# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = HW # 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 1.753030987e+02 1.753030987e+02 nan nan 0.78 nan nan nan nan 1.600327221e+02 1.600327221e+02 nan nan 0.80 nan nan nan nan 1.463067848e+02 1.463067848e+02 nan nan 0.82 nan nan nan nan 1.341651276e+02 1.341651276e+02 nan nan 0.84 nan nan nan nan 1.231474466e+02 1.231474466e+02 nan nan 0.86 1.864573044e+02 1.864573044e+02 nan nan 1.129718858e+02 1.129718858e+02 nan nan 0.88 1.722129931e+02 1.722129931e+02 nan nan 1.035824887e+02 1.035824887e+02 nan nan 0.90 1.592493098e+02 1.592493098e+02 nan nan 9.487308904e+01 9.487308904e+01 nan nan 0.92 1.473517462e+02 1.473517462e+02 nan nan 8.679672228e+01 8.679672228e+01 nan nan 0.94 1.365995578e+02 1.365995578e+02 nan nan 7.965935511e+01 7.965935511e+01 nan nan 0.96 1.267804287e+02 1.267804287e+02 nan nan 7.338866408e+01 7.338866408e+01 nan nan 0.98 1.175726692e+02 1.175726692e+02 1.608506370e+02 1.608506370e+02 6.764989833e+01 6.764989833e+01 1.686720197e+02 1.686720197e+02 1.00 1.089487492e+02 1.089487492e+02 1.495748389e+02 1.495748389e+02 6.239111739e+01 6.239111739e+01 1.566957907e+02 1.566957907e+02 1.02 1.008502581e+02 1.008502581e+02 1.391233632e+02 1.391233632e+02 5.753456929e+01 5.753456929e+01 1.457439043e+02 1.457439043e+02 1.04 9.321305008e+01 9.321305008e+01 1.296708740e+02 1.296708740e+02 5.302546393e+01 5.302546393e+01 1.356441090e+02 1.356441090e+02 1.06 8.601377504e+01 8.601377504e+01 1.208173750e+02 1.208173750e+02 4.880273745e+01 4.880273745e+01 1.263153996e+02 1.263153996e+02 1.08 7.947032548e+01 7.947032548e+01 1.124334821e+02 1.124334821e+02 4.480125467e+01 4.480125467e+01 1.177144318e+02 1.177144318e+02 1.10 7.363484113e+01 7.363484113e+01 1.045514909e+02 1.045514909e+02 4.101990640e+01 4.101990640e+01 1.096542960e+02 1.096542960e+02 1.12 6.822238452e+01 6.822238452e+01 9.715692207e+01 9.715692207e+01 3.744514402e+01 3.744514402e+01 1.020260798e+02 1.020260798e+02 1.14 6.317295617e+01 6.317295617e+01 9.021110805e+01 9.021110805e+01 3.404690522e+01 3.404690522e+01 9.485143469e+01 9.485143469e+01 1.16 5.845127206e+01 5.845127206e+01 8.369291939e+01 8.369291939e+01 3.085687231e+01 3.085687231e+01 8.813458071e+01 8.813458071e+01 1.18 5.401417162e+01 5.401417162e+01 7.751605964e+01 7.751605964e+01 2.784540484e+01 2.784540484e+01 8.179730086e+01 8.179730086e+01 1.20 4.984569399e+01 4.984569399e+01 7.166314129e+01 7.166314129e+01 2.499532584e+01 2.499532584e+01 7.583153407e+01 7.583153407e+01 1.22 4.592164022e+01 4.592164022e+01 6.615132136e+01 6.615132136e+01 2.230321808e+01 2.230321808e+01 7.021284469e+01 7.021284469e+01 1.24 4.219821750e+01 4.219821750e+01 6.099531557e+01 6.099531557e+01 1.978642761e+01 1.978642761e+01 6.491740040e+01 6.491740040e+01 1.26 3.866757789e+01 3.866757789e+01 5.623758167e+01 5.623758167e+01 1.750874859e+01 1.750874859e+01 5.994499808e+01 5.994499808e+01 1.28 3.533183741e+01 3.533183741e+01 5.182692136e+01 5.182692136e+01 1.544490058e+01 1.544490058e+01 5.533257531e+01 5.533257531e+01 1.30 3.216179298e+01 3.216179298e+01 4.772213579e+01 4.772213579e+01 1.356587154e+01 1.356587154e+01 5.105856714e+01 5.105856714e+01 1.32 2.915462080e+01 2.915462080e+01 4.394938425e+01 4.394938425e+01 1.184900761e+01 1.184900761e+01 4.711655667e+01 4.711655667e+01 1.34 2.632967424e+01 2.632967424e+01 4.049823643e+01 4.049823643e+01 1.026866521e+01 1.026866521e+01 4.350413313e+01 4.350413313e+01 1.36 2.365954504e+01 2.365954504e+01 3.728398607e+01 3.728398607e+01 8.802309220e+00 8.802309220e+00 4.014364543e+01 4.014364543e+01 1.38 2.113226183e+01 2.113226183e+01 3.425907813e+01 3.425907813e+01 7.440667341e+00 7.440667341e+00 3.698254965e+01 3.698254965e+01 1.40 1.874499024e+01 1.874499024e+01 3.141127923e+01 3.141127923e+01 6.185960876e+00 6.185960876e+00 3.400497082e+01 3.400497082e+01 1.42 1.649539871e+01 1.649539871e+01 2.872968146e+01 2.872968146e+01 5.041140727e+00 5.041140727e+00 3.120130648e+01 3.120130648e+01 1.44 1.442570436e+01 1.442570436e+01 2.619762835e+01 2.619762835e+01 4.003397900e+00 4.003397900e+00 2.856266247e+01 2.856266247e+01 1.46 1.255342272e+01 1.255342272e+01 2.381102159e+01 2.381102159e+01 3.068588798e+00 3.068588798e+00 2.607771750e+01 2.607771750e+01 1.48 1.085042297e+01 1.085042297e+01 2.156764868e+01 2.156764868e+01 2.229845801e+00 2.229845801e+00 2.373240816e+01 2.373240816e+01 1.50 9.300388607e+00 9.300388607e+00 1.945343547e+01 1.945343547e+01 1.473330009e+00 1.473330009e+00 2.152602852e+01 2.152602852e+01 1.52 7.887202047e+00 7.887202047e+00 1.744356604e+01 1.744356604e+01 7.718879704e-01 7.718879704e-01 1.946622834e+01 1.946622834e+01 1.54 6.593113013e+00 6.593113013e+00 1.553318827e+01 1.553318827e+01 1.124880270e-01 1.124880270e-01 1.758525921e+01 1.758525921e+01 1.56 5.400796907e+00 5.400796907e+00 1.372512237e+01 1.372512237e+01 -5.102296082e-01 -5.102296082e-01 1.589823121e+01 1.589823121e+01 1.58 4.299971089e+00 4.299971089e+00 1.202200410e+01 1.202200410e+01 -1.096204348e+00 -1.096204348e+00 1.436791019e+01 1.436791019e+01 1.60 3.287086497e+00 3.287086497e+00 1.044109485e+01 1.044109485e+01 -1.619656250e+00 -1.619656250e+00 1.295582568e+01 1.295582568e+01 1.62 2.364461076e+00 2.364461076e+00 9.036959971e+00 9.036959971e+00 -2.027143453e+00 -2.027143453e+00 1.164950700e+01 1.164950700e+01 1.64 1.531903906e+00 1.531903906e+00 7.812094264e+00 7.812094264e+00 -2.317424032e+00 -2.317424032e+00 1.044309463e+01 1.044309463e+01 1.66 7.862554834e-01 7.862554834e-01 6.708759009e+00 6.708759009e+00 -2.544441628e+00 -2.544441628e+00 9.331194087e+00 9.331194087e+00 1.68 1.238988261e-01 1.238988261e-01 5.690343725e+00 5.690343725e+00 -2.740363880e+00 -2.740363880e+00 8.304305156e+00 8.304305156e+00 1.70 -4.605446448e-01 -4.605446448e-01 4.744142534e+00 4.744142534e+00 -2.913708494e+00 -2.913708494e+00 7.352527658e+00 7.352527658e+00 1.72 -9.738479564e-01 -9.738479564e-01 3.861332734e+00 3.861332734e+00 -3.069304751e+00 -3.069304751e+00 6.467819778e+00 6.467819778e+00 1.74 -1.433545710e+00 -1.433545710e+00 3.034407125e+00 3.034407125e+00 -3.211636230e+00 -3.211636230e+00 5.645998377e+00 5.645998377e+00 1.76 -1.855259991e+00 -1.855259991e+00 2.276221372e+00 2.276221372e+00 -3.339728211e+00 -3.339728211e+00 4.883463092e+00 4.883463092e+00 1.78 -2.246666385e+00 -2.246666385e+00 1.593568965e+00 1.593568965e+00 -3.448180600e+00 -3.448180600e+00 4.181001617e+00 4.181001617e+00 1.80 -2.611399839e+00 -2.611399839e+00 9.847668438e-01 9.847668438e-01 -3.534423021e+00 -3.534423021e+00 3.545170934e+00 3.545170934e+00 1.82 -2.950670147e+00 -2.950670147e+00 4.470276569e-01 4.470276569e-01 -3.597128095e+00 -3.597128095e+00 2.972627486e+00 2.972627486e+00 1.84 -3.253048597e+00 -3.253048597e+00 -2.602244104e-02 -2.602244104e-02 -3.637937460e+00 -3.637937460e+00 2.444678647e+00 2.444678647e+00 1.86 -3.484666798e+00 -3.484666798e+00 -4.415678127e-01 -4.415678127e-01 -3.656574372e+00 -3.656574372e+00 1.949234956e+00 1.949234956e+00 1.88 -3.622948142e+00 -3.622948142e+00 -8.066546184e-01 -8.066546184e-01 -3.651837584e+00 -3.651837584e+00 1.483295620e+00 1.483295620e+00 1.90 -3.695068340e+00 -3.695068340e+00 -1.128357294e+00 -1.128357294e+00 -3.622505385e+00 -3.622505385e+00 1.044896483e+00 1.044896483e+00 1.92 -3.737300424e+00 -3.737300424e+00 -1.412044974e+00 -1.412044974e+00 -3.568272926e+00 -3.568272926e+00 6.357819858e-01 6.357819858e-01 1.94 -3.766086346e+00 -3.766086346e+00 -1.663209954e+00 -1.663209954e+00 -3.494962518e+00 -3.494962518e+00 2.596750963e-01 2.596750963e-01 1.96 -3.787554635e+00 -3.787554635e+00 -1.886795983e+00 -1.886795983e+00 -3.409437290e+00 -3.409437290e+00 -7.487938480e-02 -7.487938480e-02 1.98 -3.805921027e+00 -3.805921027e+00 -2.083203482e+00 -2.083203482e+00 -3.314292773e+00 -3.314292773e+00 -3.743192648e-01 -3.743192648e-01 2.00 -3.825353539e+00 -3.825353539e+00 -2.254127707e+00 -2.254127707e+00 -3.211901981e+00 -3.211901981e+00 -6.466980365e-01 -6.466980365e-01 2.02 -3.848085115e+00 -3.848085115e+00 -2.402609661e+00 -2.402609661e+00 -3.104413048e+00 -3.104413048e+00 -8.950131042e-01 -8.950131042e-01 2.04 -3.870039122e+00 -3.870039122e+00 -2.530033139e+00 -2.530033139e+00 -2.993086797e+00 -2.993086797e+00 -1.122156030e+00 -1.122156030e+00 2.06 -3.887686338e+00 -3.887686338e+00 -2.637557788e+00 -2.637557788e+00 -2.879168668e+00 -2.879168668e+00 -1.330890237e+00 -1.330890237e+00 2.08 -3.898734829e+00 -3.898734829e+00 -2.726790963e+00 -2.726790963e+00 -2.764340633e+00 -2.764340633e+00 -1.521754844e+00 -1.521754844e+00 2.10 -3.901611255e+00 -3.901611255e+00 -2.799428282e+00 -2.799428282e+00 -2.650321084e+00 -2.650321084e+00 -1.695383717e+00 -1.695383717e+00 2.12 -3.896754453e+00 -3.896754453e+00 -2.860792839e+00 -2.860792839e+00 -2.538803272e+00 -2.538803272e+00 -1.852979211e+00 -1.852979211e+00 2.14 -3.883288290e+00 -3.883288290e+00 -2.918404186e+00 -2.918404186e+00 -2.431167253e+00 -2.431167253e+00 -1.995622048e+00 -1.995622048e+00 2.16 -3.859599413e+00 -3.859599413e+00 -2.974863812e+00 -2.974863812e+00 -2.327724155e+00 -2.327724155e+00 -2.123747298e+00 -2.123747298e+00 2.18 -3.824033344e+00 -3.824033344e+00 -3.031784719e+00 -3.031784719e+00 -2.228371938e+00 -2.228371938e+00 -2.237649101e+00 -2.237649101e+00 2.20 -3.775028611e+00 -3.775028611e+00 -3.089386772e+00 -3.089386772e+00 -2.132612109e+00 -2.132612109e+00 -2.338108293e+00 -2.338108293e+00 2.22 -3.712140101e+00 -3.712140101e+00 -3.147413235e+00 -3.147413235e+00 -2.039964160e+00 -2.039964160e+00 -2.427240291e+00 -2.427240291e+00 2.24 -3.639483386e+00 -3.639483386e+00 -3.204576116e+00 -3.204576116e+00 -1.950341408e+00 -1.950341408e+00 -2.506385107e+00 -2.506385107e+00 2.26 -3.560488757e+00 -3.560488757e+00 -3.252739205e+00 -3.252739205e+00 -1.863833812e+00 -1.863833812e+00 -2.576499780e+00 -2.576499780e+00 2.28 -3.475946786e+00 -3.475946786e+00 -3.281675693e+00 -3.281675693e+00 -1.780535488e+00 -1.780535488e+00 -2.638193142e+00 -2.638193142e+00 2.30 -3.386551984e+00 -3.386551984e+00 -3.286031823e+00 -3.286031823e+00 -1.700543846e+00 -1.700543846e+00 -2.691998524e+00 -2.691998524e+00 2.32 -3.292996702e+00 -3.292996702e+00 -3.273801456e+00 -3.273801456e+00 -1.623959350e+00 -1.623959350e+00 -2.738665654e+00 -2.738665654e+00 2.34 -3.195969487e+00 -3.195969487e+00 -3.255206690e+00 -3.255206690e+00 -1.550875843e+00 -1.550875843e+00 -2.779032785e+00 -2.779032785e+00 2.36 -3.096161976e+00 -3.096161976e+00 -3.237035924e+00 -3.237035924e+00 -1.481651477e+00 -1.481651477e+00 -2.815003932e+00 -2.815003932e+00 2.38 -2.994478427e+00 -2.994478427e+00 -3.220900142e+00 -3.220900142e+00 -1.417203623e+00 -1.417203623e+00 -2.848851072e+00 -2.848851072e+00 2.40 -2.892046192e+00 -2.892046192e+00 -3.206985773e+00 -3.206985773e+00 -1.357259922e+00 -1.357259922e+00 -2.881733525e+00 -2.881733525e+00 2.42 -2.789992227e+00 -2.789992227e+00 -3.195057714e+00 -3.195057714e+00 -1.301107995e+00 -1.301107995e+00 -2.914623497e+00 -2.914623497e+00 2.44 -2.689429584e+00 -2.689429584e+00 -3.184881349e+00 -3.184881349e+00 -1.248036178e+00 -1.248036178e+00 -2.947981960e+00 -2.947981960e+00 2.46 -2.591412363e+00 -2.591412363e+00 -3.176163714e+00 -3.176163714e+00 -1.197335759e+00 -1.197335759e+00 -2.981884994e+00 -2.981884994e+00 2.48 -2.496405914e+00 -2.496405914e+00 -3.167830252e+00 -3.167830252e+00 -1.148301003e+00 -1.148301003e+00 -3.016121708e+00 -3.016121708e+00 2.50 -2.404474472e+00 -2.404474472e+00 -3.158349602e+00 -3.158349602e+00 -1.100229203e+00 -1.100229203e+00 -3.048096956e+00 -3.048096956e+00 2.52 -2.315458161e+00 -2.315458161e+00 -3.146754935e+00 -3.146754935e+00 -1.052420726e+00 -1.052420726e+00 -3.072471489e+00 -3.072471489e+00 2.54 -2.229021774e+00 -2.229021774e+00 -3.132277713e+00 -3.132277713e+00 -1.004179123e+00 -1.004179123e+00 -3.083771622e+00 -3.083771622e+00 2.56 -2.144858128e+00 -2.144858128e+00 -3.114180338e+00 -3.114180338e+00 -9.548115879e-01 -9.548115879e-01 -3.079882170e+00 -3.079882170e+00 2.58 -2.062908537e+00 -2.062908537e+00 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-2.826395074e+00 -2.826395074e+00 -5.167874102e-01 -5.167874102e-01 -2.876894940e+00 -2.876894940e+00 2.74 -1.496587764e+00 -1.496587764e+00 -2.771575287e+00 -2.771575287e+00 -4.607271146e-01 -4.607271146e-01 -2.842468201e+00 -2.842468201e+00 2.76 -1.439419220e+00 -1.439419220e+00 -2.714164725e+00 -2.714164725e+00 -4.013063440e-01 -4.013063440e-01 -2.806828843e+00 -2.806828843e+00 2.78 -1.385416547e+00 -1.385416547e+00 -2.654485803e+00 -2.654485803e+00 -3.480272426e-01 -3.480272426e-01 -2.770093194e+00 -2.770093194e+00 2.80 -1.334127023e+00 -1.334127023e+00 -2.592831500e+00 -2.592831500e+00 -2.999393837e-01 -2.999393837e-01 -2.732805116e+00 -2.732805116e+00 2.82 -1.285099584e+00 -1.285099584e+00 -2.529488183e+00 -2.529488183e+00 -2.416521820e-01 -2.416521820e-01 -2.695602977e+00 -2.695602977e+00 2.84 -1.237884828e+00 -1.237884828e+00 -2.464734775e+00 -2.464734775e+00 -1.733880145e-01 -1.733880145e-01 -2.659110944e+00 -2.659110944e+00 2.86 -1.192035037e+00 -1.192035037e+00 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