00 3.246084119e-01 3.246084119e-01 9.623227576e+00 9.623227576e+00 2.14 2.286933292e+00 2.286933292e+00 6.676671216e+00 6.676671216e+00 2.193963034e-02 2.193963034e-02 8.472169734e+00 8.472169734e+00 2.16 1.740636292e+00 1.740636292e+00 5.743343166e+00 5.743343166e+00 -2.535386108e-01 -2.535386108e-01 7.408562581e+00 7.408562581e+00 2.18 1.241302813e+00 1.241302813e+00 4.883088415e+00 4.883088415e+00 -5.041540348e-01 -5.041540348e-01 6.426495386e+00 6.426495386e+00 2.20 7.855472185e-01 7.855472185e-01 4.090655639e+00 4.090655639e+00 -7.318050188e-01 -7.318050188e-01 5.520461131e+00 5.520461131e+00 2.22 3.701265901e-01 3.701265901e-01 3.361157742e+00 3.361157742e+00 -9.381083401e-01 -9.381083401e-01 4.685231675e+00 4.685231675e+00 2.24 -8.025424185e-03 -8.025424185e-03 2.690143743e+00 2.690143743e+00 -1.124545649e+00 -1.124545649e+00 3.915938522e+00 3.915938522e+00 2.26 -3.518547965e-01 -3.518547965e-01 2.073481885e+00 2.073481885e+00 -1.292490499e+00 -1.292490499e+00 3.207969803e+00 3.207969803e+00 2.28 -6.641041583e-01 -6.641041583e-01 1.507408572e+00 1.507408572e+00 -1.443181265e+00 -1.443181265e+00 2.557029001e+00 2.557029001e+00 2.30 -9.473244233e-01 -9.473244233e-01 9.884386245e-01 9.884386245e-01 -1.577760426e+00 -1.577760426e+00 1.959062137e+00 1.959062137e+00 2.32 -1.203817312e+00 -1.203817312e+00 5.133822722e-01 5.133822722e-01 -1.697273077e+00 -1.697273077e+00 1.410294555e+00 1.410294555e+00 2.34 -1.435668972e+00 -1.435668972e+00 7.927048186e-02 7.927048186e-02 -1.802676626e+00 -1.802676626e+00 9.071822141e-01 9.071822141e-01 2.36 -1.644746616e+00 -1.644746616e+00 -3.166427865e-01 -3.166427865e-01 -1.894871097e+00 -1.894871097e+00 4.464336274e-01 4.464336274e-01 2.38 -1.832745475e+00 -1.832745475e+00 -6.769231910e-01 -6.769231910e-01 -1.974717989e+00 -1.974717989e+00 2.498580009e-02 2.498580009e-02 2.40 -2.001215016e+00 -2.001215016e+00 -1.003971492e+00 -1.003971492e+00 -2.043046471e+00 -2.043046471e+00 -3.600031845e-01 -3.600031845e-01 2.42 -2.151591342e+00 -2.151591342e+00 -1.300048049e+00 -1.300048049e+00 -2.100655481e+00 -2.100655481e+00 -7.111628043e-01 -7.111628043e-01 2.44 -2.285332918e+00 -2.285332918e+00 -1.567290007e+00 -1.567290007e+00 -2.148443647e+00 -2.148443647e+00 -1.030944086e+00 -1.030944086e+00 2.46 -2.403733193e+00 -2.403733193e+00 -1.807715165e+00 -1.807715165e+00 -2.187211767e+00 -2.187211767e+00 -1.321616614e+00 -1.321616614e+00 2.48 -2.507802297e+00 -2.507802297e+00 -2.023244081e+00 -2.023244081e+00 -2.217427046e+00 -2.217427046e+00 -1.585293430e+00 -1.585293430e+00 2.50 -2.598540567e+00 -2.598540567e+00 -2.215706290e+00 -2.215706290e+00 -2.239578904e+00 -2.239578904e+00 -1.823947877e+00 -1.823947877e+00 2.52 -2.676918313e+00 -2.676918313e+00 -2.386839260e+00 -2.386839260e+00 -2.254180461e+00 -2.254180461e+00 -2.039399607e+00 -2.039399607e+00 2.54 -2.743870791e+00 -2.743870791e+00 -2.538318870e+00 -2.538318870e+00 -2.261776079e+00 -2.261776079e+00 -2.233342322e+00 -2.233342322e+00 2.56 -2.800271459e+00 -2.800271459e+00 -2.671737355e+00 -2.671737355e+00 -2.262941288e+00 -2.262941288e+00 -2.407326793e+00 -2.407326793e+00 2.58 -2.846928805e+00 -2.846928805e+00 -2.788625907e+00 -2.788625907e+00 -2.258287479e+00 -2.258287479e+00 -2.562776571e+00 -2.562776571e+00 2.60 -2.884565599e+00 -2.884565599e+00 -2.890454799e+00 -2.890454799e+00 -2.248474269e+00 -2.248474269e+00 -2.700989690e+00 -2.700989690e+00 2.62 -2.913822898e+00 -2.913822898e+00 -2.978608437e+00 -2.978608437e+00 -2.234175731e+00 -2.234175731e+00 -2.823149318e+00 -2.823149318e+00 2.64 -2.935280068e+00 -2.935280068e+00 -3.054473763e+00 -3.054473763e+00 -2.216050662e+00 -2.216050662e+00 -2.930345641e+00 -2.930345641e+00 2.66 -2.949474162e+00 -2.949474162e+00 -3.119305058e+00 -3.119305058e+00 -2.194702014e+00 -2.194702014e+00 -3.023576650e+00 -3.023576650e+00 2.68 -2.956903168e+00 -2.956903168e+00 -3.173979317e+00 -3.173979317e+00 -2.170652492e+00 -2.170652492e+00 -3.103777767e+00 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