# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Ward-D-K-Zhou-X-W-Wong-B-M-et-al--Cd-Te # implementation = 2012--Ward-D-K--Cd-Te--LAMMPS--ipr1 # composition = CdTe # 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 2.00 2.976552097e+01 2.976552097e+01 5.106788069e+01 5.106788069e+01 1.335952006e+01 1.335952006e+01 5.715376925e+01 5.715376925e+01 2.02 2.766114787e+01 2.766114787e+01 4.792192214e+01 4.792192214e+01 1.225631810e+01 1.225631810e+01 5.372943028e+01 5.372943028e+01 2.04 2.568300469e+01 2.568300469e+01 4.495199629e+01 4.495199629e+01 1.122335368e+01 1.122335368e+01 5.049554993e+01 5.049554993e+01 2.06 2.382378026e+01 2.382378026e+01 4.214803402e+01 4.214803402e+01 1.025619108e+01 1.025619108e+01 4.744101814e+01 4.744101814e+01 2.08 2.207662545e+01 2.207662545e+01 3.950062787e+01 3.950062787e+01 9.350699585e+00 9.350699585e+00 4.455527742e+01 4.455527742e+01 2.10 2.043506066e+01 2.043506066e+01 3.700091580e+01 3.700091580e+01 8.503017929e+00 8.503017929e+00 4.182828912e+01 4.182828912e+01 2.12 1.889291958e+01 1.889291958e+01 3.464051680e+01 3.464051680e+01 7.709551638e+00 7.709551638e+00 3.925073982e+01 3.925073982e+01 2.14 1.744430502e+01 1.744430502e+01 3.241148518e+01 3.241148518e+01 6.966941585e+00 6.966941585e+00 3.681417302e+01 3.681417302e+01 2.16 1.608331904e+01 1.608331904e+01 3.030592686e+01 3.030592686e+01 6.272053824e+00 6.272053824e+00 3.451019023e+01 3.451019023e+01 2.18 1.480460183e+01 1.480460183e+01 2.831673772e+01 2.831673772e+01 5.621961839e+00 5.621961839e+00 3.233182969e+01 3.233182969e+01 2.20 1.360306901e+01 1.360306901e+01 2.643713072e+01 2.643713072e+01 5.013932615e+00 5.013932615e+00 3.027179919e+01 3.027179919e+01 2.22 1.247428757e+01 1.247428757e+01 2.466116306e+01 2.466116306e+01 4.445412451e+00 4.445412451e+00 2.832367117e+01 2.832367117e+01 2.24 1.141396656e+01 1.141396656e+01 2.298302986e+01 2.298302986e+01 3.914015240e+00 3.914015240e+00 2.648118199e+01 2.648118199e+01 2.26 1.041886130e+01 1.041886130e+01 2.139829382e+01 2.139829382e+01 3.417510172e+00 3.417510172e+00 2.473946323e+01 2.473946323e+01 2.28 9.485296752e+00 9.485296752e+00 1.990197850e+01 1.990197850e+01 2.953813004e+00 2.953813004e+00 2.309315099e+01 2.309315099e+01 2.30 8.609838309e+00 8.609838309e+00 1.848944479e+01 1.848944479e+01 2.520974470e+00 2.520974470e+00 2.153724253e+01 2.153724253e+01 2.32 7.789245380e+00 7.789245380e+00 1.715632286e+01 1.715632286e+01 2.117172848e+00 2.117172848e+00 2.006704721e+01 2.006704721e+01 2.34 7.020459396e+00 7.020459396e+00 1.589849620e+01 1.589849620e+01 1.740705567e+00 1.740705567e+00 1.867815247e+01 1.867815247e+01 2.36 6.300592448e+00 6.300592448e+00 1.471208332e+01 1.471208332e+01 1.389981429e+00 1.389981429e+00 1.736640700e+01 1.736640700e+01 2.38 5.626918134e+00 5.626918134e+00 1.359342369e+01 1.359342369e+01 1.063514187e+00 1.063514187e+00 1.612790415e+01 1.612790415e+01 2.40 4.996860749e+00 4.996860749e+00 1.253906211e+01 1.253906211e+01 7.599154581e-01 7.599154581e-01 1.495896355e+01 1.495896355e+01 2.42 4.407987681e+00 4.407987681e+00 1.154573541e+01 1.154573541e+01 4.778900790e-01 4.778900790e-01 1.385610869e+01 1.385610869e+01 2.44 3.858000740e+00 3.858000740e+00 1.061036011e+01 1.061036011e+01 2.162314884e-01 2.162314884e-01 1.281604067e+01 1.281604067e+01 2.46 3.344727700e+00 3.344727700e+00 9.730017779e+00 9.730017779e+00 -2.618064483e-02 -2.618064483e-02 1.183560271e+01 1.183560271e+01 2.48 2.866115521e+00 2.866115521e+00 8.901945709e+00 8.901945709e+00 -2.503791468e-01 -2.503791468e-01 1.091174211e+01 1.091174211e+01 2.50 2.420223816e+00 2.420223816e+00 8.123526897e+00 8.123526897e+00 -4.573054591e-01 -4.573054591e-01 1.004147668e+01 1.004147668e+01 2.52 2.005217842e+00 2.005217842e+00 7.392282376e+00 7.392282376e+00 -6.478065535e-01 -6.478065535e-01 9.221902972e+00 9.221902972e+00 2.54 1.619363101e+00 1.619363101e+00 6.705859405e+00 6.705859405e+00 -8.226372532e-01 -8.226372532e-01 8.450111303e+00 8.450111303e+00 2.56 1.261019457e+00 1.261019457e+00 6.062012109e+00 6.062012109e+00 -9.824811615e-01 -9.824811615e-01 7.723479532e+00 7.723479532e+00 2.58 9.286350037e-01 9.286350037e-01 5.458571660e+00 5.458571660e+00 -1.127986875e+00 -1.127986875e+00 7.039551282e+00 7.039551282e+00 2.60 6.207418545e-01 6.207418545e-01 4.893400065e+00 4.893400065e+00 -1.259873618e+00 -1.259873618e+00 6.396205076e+00 6.396205076e+00 2.62 3.359497371e-01 3.359497371e-01 4.364492163e+00 4.364492163e+00 -1.378841828e+00 -1.378841828e+00 5.791367697e+00 5.791367697e+00 2.64 7.294271281e-02 7.294271281e-02 3.869359113e+00 3.869359113e+00 -1.486259641e+00 -1.486259641e+00 5.223529165e+00 5.223529165e+00 2.66 -1.695282403e-01 -1.695282403e-01 3.406187190e+00 3.406187190e+00 -1.583015413e+00 -1.583015413e+00 4.690825486e+00 4.690825486e+00 2.68 -3.926508964e-01 -3.926508964e-01 2.972954271e+00 2.972954271e+00 -1.670335024e+00 -1.670335024e+00 4.191482107e+00 4.191482107e+00 2.70 -5.975540795e-01 -5.975540795e-01 2.567886535e+00 2.567886535e+00 -1.749207206e+00 -1.749207206e+00 3.723807219e+00 3.723807219e+00 2.72 -7.853130502e-01 -7.853130502e-01 2.189628351e+00 2.189628351e+00 -1.820131964e+00 -1.820131964e+00 3.286193188e+00 3.286193188e+00 2.74 -9.569532183e-01 -9.569532183e-01 1.836477709e+00 1.836477709e+00 -1.883912021e+00 -1.883912021e+00 2.877096929e+00 2.877096929e+00 2.76 -1.113448481e+00 -1.113448481e+00 1.507903834e+00 1.507903834e+00 -1.940148631e+00 -1.940148631e+00 2.495077923e+00 2.495077923e+00 2.78 -1.255722092e+00 -1.255722092e+00 1.202582441e+00 1.202582441e+00 -1.989302630e+00 -1.989302630e+00 2.138754772e+00 2.138754772e+00 2.80 -1.384641601e+00 -1.384641601e+00 9.192968309e-01 9.192968309e-01 -2.031768833e+00 -2.031768833e+00 1.806820991e+00 1.806820991e+00 2.82 -1.501020140e+00 -1.501020140e+00 6.568832741e-01 6.568832741e-01 -2.067925783e+00 -2.067925783e+00 1.498027092e+00 1.498027092e+00 2.84 -1.605599911e+00 -1.605599911e+00 4.142285865e-01 4.142285865e-01 -2.098136814e+00 -2.098136814e+00 1.211172297e+00 1.211172297e+00 2.86 -1.699074073e+00 -1.699074073e+00 1.902679687e-01 1.902679687e-01 -2.122750541e+00 -2.122750541e+00 9.450984152e-01 9.450984152e-01 2.88 -1.782062457e+00 -1.782062457e+00 -1.601527866e-02 -1.601527866e-02 -2.142100283e+00 -2.142100283e+00 6.986871511e-01 6.986871511e-01 2.90 -1.855116840e+00 -1.855116840e+00 -2.055943624e-01 -2.055943624e-01 -2.156506541e+00 -2.156506541e+00 4.708533608e-01 4.708533608e-01 2.92 -1.918725525e+00 -1.918725525e+00 -3.793983882e-01 -3.793983882e-01 -2.166275848e+00 -2.166275848e+00 2.605832191e-01 2.605832191e-01 2.94 -1.973319506e+00 -1.973319506e+00 -5.383149111e-01 -5.383149111e-01 -2.171701577e+00 -2.171701577e+00 6.676591359e-02 6.676591359e-02 2.96 -2.019288270e+00 -2.019288270e+00 -6.831923999e-01 -6.831923999e-01 -2.173065230e+00 -2.173065230e+00 -1.114847918e-01 -1.114847918e-01 2.98 -2.057007302e+00 -2.057007302e+00 -8.148405862e-01 -8.148405862e-01 -2.170635990e+00 -2.170635990e+00 -2.750915883e-01 -2.750915883e-01 3.00 -2.086880632e+00 -2.086880632e+00 -9.340326717e-01 -9.340326717e-01 -2.164671457e+00 -2.164671457e+00 -4.249079406e-01 -4.249079406e-01 3.02 -2.109390874e+00 -2.109390874e+00 -1.041505746e+00 -1.041505746e+00 -2.155417543e+00 -2.155417543e+00 -5.615860077e-01 -5.615860077e-01 3.04 -2.125084374e+00 -2.125084374e+00 -1.137963975e+00 -1.137963975e+00 -2.143110034e+00 -2.143110034e+00 -6.862362608e-01 -6.862362608e-01 3.06 -2.134868271e+00 -2.134868271e+00 -1.224078303e+00 -1.224078303e+00 -2.127973734e+00 -2.127973734e+00 -7.991154645e-01 -7.991154645e-01 3.08 -2.139397617e+00 -2.139397617e+00 -1.300488336e+00 -1.300488336e+00 -2.110223422e+00 -2.110223422e+00 -9.009674285e-01 -9.009674285e-01 3.10 -2.139480939e+00 -2.139480939e+00 -1.367803527e+00 -1.367803527e+00 -2.090064071e+00 -2.090064071e+00 -9.924355629e-01 -9.924355629e-01 3.12 -2.135731760e+00 -2.135731760e+00 -1.426604415e+00 -1.426604415e+00 -2.067691208e+00 -2.067691208e+00 -1.074140599e+00 -1.074140599e+00 3.14 -2.128411949e+00 -2.128411949e+00 -1.477443483e+00 -1.477443483e+00 -2.043291103e+00 -2.043291103e+00 -1.146684907e+00 -1.146684907e+00 3.16 -2.118253336e+00 -2.118253336e+00 -1.520846609e+00 -1.520846609e+00 -2.017041338e+00 -2.017041338e+00 -1.210643580e+00 -1.210643580e+00 3.18 -2.104796736e+00 -2.104796736e+00 -1.557313682e+00 -1.557313682e+00 -1.989110805e+00 -1.989110805e+00 -1.266625472e+00 -1.266625472e+00 3.20 -2.088357074e+00 -2.088357074e+00 -1.587319853e+00 -1.587319853e+00 -1.959660172e+00 -1.959660172e+00 -1.315154818e+00 -1.315154818e+00 3.22 -2.069175257e+00 -2.069175257e+00 -1.611316450e+00 -1.611316450e+00 -1.928842158e+00 -1.928842158e+00 -1.356764295e+00 -1.356764295e+00 3.24 -2.047480460e+00 -2.047480460e+00 -1.629731781e+00 -1.629731781e+00 -1.896801723e+00 -1.896801723e+00 -1.391945832e+00 -1.391945832e+00 3.26 -2.023490690e+00 -2.023490690e+00 -1.642972142e+00 -1.642972142e+00 -1.863676441e+00 -1.863676441e+00 -1.421076617e+00 -1.421076617e+00 3.28 -1.997412979e+00 -1.997412979e+00 -1.651422467e+00 -1.651422467e+00 -1.829596609e+00 -1.829596609e+00 -1.444784599e+00 -1.444784599e+00 3.30 -1.969443975e+00 -1.969443975e+00 -1.655447311e+00 -1.655447311e+00 -1.794685683e+00 -1.794685683e+00 -1.463227662e+00 -1.463227662e+00 3.32 -1.939770077e+00 -1.939770077e+00 -1.655391402e+00 -1.655391402e+00 -1.759060312e+00 -1.759060312e+00 -1.476816388e+00 -1.476816388e+00 3.34 -1.908567967e+00 -1.908567967e+00 -1.651580528e+00 -1.651580528e+00 -1.722830735e+00 -1.722830735e+00 -1.485906474e+00 -1.485906474e+00 3.36 -1.876004882e+00 -1.876004882e+00 -1.644322209e+00 -1.644322209e+00 -1.686100938e+00 -1.686100938e+00 -1.490835413e+00 -1.490835413e+00 3.38 -1.842239054e+00 -1.842239054e+00 -1.633906494e+00 -1.633906494e+00 -1.648968962e+00 -1.648968962e+00 -1.491923341e+00 -1.491923341e+00 3.40 -1.807419783e+00 -1.807419783e+00 -1.620606275e+00 -1.620606275e+00 -1.611526931e+00 -1.611526931e+00 -1.489473324e+00 -1.489473324e+00 3.42 -1.771688083e+00 -1.771688083e+00 -1.604678424e+00 -1.604678424e+00 -1.573861504e+00 -1.573861504e+00 -1.483772400e+00 -1.483772400e+00 3.44 -1.735176731e+00 -1.735176731e+00 -1.586364204e+00 -1.586364204e+00 -1.536053884e+00 -1.536053884e+00 -1.475091853e+00 -1.475091853e+00 3.46 -1.698010718e+00 -1.698010718e+00 -1.565889987e+00 -1.565889987e+00 -1.498180145e+00 -1.498180145e+00 -1.463687918e+00 -1.463687918e+00 3.48 -1.660307372e+00 -1.660307372e+00 -1.543467797e+00 -1.543467797e+00 -1.460311271e+00 -1.460311271e+00 -1.449802240e+00 -1.449802240e+00 3.50 -1.622176994e+00 -1.622176994e+00 -1.519296322e+00 -1.519296322e+00 -1.422513652e+00 -1.422513652e+00 -1.433662591e+00 -1.433662591e+00 3.52 -1.583722628e+00 -1.583722628e+00 -1.493560862e+00 -1.493560862e+00 -1.384848830e+00 -1.384848830e+00 -1.415483058e+00 -1.415483058e+00 3.54 -1.545040783e+00 -1.545040783e+00 -1.466434323e+00 -1.466434323e+00 -1.347374082e+00 -1.347374082e+00 -1.395464806e+00 -1.395464806e+00 3.56 -1.506221517e+00 -1.506221517e+00 -1.438077390e+00 -1.438077390e+00 -1.310142403e+00 -1.310142403e+00 -1.373796449e+00 -1.373796449e+00 3.58 -1.467348596e+00 -1.467348596e+00 -1.408638688e+00 -1.408638688e+00 -1.273202643e+00 -1.273202643e+00 -1.350654279e+00 -1.350654279e+00 3.60 -1.428499886e+00 -1.428499886e+00 -1.378255486e+00 -1.378255486e+00 -1.236599764e+00 -1.236599764e+00 -1.326202949e+00 -1.326202949e+00 3.62 -1.389747500e+00 -1.389747500e+00 -1.347054667e+00 -1.347054667e+00 -1.200374917e+00 -1.200374917e+00 -1.300595670e+00 -1.300595670e+00 3.64 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