# 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-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr # implementation = 2004--Zhou-X-W--Cu-Ag-Au-Ni-Pd-Pt-Al-Pb-Fe-Mo-Ta-W-Mg-Co-Ti-Zr--LAMMPS--ipr1 # composition = CuPd # 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 2024-04-11 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 nan nan nan nan 0.88 nan nan nan nan nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 2.363537645e+02 2.363537645e+02 nan nan 1.02 nan nan nan nan 2.158644418e+02 2.158644418e+02 nan nan 1.04 nan nan nan nan 1.972178149e+02 1.972178149e+02 nan nan 1.06 nan nan nan nan 1.802186976e+02 1.802186976e+02 nan nan 1.08 nan nan nan nan 1.646966872e+02 1.646966872e+02 nan nan 1.10 nan nan nan nan 1.505085736e+02 1.505085736e+02 nan nan 1.12 2.467989615e+02 2.467989615e+02 nan nan 1.375330805e+02 1.375330805e+02 nan nan 1.14 2.267615752e+02 2.267615752e+02 nan nan 1.256624975e+02 1.256624975e+02 nan nan 1.16 2.083836927e+02 2.083836927e+02 nan nan 1.147964833e+02 1.147964833e+02 nan nan 1.18 1.915057998e+02 1.915057998e+02 nan nan 1.048410993e+02 1.048410993e+02 nan nan 1.20 1.759815990e+02 1.759815990e+02 nan nan 9.571016236e+01 9.571016236e+01 nan nan 1.22 1.616827244e+02 1.616827244e+02 nan nan 8.732513191e+01 8.732513191e+01 nan nan 1.24 1.485004490e+02 1.485004490e+02 nan nan 7.961437658e+01 7.961437658e+01 nan nan 1.26 1.363425770e+02 1.363425770e+02 nan nan 7.251395860e+01 7.251395860e+01 nan nan 1.28 1.251281234e+02 1.251281234e+02 1.891662234e+02 1.891662234e+02 6.597971488e+01 6.597971488e+01 2.066772898e+02 2.066772898e+02 1.30 1.147829755e+02 1.147829755e+02 1.745832782e+02 1.745832782e+02 6.000973910e+01 6.000973910e+01 1.911048785e+02 1.911048785e+02 1.32 1.052376699e+02 1.052376699e+02 1.610923603e+02 1.610923603e+02 5.456272237e+01 5.456272237e+01 1.766808197e+02 1.766808197e+02 1.34 9.642713636e+01 9.642713636e+01 1.486117817e+02 1.486117817e+02 4.959531699e+01 4.959531699e+01 1.633105534e+02 1.633105534e+02 1.36 8.829129608e+01 8.829129608e+01 1.370638725e+02 1.370638725e+02 4.506534425e+01 4.506534425e+01 1.509109048e+02 1.509109048e+02 1.38 8.077489460e+01 8.077489460e+01 1.263733728e+02 1.263733728e+02 4.093153309e+01 4.093153309e+01 1.394071847e+02 1.394071847e+02 1.40 7.382641898e+01 7.382641898e+01 1.164684553e+02 1.164684553e+02 3.715500842e+01 3.715500842e+01 1.287309638e+02 1.287309638e+02 1.42 6.739748751e+01 6.739748751e+01 1.072826451e+02 1.072826451e+02 3.370088441e+01 3.370088441e+01 1.188193220e+02 1.188193220e+02 1.44 6.144357344e+01 6.144357344e+01 9.875652235e+01 9.875652235e+01 3.053908178e+01 3.053908178e+01 1.096146550e+02 1.096146550e+02 1.46 5.592742116e+01 5.592742116e+01 9.083854715e+01 9.083854715e+01 2.764412230e+01 2.764412230e+01 1.010642608e+02 1.010642608e+02 1.48 5.085014761e+01 5.085014761e+01 8.348439232e+01 8.348439232e+01 2.499409356e+01 2.499409356e+01 9.311972592e+01 9.311972592e+01 1.50 4.619135037e+01 4.619135037e+01 7.665490130e+01 7.665490130e+01 2.256934675e+01 2.256934675e+01 8.573621201e+01 8.573621201e+01 1.52 4.191997628e+01 4.191997628e+01 7.031363692e+01 7.031363692e+01 2.035148825e+01 2.035148825e+01 7.887176217e+01 7.887176217e+01 1.54 3.800633000e+01 3.800633000e+01 6.442513666e+01 6.442513666e+01 1.832286412e+01 1.832286412e+01 7.248694506e+01 7.248694506e+01 1.56 3.442097019e+01 3.442097019e+01 5.895439474e+01 5.895439474e+01 1.646643763e+01 1.646643763e+01 6.654498833e+01 6.654498833e+01 1.58 3.113494956e+01 3.113494956e+01 5.386736748e+01 5.386736748e+01 1.476596493e+01 1.476596493e+01 6.101213442e+01 6.101213442e+01 1.60 2.812075092e+01 2.812075092e+01 4.914273647e+01 4.914273647e+01 1.320644952e+01 1.320644952e+01 5.585783553e+01 5.585783553e+01 1.62 2.535333211e+01 2.535333211e+01 4.477813312e+01 4.477813312e+01 1.177470346e+01 1.177470346e+01 5.105637765e+01 5.105637765e+01 1.64 2.281079359e+01 2.281079359e+01 4.074573034e+01 4.074573034e+01 1.045964961e+01 1.045964961e+01 4.661111496e+01 4.661111496e+01 1.66 2.047439916e+01 2.047439916e+01 3.702042338e+01 3.702042338e+01 9.252132629e+00 9.252132629e+00 4.250556208e+01 4.250556208e+01 1.68 1.832803632e+01 1.832803632e+01 3.358045062e+01 3.358045062e+01 8.144370235e+00 8.144370235e+00 3.871431242e+01 3.871431242e+01 1.70 1.635745920e+01 1.635745920e+01 3.040622247e+01 3.040622247e+01 7.129370430e+00 7.129370430e+00 3.521375616e+01 3.521375616e+01 1.72 1.454963395e+01 1.454963395e+01 2.747941900e+01 2.747941900e+01 6.200546385e+00 6.200546385e+00 3.198191881e+01 3.198191881e+01 1.74 1.289232334e+01 1.289232334e+01 2.478255950e+01 2.478255950e+01 5.351558329e+00 5.351558329e+00 2.899836106e+01 2.899836106e+01 1.76 1.137388938e+01 1.137388938e+01 2.229899163e+01 2.229899163e+01 4.576288509e+00 4.576288509e+00 2.624406616e+01 2.624406616e+01 1.78 9.983232376e+00 9.983232376e+00 2.001303220e+01 2.001303220e+01 3.868862883e+00 3.868862883e+00 2.370138239e+01 2.370138239e+01 1.80 8.709813073e+00 8.709813073e+00 1.791001780e+01 1.791001780e+01 3.223693929e+00 3.223693929e+00 2.135402007e+01 2.135402007e+01 1.82 7.543755875e+00 7.543755875e+00 1.597622562e+01 1.597622562e+01 2.635536172e+00 2.635536172e+00 1.918705741e+01 1.918705741e+01 1.84 6.476027194e+00 6.476027194e+00 1.419874957e+01 1.419874957e+01 2.099524057e+00 2.099524057e+00 1.718692911e+01 1.718692911e+01 1.86 5.498613772e+00 5.498613772e+00 1.256539318e+01 1.256539318e+01 1.611164793e+00 1.611164793e+00 1.534137873e+01 1.534137873e+01 1.88 4.604580062e+00 4.604580062e+00 1.106460432e+01 1.106460432e+01 1.166298102e+00 1.166298102e+00 1.363934164e+01 1.363934164e+01 1.90 3.787937318e+00 3.787937318e+00 9.685485432e+00 9.685485432e+00 7.610665315e-01 7.610665315e-01 1.207074788e+01 1.207074788e+01 1.92 3.043367228e+00 3.043367228e+00 8.417901563e+00 8.417901563e+00 3.919321931e-01 3.919321931e-01 1.062629168e+01 1.062629168e+01 1.94 2.365911031e+00 2.365911031e+00 7.252642899e+00 7.252642899e+00 5.573494713e-02 5.573494713e-02 9.297243660e+00 9.297243660e+00 1.96 1.750729854e+00 1.750729854e+00 6.181541682e+00 6.181541682e+00 -2.502532115e-01 -2.502532115e-01 8.075351500e+00 8.075351500e+00 1.98 1.192997200e+00 1.192997200e+00 5.197461611e+00 5.197461611e+00 -5.283283768e-01 -5.283283768e-01 6.952818837e+00 6.952818837e+00 2.00 6.879300993e-01 6.879300993e-01 4.294154799e+00 4.294154799e+00 -7.804273079e-01 -7.804273079e-01 5.922317523e+00 5.922317523e+00 2.02 2.309139818e-01 2.309139818e-01 3.466048418e+00 3.466048418e+00 -1.008248000e+00 -1.008248000e+00 4.976991797e+00 4.976991797e+00 2.04 -1.823558670e-01 -1.823558670e-01 2.708037292e+00 2.708037292e+00 -1.213425255e+00 -1.213425255e+00 4.110438993e+00 4.110438993e+00 2.06 -5.557882378e-01 -5.557882378e-01 2.015331746e+00 2.015331746e+00 -1.398331100e+00 -1.398331100e+00 3.316677496e+00 3.316677496e+00 2.08 -8.928959957e-01 -8.928959957e-01 1.383374423e+00 1.383374423e+00 -1.564345906e+00 -1.564345906e+00 2.590122824e+00 2.590122824e+00 2.10 -1.196861539e+00 -1.196861539e+00 8.078150977e-01 8.078150977e-01 -1.712528244e+00 -1.712528244e+00 1.925582933e+00 1.925582933e+00 2.12 -1.470616918e+00 -1.470616918e+00 2.845210065e-01 2.845210065e-01 -1.844001332e+00 -1.844001332e+00 1.318264003e+00 1.318264003e+00 2.14 -1.716891606e+00 -1.716891606e+00 -1.904010633e-01 -1.904010633e-01 -1.960094597e+00 -1.960094597e+00 7.637663857e-01 7.637663857e-01 2.16 -1.938210282e+00 -1.938210282e+00 -6.205886408e-01 -6.205886408e-01 -2.062126270e+00 -2.062126270e+00 2.580577415e-01 2.580577415e-01 2.18 -2.136857455e+00 -2.136857455e+00 -1.009420845e+00 -1.009420845e+00 -2.150578520e+00 -2.150578520e+00 -2.025715576e-01 -2.025715576e-01 2.20 -2.314843467e+00 -2.314843467e+00 -1.360027132e+00 -1.360027132e+00 -2.226008606e+00 -2.226008606e+00 -6.215531794e-01 -6.215531794e-01 2.22 -2.473897880e+00 -2.473897880e+00 -1.675301557e+00 -1.675301557e+00 -2.289079033e+00 -2.289079033e+00 -1.002069346e+00 -1.002069346e+00 2.24 -2.615493280e+00 -2.615493280e+00 -1.957919081e+00 -1.957919081e+00 -2.340458519e+00 -2.340458519e+00 -1.347060402e+00 -1.347060402e+00 2.26 -2.740886498e+00 -2.740886498e+00 -2.210356033e+00 -2.210356033e+00 -2.380838267e+00 -2.380838267e+00 -1.659220352e+00 -1.659220352e+00 2.28 -2.851164027e+00 -2.851164027e+00 -2.434919177e+00 -2.434919177e+00 -2.410955273e+00 -2.410955273e+00 -1.940995952e+00 -1.940995952e+00 2.30 -2.947415181e+00 -2.947415181e+00 -2.633782642e+00 -2.633782642e+00 -2.431624934e+00 -2.431624934e+00 -2.194600527e+00 -2.194600527e+00 2.32 -3.031230363e+00 -3.031230363e+00 -2.809022704e+00 -2.809022704e+00 -2.443761034e+00 -2.443761034e+00 -2.422042810e+00 -2.422042810e+00 2.34 -3.103156681e+00 -3.103156681e+00 -2.962636276e+00 -2.962636276e+00 -2.448291811e+00 -2.448291811e+00 -2.625162673e+00 -2.625162673e+00 2.36 -3.163621844e+00 -3.163621844e+00 -3.096536142e+00 -3.096536142e+00 -2.446102658e+00 -2.446102658e+00 -2.805664532e+00 -2.805664532e+00 2.38 -3.213227771e+00 -3.213227771e+00 -3.212529722e+00 -3.212529722e+00 -2.437990408e+00 -2.437990408e+00 -2.965143331e+00 -2.965143331e+00 2.40 -3.252960240e+00 -3.252960240e+00 -3.312297233e+00 -3.312297233e+00 -2.424637804e+00 -2.424637804e+00 -3.105102703e+00 -3.105102703e+00 2.42 -3.283097990e+00 -3.283097990e+00 -3.397382963e+00 -3.397382963e+00 -2.406617452e+00 -2.406617452e+00 -3.226967955e+00 -3.226967955e+00 2.44 -3.303919196e+00 -3.303919196e+00 -3.469202979e+00 -3.469202979e+00 -2.384419811e+00 -2.384419811e+00 -3.332097387e+00 -3.332097387e+00 2.46 -3.315842417e+00 -3.315842417e+00 -3.529062316e+00 -3.529062316e+00 -2.358489792e+00 -2.358489792e+00 -3.421794082e+00 -3.421794082e+00 2.48 -3.319438358e+00 -3.319438358e+00 -3.578180509e+00 -3.578180509e+00 -2.329255291e+00 -2.329255291e+00 -3.497316986e+00 -3.497316986e+00 2.50 -3.315305234e+00 -3.315305234e+00 -3.618284044e+00 -3.618284044e+00 -2.297137060e+00 -2.297137060e+00 -3.559886989e+00 -3.559886989e+00 2.52 -3.304048480e+00 -3.304048480e+00 -3.650411735e+00 -3.650411735e+00 -2.262538698e+00 -2.262538698e+00 -3.610683709e+00 -3.610683709e+00 2.54 -3.286281660e+00 -3.286281660e+00 -3.675084358e+00 -3.675084358e+00 -2.225824470e+00 -2.225824470e+00 -3.650973257e+00 -3.650973257e+00 2.56 -3.262654747e+00 -3.262654747e+00 -3.692907739e+00 -3.692907739e+00 -2.187297377e+00 -2.187297377e+00 -3.682474779e+00 -3.682474779e+00 2.58 -3.233829684e+00 -3.233829684e+00 -3.704674193e+00 -3.704674193e+00 -2.147188712e+00 -2.147188712e+00 -3.705864484e+00 -3.705864484e+00 2.60 -3.200426664e+00 -3.200426664e+00 -3.710287891e+00 -3.710287891e+00 -2.105664316e+00 -2.105664316e+00 -3.721767180e+00 -3.721767180e+00 2.62 -3.163005307e+00 -3.163005307e+00 -3.709634470e+00 -3.709634470e+00 -2.062845716e+00 -2.062845716e+00 -3.731112694e+00 -3.731112694e+00 2.64 -3.122054070e+00 -3.122054070e+00 -3.702691727e+00 -3.702691727e+00 -2.018839548e+00 -2.018839548e+00 -3.734019360e+00 -3.734019360e+00 2.66 -3.077991150e+00 -3.077991150e+00 -3.689566651e+00 -3.689566651e+00 -1.973767097e+00 -1.973767097e+00 -3.730570853e+00 -3.730570853e+00 2.68 -3.031177010e+00 -3.031177010e+00 -3.670516854e+00 -3.670516854e+00 -1.927786542e+00 -1.927786542e+00 -3.720942043e+00 -3.720942043e+00 2.70 -2.981934108e+00 -2.981934108e+00 -3.645867896e+00 -3.645867896e+00 -1.881102422e+00 -1.881102422e+00 -3.705395564e+00 -3.705395564e+00 2.72 -2.930567173e+00 -2.930567173e+00 -3.616003351e+00 -3.616003351e+00 -1.833959841e+00 -1.833959841e+00 -3.684327481e+00 -3.684327481e+00 2.74 -2.877377896e+00 -2.877377896e+00 -3.581386121e+00 -3.581386121e+00 -1.786624947e+00 -1.786624947e+00 -3.658196347e+00 -3.658196347e+00 2.76 -2.822670331e+00 -2.822670331e+00 -3.542493259e+00 -3.542493259e+00 -1.739357700e+00 -1.739357700e+00 -3.627471024e+00 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-3.321917440e+00 2.92 -2.361224378e+00 -2.361224378e+00 -3.125215591e+00 -3.125215591e+00 -1.382605887e+00 -1.382605887e+00 -3.269537045e+00 -3.269537045e+00 2.94 -2.303001379e+00 -2.303001379e+00 -3.065029285e+00 -3.065029285e+00 -1.342222470e+00 -1.342222470e+00 -3.215722391e+00 -3.215722391e+00 2.96 -2.244889744e+00 -2.244889744e+00 -3.004210093e+00 -3.004210093e+00 -1.303146938e+00 -1.303146938e+00 -3.160659932e+00 -3.160659932e+00 2.98 -2.186906859e+00 -2.186906859e+00 -2.943077039e+00 -2.943077039e+00 -1.265478430e+00 -1.265478430e+00 -3.104528260e+00 -3.104528260e+00 3.00 -2.129069362e+00 -2.129069362e+00 -2.881908963e+00 -2.881908963e+00 -1.229278532e+00 -1.229278532e+00 -3.047502184e+00 -3.047502184e+00 3.02 -2.071400591e+00 -2.071400591e+00 -2.820935435e+00 -2.820935435e+00 -1.194563863e+00 -1.194563863e+00 -2.989753467e+00 -2.989753467e+00 3.04 -2.013937874e+00 -2.013937874e+00 -2.760334470e+00 -2.760334470e+00 -1.161306934e+00 -1.161306934e+00 -2.931448550e+00 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