# 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-Zn # implementation = 2012--Ward-D-K--Cd-Te-Zn--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 2.976551815e+01 2.976551815e+01 5.106787580e+01 5.106787580e+01 1.335951845e+01 1.335951845e+01 5.715376309e+01 5.715376309e+01 2.02 2.766114508e+01 2.766114508e+01 4.792191748e+01 4.792191748e+01 1.225631654e+01 1.225631654e+01 5.372942402e+01 5.372942402e+01 2.04 2.568300203e+01 2.568300203e+01 4.495199153e+01 4.495199153e+01 1.122335198e+01 1.122335198e+01 5.049554349e+01 5.049554349e+01 2.06 2.382377911e+01 2.382377911e+01 4.214803148e+01 4.214803148e+01 1.025619039e+01 1.025619039e+01 4.744101388e+01 4.744101388e+01 2.08 2.207662237e+01 2.207662237e+01 3.950062284e+01 3.950062284e+01 9.350697544e+00 9.350697544e+00 4.455527097e+01 4.455527097e+01 2.10 2.043505922e+01 2.043505922e+01 3.700091288e+01 3.700091288e+01 8.503016783e+00 8.503016783e+00 4.182828507e+01 4.182828507e+01 2.12 1.889291724e+01 1.889291724e+01 3.464051322e+01 3.464051322e+01 7.709550158e+00 7.709550158e+00 3.925073508e+01 3.925073508e+01 2.14 1.744430285e+01 1.744430285e+01 3.241148166e+01 3.241148166e+01 6.966940102e+00 6.966940102e+00 3.681416797e+01 3.681416797e+01 2.16 1.608331716e+01 1.608331716e+01 3.030592371e+01 3.030592371e+01 6.272052421e+00 6.272052421e+00 3.451018546e+01 3.451018546e+01 2.18 1.480460011e+01 1.480460011e+01 2.831673474e+01 2.831673474e+01 5.621960601e+00 5.621960601e+00 3.233182521e+01 3.233182521e+01 2.20 1.360306726e+01 1.360306726e+01 2.643712763e+01 2.643712763e+01 5.013931346e+00 5.013931346e+00 3.027179478e+01 3.027179478e+01 2.22 1.247428576e+01 1.247428576e+01 2.466116004e+01 2.466116004e+01 4.445411136e+00 4.445411136e+00 2.832366680e+01 2.832366680e+01 2.24 1.141396444e+01 1.141396444e+01 2.298302677e+01 2.298302677e+01 3.914013674e+00 3.914013674e+00 2.648117757e+01 2.648117757e+01 2.26 1.041885942e+01 1.041885942e+01 2.139829083e+01 2.139829083e+01 3.417508798e+00 3.417508798e+00 2.473945892e+01 2.473945892e+01 2.28 9.485294765e+00 9.485294765e+00 1.990197566e+01 1.990197566e+01 2.953811541e+00 2.953811541e+00 2.309314676e+01 2.309314676e+01 2.30 8.609836465e+00 8.609836465e+00 1.848944196e+01 1.848944196e+01 2.520973090e+00 2.520973090e+00 2.153723861e+01 2.153723861e+01 2.32 7.789243733e+00 7.789243733e+00 1.715632031e+01 1.715632031e+01 2.117171607e+00 2.117171607e+00 2.006704350e+01 2.006704350e+01 2.34 7.020457838e+00 7.020457838e+00 1.589849373e+01 1.589849373e+01 1.740704361e+00 1.740704361e+00 1.867814896e+01 1.867814896e+01 2.36 6.300591028e+00 6.300591028e+00 1.471208099e+01 1.471208099e+01 1.389980266e+00 1.389980266e+00 1.736640362e+01 1.736640362e+01 2.38 5.626916638e+00 5.626916638e+00 1.359342138e+01 1.359342138e+01 1.063512951e+00 1.063512951e+00 1.612790092e+01 1.612790092e+01 2.40 4.996859321e+00 4.996859321e+00 1.253905984e+01 1.253905984e+01 7.599143007e-01 7.599143007e-01 1.495896032e+01 1.495896032e+01 2.42 4.407986398e+00 4.407986398e+00 1.154573344e+01 1.154573344e+01 4.778890311e-01 4.778890311e-01 1.385610577e+01 1.385610577e+01 2.44 3.857999377e+00 3.857999377e+00 1.061035800e+01 1.061035800e+01 2.162304095e-01 2.162304095e-01 1.281603785e+01 1.281603785e+01 2.46 3.344726236e+00 3.344726236e+00 9.730015634e+00 9.730015634e+00 -2.618179467e-02 -2.618179467e-02 1.183559981e+01 1.183559981e+01 2.48 2.866114066e+00 2.866114066e+00 8.901943554e+00 8.901943554e+00 -2.503802942e-01 -2.503802942e-01 1.091173920e+01 1.091173920e+01 2.50 2.420222415e+00 2.420222415e+00 8.123525043e+00 8.123525043e+00 -4.573065451e-01 -4.573065451e-01 1.004147403e+01 1.004147403e+01 2.52 2.005216572e+00 2.005216572e+00 7.392280504e+00 7.392280504e+00 -6.478075178e-01 -6.478075178e-01 9.221900435e+00 9.221900435e+00 2.54 1.619362029e+00 1.619362029e+00 6.705857882e+00 6.705857882e+00 -8.226380641e-01 -8.226380641e-01 8.450109085e+00 8.450109085e+00 2.56 1.261018338e+00 1.261018338e+00 6.062010569e+00 6.062010569e+00 -9.824820510e-01 -9.824820510e-01 7.723477333e+00 7.723477333e+00 2.58 9.286339370e-01 9.286339370e-01 5.458570152e+00 5.458570152e+00 -1.127987679e+00 -1.127987679e+00 7.039549348e+00 7.039549348e+00 2.60 6.207407829e-01 6.207407829e-01 4.893398631e+00 4.893398631e+00 -1.259874447e+00 -1.259874447e+00 6.396203212e+00 6.396203212e+00 2.62 3.359491435e-01 3.359491435e-01 4.364491113e+00 4.364491113e+00 -1.378842324e+00 -1.378842324e+00 5.791366185e+00 5.791366185e+00 2.64 7.294213554e-02 7.294213554e-02 3.869358173e+00 3.869358173e+00 -1.486260140e+00 -1.486260140e+00 5.223527750e+00 5.223527750e+00 2.66 -1.695292536e-01 -1.695292536e-01 3.406185748e+00 3.406185748e+00 -1.583016192e+00 -1.583016192e+00 4.690823649e+00 4.690823649e+00 2.68 -3.926518241e-01 -3.926518241e-01 2.972952991e+00 2.972952991e+00 -1.670335756e+00 -1.670335756e+00 4.191480458e+00 4.191480458e+00 2.70 -5.975547954e-01 -5.975547954e-01 2.567885716e+00 2.567885716e+00 -1.749207742e+00 -1.749207742e+00 3.723805889e+00 3.723805889e+00 2.72 -7.853138111e-01 -7.853138111e-01 2.189627480e+00 2.189627480e+00 -1.820132541e+00 -1.820132541e+00 3.286191850e+00 3.286191850e+00 2.74 -9.569537423e-01 -9.569537423e-01 1.836477085e+00 1.836477085e+00 -1.883912387e+00 -1.883912387e+00 2.877095875e+00 2.877095875e+00 2.76 -1.113448965e+00 -1.113448965e+00 1.507903277e+00 1.507903277e+00 -1.940148955e+00 -1.940148955e+00 2.495076943e+00 2.495076943e+00 2.78 -1.255722487e+00 -1.255722487e+00 1.202582043e+00 1.202582043e+00 -1.989302895e+00 -1.989302895e+00 2.138754019e+00 2.138754019e+00 2.80 -1.384641923e+00 -1.384641923e+00 9.192965345e-01 9.192965345e-01 -2.031769028e+00 -2.031769028e+00 1.806820323e+00 1.806820323e+00 2.82 -1.501020526e+00 -1.501020526e+00 6.568829180e-01 6.568829180e-01 -2.067926019e+00 -2.067926019e+00 1.498026414e+00 1.498026414e+00 2.84 -1.605600363e+00 -1.605600363e+00 4.142281467e-01 4.142281467e-01 -2.098137089e+00 -2.098137089e+00 1.211171530e+00 1.211171530e+00 2.86 -1.699074294e+00 -1.699074294e+00 1.902677788e-01 1.902677788e-01 -2.122750620e+00 -2.122750620e+00 9.450979611e-01 9.450979611e-01 2.88 -1.782062793e+00 -1.782062793e+00 -1.601556540e-02 -1.601556540e-02 -2.142100446e+00 -2.142100446e+00 6.986865793e-01 6.986865793e-01 2.90 -1.855117100e+00 -1.855117100e+00 -2.055945121e-01 -2.055945121e-01 -2.156506654e+00 -2.156506654e+00 4.708529768e-01 4.708529768e-01 2.92 -1.918725595e+00 -1.918725595e+00 -3.793983385e-01 -3.793983385e-01 -2.166275793e+00 -2.166275793e+00 2.605830510e-01 2.605830510e-01 2.94 -1.973319628e+00 -1.973319628e+00 -5.383149823e-01 -5.383149823e-01 -2.171701599e+00 -2.171701599e+00 6.676563328e-02 6.676563328e-02 2.96 -2.019288452e+00 -2.019288452e+00 -6.831925186e-01 -6.831925186e-01 -2.173065296e+00 -2.173065296e+00 -1.114851400e-01 -1.114851400e-01 2.98 -2.057007448e+00 -2.057007448e+00 -8.148406751e-01 -8.148406751e-01 -2.170636012e+00 -2.170636012e+00 -2.750918611e-01 -2.750918611e-01 3.00 -2.086880602e+00 -2.086880602e+00 -9.340325350e-01 -9.340325350e-01 -2.164671333e+00 -2.164671333e+00 -4.249080033e-01 -4.249080033e-01 3.02 -2.109390981e+00 -2.109390981e+00 -1.041505747e+00 -1.041505747e+00 -2.155417533e+00 -2.155417533e+00 -5.615861836e-01 -5.615861836e-01 3.04 -2.125084469e+00 -2.125084469e+00 -1.137963971e+00 -1.137963971e+00 -2.143110003e+00 -2.143110003e+00 -6.862363344e-01 -6.862363344e-01 3.06 -2.134868338e+00 -2.134868338e+00 -1.224078249e+00 -1.224078249e+00 -2.127973680e+00 -2.127973680e+00 -7.991154514e-01 -7.991154514e-01 3.08 -2.139397660e+00 -2.139397660e+00 -1.300488242e+00 -1.300488242e+00 -2.110223348e+00 -2.110223348e+00 -9.009673826e-01 -9.009673826e-01 3.10 -2.139480959e+00 -2.139480959e+00 -1.367803421e+00 -1.367803421e+00 -2.090063977e+00 -2.090063977e+00 -9.924354900e-01 -9.924354900e-01 3.12 -2.135731728e+00 -2.135731728e+00 -1.426604268e+00 -1.426604268e+00 -2.067691075e+00 -2.067691075e+00 -1.074140465e+00 -1.074140465e+00 3.14 -2.128411920e+00 -2.128411920e+00 -1.477443342e+00 -1.477443342e+00 -2.043290974e+00 -2.043290974e+00 -1.146684763e+00 -1.146684763e+00 3.16 -2.118253267e+00 -2.118253267e+00 -1.520846418e+00 -1.520846418e+00 -2.017041180e+00 -2.017041180e+00 -1.210643402e+00 -1.210643402e+00 3.18 -2.104796632e+00 -2.104796632e+00 -1.557313455e+00 -1.557313455e+00 -1.989110624e+00 -1.989110624e+00 -1.266625242e+00 -1.266625242e+00 3.20 -2.088356961e+00 -2.088356961e+00 -1.587319619e+00 -1.587319619e+00 -1.959659986e+00 -1.959659986e+00 -1.315154563e+00 -1.315154563e+00 3.22 -2.069175129e+00 -2.069175129e+00 -1.611316210e+00 -1.611316210e+00 -1.928841966e+00 -1.928841966e+00 -1.356764022e+00 -1.356764022e+00 3.24 -2.047480338e+00 -2.047480338e+00 -1.629731554e+00 -1.629731554e+00 -1.896801537e+00 -1.896801537e+00 -1.391945568e+00 -1.391945568e+00 3.26 -2.023490552e+00 -2.023490552e+00 -1.642971910e+00 -1.642971910e+00 -1.863676242e+00 -1.863676242e+00 -1.421076343e+00 -1.421076343e+00 3.28 -1.997412839e+00 -1.997412839e+00 -1.651422239e+00 -1.651422239e+00 -1.829596413e+00 -1.829596413e+00 -1.444784306e+00 -1.444784306e+00 3.30 -1.969443796e+00 -1.969443796e+00 -1.655447043e+00 -1.655447043e+00 -1.794685458e+00 -1.794685458e+00 -1.463227329e+00 -1.463227329e+00 3.32 -1.939769875e+00 -1.939769875e+00 -1.655391106e+00 -1.655391106e+00 -1.759060073e+00 -1.759060073e+00 -1.476816031e+00 -1.476816031e+00 3.34 -1.908567756e+00 -1.908567756e+00 -1.651580230e+00 -1.651580230e+00 -1.722830492e+00 -1.722830492e+00 -1.485906099e+00 -1.485906099e+00 3.36 -1.876004687e+00 -1.876004687e+00 -1.644321934e+00 -1.644321934e+00 -1.686100709e+00 -1.686100709e+00 -1.490835058e+00 -1.490835058e+00 3.38 -1.842238835e+00 -1.842238835e+00 -1.633906166e+00 -1.633906166e+00 -1.648968718e+00 -1.648968718e+00 -1.491922954e+00 -1.491922954e+00 3.40 -1.807419584e+00 -1.807419584e+00 -1.620605962e+00 -1.620605962e+00 -1.611526704e+00 -1.611526704e+00 -1.489472967e+00 -1.489472967e+00 3.42 -1.771687874e+00 -1.771687874e+00 -1.604678117e+00 -1.604678117e+00 -1.573861271e+00 -1.573861271e+00 -1.483772038e+00 -1.483772038e+00 3.44 -1.735176513e+00 -1.735176513e+00 -1.586363887e+00 -1.586363887e+00 -1.536053647e+00 -1.536053647e+00 -1.475091479e+00 -1.475091479e+00 3.46 -1.698010465e+00 -1.698010465e+00 -1.565889638e+00 -1.565889638e+00 -1.498179881e+00 -1.498179881e+00 -1.463687519e+00 -1.463687519e+00 3.48 -1.660307147e+00 -1.660307147e+00 -1.543467486e+00 -1.543467486e+00 -1.460311034e+00 -1.460311034e+00 -1.449801854e+00 -1.449801854e+00 3.50 -1.622176729e+00 -1.622176729e+00 -1.519295969e+00 -1.519295969e+00 -1.422513382e+00 -1.422513382e+00 -1.433662180e+00 -1.433662180e+00 3.52 -1.583722379e+00 -1.583722379e+00 -1.493560536e+00 -1.493560536e+00 -1.384848578e+00 -1.384848578e+00 -1.415482665e+00 -1.415482665e+00 3.54 -1.545040561e+00 -1.545040561e+00 -1.466434043e+00 -1.466434043e+00 -1.347373851e+00 -1.347373851e+00 -1.395464446e+00 -1.395464446e+00 3.56 -1.506221282e+00 -1.506221282e+00 -1.438077105e+00 -1.438077105e+00 -1.310142165e+00 -1.310142165e+00 -1.373796066e+00 -1.373796066e+00 3.58 -1.467348350e+00 -1.467348350e+00 -1.408638395e+00 -1.408638395e+00 -1.273202398e+00 -1.273202398e+00 -1.350653897e+00 -1.350653897e+00 3.60 -1.428499623e+00 -1.428499623e+00 -1.378255185e+00 -1.378255185e+00 -1.236599503e+00 -1.236599503e+00 -1.326202557e+00 -1.326202557e+00 3.62 -1.389747239e+00 -1.389747239e+00 -1.347054377e+00 -1.347054377e+00 -1.200374662e+00 -1.200374662e+00 -1.300595272e+00 -1.300595272e+00 3.64 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