# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Zhou-X-W-Foster-M-E-van-Swol-F-B-et-al--Cd-Te-Se # implementation = 2014--Zhou-X-W--Cd-Te-Se--LAMMPS--ipr1 # composition = CdSe # 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 1.274949580e+01 1.274949580e+01 2.569978324e+01 2.569978324e+01 3.967468124e+00 3.967468124e+00 3.015690347e+01 3.015690347e+01 2.02 1.147267971e+01 1.147267971e+01 2.366412882e+01 2.366412882e+01 3.347451782e+00 3.347451782e+00 2.791432048e+01 2.791432048e+01 2.04 1.028793570e+01 1.028793570e+01 2.176078119e+01 2.176078119e+01 2.776522823e+00 2.776522823e+00 2.581423072e+01 2.581423072e+01 2.06 9.189323875e+00 9.189323875e+00 1.998179211e+01 1.998179211e+01 2.251216034e+00 2.251216034e+00 2.384789509e+01 2.384789509e+01 2.08 8.171203022e+00 8.171203022e+00 1.831970484e+01 1.831970484e+01 1.768312150e+00 1.768312150e+00 2.200715137e+01 2.200715137e+01 2.10 7.228360181e+00 7.228360181e+00 1.676735003e+01 1.676735003e+01 1.324820162e+00 1.324820162e+00 2.028419234e+01 2.028419234e+01 2.12 6.355749939e+00 6.355749939e+00 1.531774872e+01 1.531774872e+01 9.179609525e-01 9.179609525e-01 1.867155067e+01 1.867155067e+01 2.14 5.548551752e+00 5.548551752e+00 1.396426271e+01 1.396426271e+01 5.451523066e-01 5.451523066e-01 1.716212171e+01 1.716212171e+01 2.16 4.802104294e+00 4.802104294e+00 1.270047356e+01 1.270047356e+01 2.039953724e-01 2.039953724e-01 1.574908854e+01 1.574908854e+01 2.18 4.112499318e+00 4.112499318e+00 1.152101946e+01 1.152101946e+01 -1.077372596e-01 -1.077372596e-01 1.442674332e+01 1.442674332e+01 2.20 3.476005500e+00 3.476005500e+00 1.042078171e+01 1.042078171e+01 -3.921125437e-01 -3.921125437e-01 1.318962745e+01 1.318962745e+01 2.22 2.889149543e+00 2.889149543e+00 9.395005839e+00 9.395005839e+00 -6.510458915e-01 -6.510458915e-01 1.203265183e+01 1.203265183e+01 2.24 2.348677819e+00 2.348677819e+00 8.439250049e+00 8.439250049e+00 -8.863100761e-01 -8.863100761e-01 1.095104470e+01 1.095104470e+01 2.26 1.851538111e+00 1.851538111e+00 7.549356609e+00 7.549356609e+00 -1.099544004e+00 -1.099544004e+00 9.940326035e+00 9.940326035e+00 2.28 1.394867089e+00 1.394867089e+00 6.721424692e+00 6.721424692e+00 -1.292264655e+00 -1.292264655e+00 8.996290613e+00 8.996290613e+00 2.30 9.759786186e-01 9.759786186e-01 5.951775471e+00 5.951775471e+00 -1.465883811e+00 -1.465883811e+00 8.114993562e+00 8.114993562e+00 2.32 5.923530820e-01 5.923530820e-01 5.236911861e+00 5.236911861e+00 -1.621729556e+00 -1.621729556e+00 7.292739107e+00 7.292739107e+00 2.34 2.416271601e-01 2.416271601e-01 4.573482786e+00 4.573482786e+00 -1.761067894e+00 -1.761067894e+00 6.526073611e+00 6.526073611e+00 2.36 -7.841538681e-02 -7.841538681e-02 3.958275376e+00 3.958275376e+00 -1.885109853e+00 -1.885109853e+00 5.811783087e+00 5.811783087e+00 2.38 -3.698526327e-01 -3.698526327e-01 3.388202089e+00 3.388202089e+00 -1.995030831e+00 -1.995030831e+00 5.146892055e+00 5.146892055e+00 2.40 -6.346322257e-01 -6.346322257e-01 2.860441343e+00 2.860441343e+00 -2.091888610e+00 -2.091888610e+00 4.528653715e+00 4.528653715e+00 2.42 -8.745789386e-01 -8.745789386e-01 2.372263056e+00 2.372263056e+00 -2.176726523e+00 -2.176726523e+00 3.954510875e+00 3.954510875e+00 2.44 -1.091401180e+00 -1.091401180e+00 1.921220067e+00 1.921220067e+00 -2.250473534e+00 -2.250473534e+00 3.422014036e+00 3.422014036e+00 2.46 -1.286697333e+00 -1.286697333e+00 1.505090240e+00 1.505090240e+00 -2.313967224e+00 -2.313967224e+00 2.928721975e+00 2.928721975e+00 2.48 -1.461961477e+00 -1.461961477e+00 1.121819194e+00 1.121819194e+00 -2.367961781e+00 -2.367961781e+00 2.472186118e+00 2.472186118e+00 2.50 -1.618589746e+00 -1.618589746e+00 7.695295483e-01 7.695295483e-01 -2.413095291e+00 -2.413095291e+00 2.049979920e+00 2.049979920e+00 2.52 -1.757887150e+00 -1.757887150e+00 4.465135702e-01 4.465135702e-01 -2.449847342e+00 -2.449847342e+00 1.659829380e+00 1.659829380e+00 2.54 -1.881076782e+00 -1.881076782e+00 1.511795980e-01 1.511795980e-01 -2.478567692e+00 -2.478567692e+00 1.299617966e+00 1.299617966e+00 2.56 -1.989309844e+00 -1.989309844e+00 -1.180568458e-01 -1.180568458e-01 -2.499638775e+00 -2.499638775e+00 9.675470061e-01 9.675470061e-01 2.58 -2.083675690e+00 -2.083675690e+00 -3.628847987e-01 -3.628847987e-01 -2.513581888e+00 -2.513581888e+00 6.618435179e-01 6.618435179e-01 2.60 -2.165208542e+00 -2.165208542e+00 -5.850875006e-01 -5.850875006e-01 -2.521099567e+00 -2.521099567e+00 3.808603951e-01 3.808603951e-01 2.62 -2.234887186e+00 -2.234887186e+00 -7.862584646e-01 -7.862584646e-01 -2.522805269e+00 -2.522805269e+00 1.230156627e-01 1.230156627e-01 2.64 -2.293634649e+00 -2.293634649e+00 -9.684649264e-01 -9.684649264e-01 -2.519861110e+00 -2.519861110e+00 -1.131030497e-01 -1.131030497e-01 2.66 -2.342285638e+00 -2.342285638e+00 -1.132726068e+00 -1.132726068e+00 -2.512437220e+00 -2.512437220e+00 -3.288335596e-01 -3.288335596e-01 2.68 -2.381659432e+00 -2.381659432e+00 -1.280238829e+00 -1.280238829e+00 -2.500927673e+00 -2.500927673e+00 -5.254433073e-01 -5.254433073e-01 2.70 -2.412472225e+00 -2.412472225e+00 -1.412119939e+00 -1.412119939e+00 -2.485685867e+00 -2.485685867e+00 -7.041334812e-01 -7.041334812e-01 2.72 -2.435393596e+00 -2.435393596e+00 -1.529408021e+00 -1.529408021e+00 -2.467022821e+00 -2.467022821e+00 -8.660414778e-01 -8.660414778e-01 2.74 -2.451054094e+00 -2.451054094e+00 -1.633085393e+00 -1.633085393e+00 -2.445231869e+00 -2.445231869e+00 -1.012241416e+00 -1.012241416e+00 2.76 -2.460051790e+00 -2.460051790e+00 -1.724080767e+00 -1.724080767e+00 -2.420589522e+00 -2.420589522e+00 -1.143741888e+00 -1.143741888e+00 2.78 -2.462959549e+00 -2.462959549e+00 -1.803272035e+00 -1.803272035e+00 -2.393356424e+00 -2.393356424e+00 -1.261482011e+00 -1.261482011e+00 2.80 -2.460331397e+00 -2.460331397e+00 -1.871488474e+00 -1.871488474e+00 -2.363777969e+00 -2.363777969e+00 -1.366329261e+00 -1.366329261e+00 2.82 -2.452705941e+00 -2.452705941e+00 -1.929513287e+00 -1.929513287e+00 -2.332085184e+00 -2.332085184e+00 -1.459086890e+00 -1.459086890e+00 2.84 -2.440602050e+00 -2.440602050e+00 -1.978085764e+00 -1.978085764e+00 -2.298495391e+00 -2.298495391e+00 -1.540515930e+00 -1.540515930e+00 2.86 -2.424502122e+00 -2.424502122e+00 -2.017903374e+00 -2.017903374e+00 -2.263212868e+00 -2.263212868e+00 -1.611366652e+00 -1.611366652e+00 2.88 -2.404821837e+00 -2.404821837e+00 -2.049623839e+00 -2.049623839e+00 -2.226429529e+00 -2.226429529e+00 -1.672398668e+00 -1.672398668e+00 2.90 -2.381875326e+00 -2.381875326e+00 -2.073867004e+00 -2.073867004e+00 -2.188325518e+00 -2.188325518e+00 -1.724363927e+00 -1.724363927e+00 2.92 -2.355860230e+00 -2.355860230e+00 -2.091216680e+00 -2.091216680e+00 -2.149069791e+00 -2.149069791e+00 -1.767922421e+00 -1.767922421e+00 2.94 -2.326892851e+00 -2.326892851e+00 -2.102222359e+00 -2.102222359e+00 -2.108820675e+00 -2.108820675e+00 -1.803886056e+00 -1.803886056e+00 2.96 -2.295099111e+00 -2.295099111e+00 -2.107400884e+00 -2.107400884e+00 -2.067726404e+00 -2.067726404e+00 -1.832728982e+00 -1.832728982e+00 2.98 -2.260712923e+00 -2.260712923e+00 -2.107237962e+00 -2.107237962e+00 -2.025925602e+00 -2.025925602e+00 -1.854984683e+00 -1.854984683e+00 3.00 -2.224079078e+00 -2.224079078e+00 -2.102189664e+00 -2.102189664e+00 -1.983547780e+00 -1.983547780e+00 -1.871148432e+00 -1.871148432e+00 3.02 -2.185610574e+00 -2.185610574e+00 -2.092683814e+00 -2.092683814e+00 -1.940713788e+00 -1.940713788e+00 -1.881678871e+00 -1.881678871e+00 3.04 -2.145689620e+00 -2.145689620e+00 -2.079121305e+00 -2.079121305e+00 -1.897536248e+00 -1.897536248e+00 -1.887000723e+00 -1.887000723e+00 3.06 -2.104800776e+00 -2.104800776e+00 -2.061877320e+00 -2.061877320e+00 -1.854119974e+00 -1.854119974e+00 -1.887511860e+00 -1.887511860e+00 3.08 -2.062940250e+00 -2.062940250e+00 -2.041302502e+00 -2.041302502e+00 -1.810562355e+00 -1.810562355e+00 -1.883594541e+00 -1.883594541e+00 3.10 -2.020296938e+00 -2.020296938e+00 -2.017724059e+00 -2.017724059e+00 -1.766953758e+00 -1.766953758e+00 -1.875625521e+00 -1.875625521e+00 3.12 -1.977018127e+00 -1.977018127e+00 -1.991446757e+00 -1.991446757e+00 -1.723377857e+00 -1.723377857e+00 -1.863972405e+00 -1.863972405e+00 3.14 -1.933237123e+00 -1.933237123e+00 -1.962753889e+00 -1.962753889e+00 -1.679911995e+00 -1.679911995e+00 -1.848997841e+00 -1.848997841e+00 3.16 -1.889077873e+00 -1.889077873e+00 -1.931908173e+00 -1.931908173e+00 -1.636627507e+00 -1.636627507e+00 -1.831022583e+00 -1.831022583e+00 3.18 -1.844655439e+00 -1.844655439e+00 -1.899152624e+00 -1.899152624e+00 -1.593590028e+00 -1.593590028e+00 -1.810398526e+00 -1.810398526e+00 3.20 -1.800076454e+00 -1.800076454e+00 -1.864711379e+00 -1.864711379e+00 -1.550859795e+00 -1.550859795e+00 -1.787358450e+00 -1.787358450e+00 3.22 -1.755439551e+00 -1.755439551e+00 -1.828790537e+00 -1.828790537e+00 -1.508491925e+00 -1.508491925e+00 -1.762157739e+00 -1.762157739e+00 3.24 -1.710835770e+00 -1.710835770e+00 -1.791579038e+00 -1.791579038e+00 -1.466536682e+00 -1.466536682e+00 -1.735032240e+00 -1.735032240e+00 3.26 -1.666348974e+00 -1.666348974e+00 -1.753249696e+00 -1.753249696e+00 -1.425039746e+00 -1.425039746e+00 -1.706200747e+00 -1.706200747e+00 3.28 -1.622056186e+00 -1.622056186e+00 -1.713960322e+00 -1.713960322e+00 -1.384042437e+00 -1.384042437e+00 -1.675867366e+00 -1.675867366e+00 3.30 -1.578027963e+00 -1.578027963e+00 -1.673855263e+00 -1.673855263e+00 -1.343581954e+00 -1.343581954e+00 -1.644222180e+00 -1.644222180e+00 3.32 -1.534328753e+00 -1.534328753e+00 -1.633067331e+00 -1.633067331e+00 -1.303691613e+00 -1.303691613e+00 -1.611441913e+00 -1.611441913e+00 3.34 -1.491017168e+00 -1.491017168e+00 -1.591720298e+00 -1.591720298e+00 -1.264401020e+00 -1.264401020e+00 -1.577690442e+00 -1.577690442e+00 3.36 -1.448146326e+00 -1.448146326e+00 -1.549932240e+00 -1.549932240e+00 -1.225736293e+00 -1.225736293e+00 -1.543119390e+00 -1.543119390e+00 3.38 -1.405764132e+00 -1.405764132e+00 -1.507819762e+00 -1.507819762e+00 -1.187720245e+00 -1.187720245e+00 -1.507868622e+00 -1.507868622e+00 3.40 -1.363913543e+00 -1.363913543e+00 -1.465503077e+00 -1.465503077e+00 -1.150372560e+00 -1.150372560e+00 -1.472066688e+00 -1.472066688e+00 3.42 -1.322632818e+00 -1.322632818e+00 -1.423111647e+00 -1.423111647e+00 -1.113709941e+00 -1.113709941e+00 -1.435831244e+00 -1.435831244e+00 3.44 -1.281955780e+00 -1.281955780e+00 -1.380789617e+00 -1.380789617e+00 -1.077746293e+00 -1.077746293e+00 -1.399269449e+00 -1.399269449e+00 3.46 -1.241912038e+00 -1.241912038e+00 -1.338699262e+00 -1.338699262e+00 -1.042492858e+00 -1.042492858e+00 -1.362478295e+00 -1.362478295e+00 3.48 -1.202527197e+00 -1.202527197e+00 -1.297020028e+00 -1.297020028e+00 -1.007958345e+00 -1.007958345e+00 -1.325544910e+00 -1.325544910e+00 3.50 -1.163823057e+00 -1.163823057e+00 -1.255939988e+00 -1.255939988e+00 -9.741490639e-01 -9.741490639e-01 -1.288546818e+00 -1.288546818e+00 3.52 -1.125817815e+00 -1.125817815e+00 -1.215637414e+00 -1.215637414e+00 -9.410690476e-01 -9.410690476e-01 -1.251552192e+00 -1.251552192e+00 3.54 -1.088526237e+00 -1.088526237e+00 -1.176253236e+00 -1.176253236e+00 -9.087201626e-01 -9.087201626e-01 -1.214620068e+00 -1.214620068e+00 3.56 -1.051959805e+00 -1.051959805e+00 -1.137861495e+00 -1.137861495e+00 -8.771021933e-01 -8.771021933e-01 -1.177800546e+00 -1.177800546e+00 3.58 -1.016126897e+00 -1.016126897e+00 -1.100451424e+00 -1.100451424e+00 -8.462129615e-01 -8.462129615e-01 -1.141135035e+00 -1.141135035e+00 3.60 -9.810329022e-01 -9.810329022e-01 -1.063935483e+00 -1.063935483e+00 -8.160483893e-01 -8.160483893e-01 -1.104656506e+00 -1.104656506e+00 3.62 -9.466803711e-01 -9.466803711e-01 -1.028187310e+00 -1.028187310e+00 -7.866025937e-01 -7.866025937e-01 -1.068389864e+00 -1.068389864e+00 3.64 -9.130691136e-01 -9.130691136e-01 -9.930941321e-01 -9.930941321e-01 -7.578679390e-01 -7.578679390e-01 -1.032352438e+00 -1.032352438e+00 3.66 -8.801963304e-01 -8.801963304e-01 -9.585953228e-01 -9.585953228e-01 -7.298351181e-01 -7.298351181e-01 -9.965547141e-01 -9.965547141e-01 3.68 -8.480566867e-01 -8.480566867e-01 -9.246834032e-01 -9.246834032e-01 -7.024931880e-01 -7.024931880e-01 -9.610013870e-01 -9.610013870e-01 3.70 -8.166424333e-01 -8.166424333e-01 -8.913497970e-01 -8.913497970e-01 -6.758296454e-01 -6.758296454e-01 -9.256928910e-01 -9.256928910e-01 3.72 -7.859434708e-01 -7.859434708e-01 -8.586417395e-01 -8.586417395e-01 -6.498304551e-01 -6.498304551e-01 -8.906275211e-01 -8.906275211e-01 3.74 -7.559474350e-01 -7.559474350e-01 -8.266997208e-01 -8.266997208e-01 -6.244800985e-01 -6.244800985e-01 -8.558043444e-01 -8.558043444e-01 3.76 -7.266397742e-01 -7.266397742e-01 -7.954009779e-01 -7.954009779e-01 -5.997616160e-01 -5.997616160e-01 -8.212270834e-01 -8.212270834e-01 3.78 -6.980038270e-01 -6.980038270e-01 -7.647436852e-01 -7.647436852e-01 -5.756566500e-01 -5.756566500e-01 -7.869089973e-01 -7.869089973e-01 3.80 -6.700208929e-01 -6.700208929e-01 -7.347204949e-01 -7.347204949e-01 -5.521454837e-01 -5.521454837e-01 -7.528787553e-01 -7.528787553e-01 3.82 -6.426703124e-01 -6.426703124e-01 -7.053147443e-01 -7.053147443e-01 -5.292070881e-01 -5.292070881e-01 -7.191868825e-01 -7.191868825e-01 3.84 -6.159295689e-01 -6.159295689e-01 -6.765072923e-01 -6.765072923e-01 -5.068191881e-01 -5.068191881e-01 -6.859119374e-01 -6.859119374e-01 3.86 -5.897743881e-01 -5.897743881e-01 -6.482766529e-01 -6.482766529e-01 -4.849583296e-01 -4.849583296e-01 -6.531647259e-01 -6.531647259e-01 3.88 -5.641788645e-01 -5.641788645e-01 -6.205991585e-01 -6.205991585e-01 -4.635999672e-01 -4.635999672e-01 -6.210880279e-01 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