# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Guo-J-Ward-L-Babuji-Y-et-al--Li-K-Cl # implementation = 2022--Guo-J--Li-K-Cl--LAMMPS--ipr1 # composition = 173 # 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 2024-11-27 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 8.645185264e+01 nan nan nan 0.90 nan nan nan nan 8.026463234e+01 nan nan nan 0.92 nan nan nan nan 7.453534809e+01 nan nan nan 0.94 nan nan nan nan 6.919854915e+01 nan nan nan 0.96 nan nan nan nan 6.419178678e+01 nan nan nan 0.98 nan nan nan nan 5.946929752e+01 nan nan nan 1.00 nan nan nan nan 5.500607418e+01 nan nan nan 1.02 nan nan nan nan 5.082235333e+01 nan nan nan 1.04 nan nan nan nan 4.691446100e+01 nan nan nan 1.06 nan nan nan nan 4.324748432e+01 nan nan nan 1.08 6.683843683e+01 nan nan nan 3.978828060e+01 nan nan nan 1.10 6.215319815e+01 nan nan nan 3.651418754e+01 nan nan nan 1.12 5.769374089e+01 nan 7.793857838e+01 7.793857838e+01 3.341938666e+01 nan nan nan 1.14 5.345775277e+01 nan 7.246954092e+01 7.246954092e+01 3.048803784e+01 3.048803784e+01 7.382474914e+01 7.382474914e+01 1.16 4.944035218e+01 nan 6.728158680e+01 6.728158680e+01 2.774687896e+01 2.774687896e+01 6.864205101e+01 6.864205101e+01 1.18 4.567168329e+01 nan 6.238308798e+01 6.238308798e+01 2.520640516e+01 2.520640516e+01 6.377879527e+01 6.377879527e+01 1.20 4.214046814e+01 nan 5.776035535e+01 5.776035535e+01 2.283462032e+01 2.283462032e+01 5.920159438e+01 5.920159438e+01 1.22 3.883216643e+01 nan 5.344886167e+01 5.344886167e+01 2.061754019e+01 2.061754019e+01 5.488032029e+01 5.488032029e+01 1.24 3.570377402e+01 nan 4.942506969e+01 4.942506969e+01 1.853300322e+01 1.853300322e+01 5.078789384e+01 5.078789384e+01 1.26 3.273338428e+01 nan 4.565391170e+01 4.565391170e+01 1.656462828e+01 1.656462828e+01 4.691428849e+01 4.691428849e+01 1.28 2.991753937e+01 nan 4.209589009e+01 4.209589009e+01 1.469436948e+01 1.469436948e+01 4.324982892e+01 4.324982892e+01 1.30 2.724390630e+01 2.724390630e+01 3.874009220e+01 3.874009220e+01 1.291699677e+01 1.291699677e+01 3.978474359e+01 3.978474359e+01 1.32 2.471178692e+01 2.471178692e+01 3.560683162e+01 3.560683162e+01 1.124022647e+01 1.124022647e+01 3.650499884e+01 3.650499884e+01 1.34 2.235551077e+01 2.235551077e+01 3.267988987e+01 3.267988987e+01 9.667352932e+00 9.667352932e+00 3.341488591e+01 3.341488591e+01 1.36 2.016494559e+01 2.016494559e+01 2.993895697e+01 2.993895697e+01 8.198621440e+00 8.198621440e+00 3.051006627e+01 3.051006627e+01 1.38 1.811100560e+01 1.811100560e+01 2.738733850e+01 2.738733850e+01 6.853908590e+00 6.853908590e+00 2.778476930e+01 2.778476930e+01 1.40 1.618031615e+01 1.618031615e+01 2.500486531e+01 2.500486531e+01 5.621993350e+00 5.621993350e+00 2.524494610e+01 2.524494610e+01 1.42 1.436338921e+01 1.436338921e+01 2.277927916e+01 2.277927916e+01 4.494575436e+00 4.494575436e+00 2.289176142e+01 2.289176142e+01 1.44 1.264850146e+01 1.264850146e+01 2.070368240e+01 2.070368240e+01 3.459788789e+00 3.459788789e+00 2.071684194e+01 2.071684194e+01 1.46 1.101615297e+01 1.101615297e+01 1.876530598e+01 1.876530598e+01 2.496163859e+00 2.496163859e+00 1.871346068e+01 1.871346068e+01 1.48 9.458967234e+00 9.458967234e+00 1.693830416e+01 1.693830416e+01 1.588642134e+00 1.588642134e+00 1.686757468e+01 1.686757468e+01 1.50 7.973541671e+00 7.973541671e+00 1.519228415e+01 1.519228415e+01 7.274098774e-01 7.274098774e-01 1.515766909e+01 1.515766909e+01 1.52 6.557871188e+00 6.557871188e+00 1.351263239e+01 1.351263239e+01 -8.810452049e-02 -8.810452046e-02 1.356304410e+01 1.356304410e+01 1.54 5.211757380e+00 5.211757380e+00 1.190293108e+01 1.190293108e+01 -8.469821543e-01 -8.469821544e-01 1.207140528e+01 1.207140528e+01 1.56 3.940878100e+00 3.940878100e+00 1.036479375e+01 1.036479375e+01 -1.545461619e+00 -1.545461619e+00 1.067696696e+01 1.067696696e+01 1.58 2.764886846e+00 2.764886846e+00 8.893115519e+00 8.893115519e+00 -2.184109167e+00 -2.184109167e+00 9.370831534e+00 9.370831534e+00 1.60 1.688838457e+00 1.688838457e+00 7.490082748e+00 7.490082748e+00 -2.761897962e+00 -2.761897962e+00 8.144800217e+00 8.144800217e+00 1.62 7.059184244e-01 7.059184244e-01 6.156776784e+00 6.156776784e+00 -3.278804313e+00 -3.278804313e+00 6.999012584e+00 6.999012584e+00 1.64 -1.904912153e-01 -1.904912153e-01 4.891974723e+00 4.891974723e+00 -3.740367493e+00 -3.740367493e+00 5.923505507e+00 5.923505507e+00 1.66 -1.013587814e+00 -1.013587814e+00 3.695791231e+00 3.695791231e+00 -4.154436080e+00 -4.154436080e+00 4.913868938e+00 4.913868938e+00 1.68 -1.773337165e+00 -1.773337165e+00 2.571946841e+00 2.571946841e+00 -4.525066721e+00 -4.525066721e+00 3.965710793e+00 3.965710793e+00 1.70 -2.478037304e+00 -2.478037304e+00 1.526678245e+00 1.526678245e+00 -4.853107430e+00 -4.853107430e+00 3.075534768e+00 3.075534768e+00 1.72 -3.131597838e+00 -3.131597838e+00 5.658251517e-01 5.658251517e-01 -5.138637198e+00 -5.138637198e+00 2.243918921e+00 2.243918921e+00 1.74 -3.734313234e+00 -3.734313234e+00 -3.194165860e-01 -3.194165861e-01 -5.387356180e+00 -5.387356180e+00 1.470743237e+00 1.470743237e+00 1.76 -4.279978821e+00 -4.279978821e+00 -1.125237605e+00 -1.125237605e+00 -5.600656321e+00 -5.600656321e+00 7.544476984e-01 7.544476984e-01 1.78 -4.765172172e+00 -4.765172172e+00 -1.844626349e+00 -1.844626349e+00 -5.777356563e+00 -5.777356563e+00 8.937666172e-02 8.937666170e-02 1.80 -5.195738851e+00 -5.195738851e+00 -2.482655915e+00 -2.482655915e+00 -5.926594320e+00 -5.926594320e+00 -5.299002830e-01 -5.299002830e-01 1.82 -5.573361705e+00 -5.573361705e+00 -3.047163431e+00 -3.047163431e+00 -6.058605567e+00 -6.058605567e+00 -1.105689136e+00 -1.105689136e+00 1.84 -5.901823816e+00 -5.901823816e+00 -3.548880046e+00 -3.548880047e+00 -6.182270854e+00 -6.182270854e+00 -1.639423729e+00 -1.639423729e+00 1.86 -6.186349998e+00 -6.186349998e+00 -3.998484630e+00 -3.998484630e+00 -6.302200983e+00 -6.302200983e+00 -2.127606395e+00 -2.127606395e+00 1.88 -6.432141997e+00 -6.432141997e+00 -4.404529181e+00 -4.404529181e+00 -6.418526308e+00 -6.418526308e+00 -2.572675388e+00 -2.572675388e+00 1.90 -6.644208362e+00 -6.644208362e+00 -4.771878278e+00 -4.771878278e+00 -6.528355995e+00 -6.528355995e+00 -2.978370948e+00 -2.978370948e+00 1.92 -6.822667415e+00 -6.822667415e+00 -5.097730329e+00 -5.097730329e+00 -6.627888282e+00 -6.627888282e+00 -3.352574808e+00 -3.352574808e+00 1.94 -6.963980831e+00 -6.963980831e+00 -5.371682691e+00 -5.371682691e+00 -6.714395459e+00 -6.714395459e+00 -3.702311506e+00 -3.702311506e+00 1.96 -7.064663298e+00 -7.064663298e+00 -5.593330186e+00 -5.593330186e+00 -6.788165674e+00 -6.788165674e+00 -4.030444937e+00 -4.030444937e+00 1.98 -7.127044762e+00 -7.127044762e+00 -5.771007109e+00 -5.771007109e+00 -6.856653129e+00 -6.856653129e+00 -4.339109864e+00 -4.339109864e+00 2.00 -7.161652793e+00 -7.161652793e+00 -5.922107825e+00 -5.922107825e+00 -6.929761738e+00 -6.929761738e+00 -4.627905306e+00 -4.627905306e+00 2.02 -7.170573306e+00 -7.170573306e+00 -6.056390041e+00 -6.056390041e+00 -7.005753581e+00 -7.005753581e+00 -4.893968945e+00 -4.893968945e+00 2.04 -7.146225122e+00 -7.146225122e+00 -6.179579377e+00 -6.179579377e+00 -7.078507725e+00 -7.078507725e+00 -5.138096364e+00 -5.138096364e+00 2.06 -7.092361773e+00 -7.092361773e+00 -6.294067593e+00 -6.294067593e+00 -7.141548552e+00 -7.141548552e+00 -5.362283647e+00 -5.362283647e+00 2.08 -7.015927398e+00 -7.015927398e+00 -6.399264735e+00 -6.399264735e+00 -7.190190241e+00 -7.190190241e+00 -5.568098316e+00 -5.568098316e+00 2.10 -6.925231807e+00 -6.925231807e+00 -6.492910072e+00 -6.492910072e+00 -7.222877822e+00 -7.222877822e+00 -5.755964662e+00 -5.755964662e+00 2.12 -6.829112391e+00 -6.829112391e+00 -6.574403820e+00 -6.574403820e+00 -7.245152196e+00 -7.245152196e+00 -5.925096109e+00 -5.925096109e+00 2.14 -6.734925029e+00 -6.734925029e+00 -6.644241961e+00 -6.644241961e+00 -7.259214379e+00 -7.259214379e+00 -6.072466184e+00 -6.072466184e+00 2.16 -6.648312119e+00 -6.648312119e+00 -6.702441061e+00 -6.702441061e+00 -7.265981276e+00 -7.265981276e+00 -6.196586778e+00 -6.196586778e+00 2.18 -6.573761266e+00 -6.573761266e+00 -6.751552917e+00 -6.751552917e+00 -7.266684653e+00 -7.266684653e+00 -6.300426469e+00 -6.300426469e+00 2.20 -6.515500508e+00 -6.515500508e+00 -6.794410747e+00 -6.794410747e+00 -7.262533851e+00 -7.262533851e+00 -6.386847269e+00 -6.386847269e+00 2.22 -6.481562925e+00 -6.481562925e+00 -6.832724964e+00 -6.832724964e+00 -7.254487764e+00 -7.254487764e+00 -6.456530456e+00 -6.456530456e+00 2.24 -6.482435934e+00 -6.482435934e+00 -6.866404201e+00 -6.866404201e+00 -7.243194000e+00 -7.243194000e+00 -6.511037838e+00 -6.511037838e+00 2.26 -6.524096827e+00 -6.524096827e+00 -6.893548153e+00 -6.893548153e+00 -7.229108292e+00 -7.229108292e+00 -6.552389787e+00 -6.552389787e+00 2.28 -6.607074614e+00 -6.607074614e+00 -6.911016470e+00 -6.911016470e+00 -7.212714480e+00 -7.212714480e+00 -6.585583912e+00 -6.585583912e+00 2.30 -6.723854388e+00 -6.723854388e+00 -6.915716210e+00 -6.915716210e+00 -7.194722518e+00 -7.194722518e+00 -6.614383230e+00 -6.614383230e+00 2.32 -6.859318217e+00 -6.859318217e+00 -6.909622165e+00 -6.909622165e+00 -7.176208452e+00 -7.176208452e+00 -6.639638355e+00 -6.639638355e+00 2.34 -6.994931010e+00 -6.994931010e+00 -6.893355736e+00 -6.893355736e+00 -7.158816355e+00 -7.158816355e+00 -6.661377780e+00 -6.661377780e+00 2.36 -7.114494259e+00 -7.114494259e+00 -6.870049372e+00 -6.870049372e+00 -7.144839767e+00 -7.144839767e+00 -6.679138669e+00 -6.679138669e+00 2.38 -7.208075706e+00 -7.208075706e+00 -6.846614865e+00 -6.846614865e+00 -7.132975777e+00 -7.132975777e+00 -6.692098129e+00 -6.692098129e+00 2.40 -7.272507891e+00 -7.272507891e+00 -6.824636542e+00 -6.824636542e+00 -7.122372986e+00 -7.122372986e+00 -6.699173284e+00 -6.699173284e+00 2.42 -7.309592683e+00 -7.309592683e+00 -6.804395415e+00 -6.804395415e+00 -7.112522400e+00 -7.112522400e+00 -6.701710884e+00 -6.701710884e+00 2.44 -7.329090861e+00 -7.329090861e+00 -6.785929405e+00 -6.785929405e+00 -7.102589512e+00 -7.102589512e+00 -6.700125004e+00 -6.700125004e+00 2.46 -7.337160332e+00 -7.337160332e+00 -6.769081703e+00 -6.769081703e+00 -7.091577341e+00 -7.091577341e+00 -6.694580279e+00 -6.694580279e+00 2.48 -7.336058135e+00 -7.336058135e+00 -6.752366945e+00 -6.752366945e+00 -7.078508327e+00 -7.078508327e+00 -6.683989270e+00 -6.683989270e+00 2.50 -7.327712099e+00 -7.327712099e+00 -6.734591736e+00 -6.734591736e+00 -7.062584165e+00 -7.062584165e+00 -6.667457530e+00 -6.667457530e+00 2.52 -7.313500352e+00 -7.313500352e+00 -6.716060541e+00 -6.716060541e+00 -7.043288129e+00 -7.043288129e+00 -6.645328842e+00 -6.645328842e+00 2.54 -7.294344731e+00 -7.294344731e+00 -6.697275198e+00 -6.697275198e+00 -7.020410176e+00 -7.020410176e+00 -6.618118312e+00 -6.618118312e+00 2.56 -7.271054394e+00 -7.271054394e+00 -6.678956284e+00 -6.678956284e+00 -6.993995839e+00 -6.993995839e+00 -6.586998447e+00 -6.586998447e+00 2.58 -7.244669524e+00 -7.244669524e+00 -6.663756211e+00 -6.663756211e+00 -6.964137480e+00 -6.964137480e+00 -6.555543697e+00 -6.555543697e+00 2.60 -7.216686209e+00 -7.216686209e+00 -6.658821594e+00 -6.658821594e+00 -6.930061224e+00 -6.930061224e+00 -6.526536110e+00 -6.526536110e+00 2.62 -7.189213091e+00 -7.189213091e+00 -6.666704030e+00 -6.666704030e+00 -6.891673280e+00 -6.891673280e+00 -6.500848404e+00 -6.500848404e+00 2.64 -7.165267740e+00 -7.165267740e+00 -6.688009232e+00 -6.688009232e+00 -6.849057704e+00 -6.849057704e+00 -6.478790950e+00 -6.478790950e+00 2.66 -7.147272236e+00 -7.147272236e+00 -6.721470496e+00 -6.721470496e+00 -6.802328608e+00 -6.802328608e+00 -6.460324143e+00 -6.460324143e+00 2.68 -7.130516186e+00 -7.130516186e+00 -6.763895825e+00 -6.763895825e+00 -6.751663128e+00 -6.751663128e+00 -6.445194984e+00 -6.445194984e+00 2.70 -7.114334962e+00 -7.114334962e+00 -6.810633632e+00 -6.810633632e+00 -6.697394122e+00 -6.697394122e+00 -6.433134250e+00 -6.433134250e+00 2.72 -7.098445470e+00 -7.098445470e+00 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