# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = KLi # 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 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 nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan 6.726928727e+02 nan nan nan 0.96 nan nan nan nan 6.229089497e+02 nan nan nan 0.98 nan nan nan nan nan 5.773787578e+02 nan nan 1.00 nan nan nan nan 5.356786002e+02 5.356786002e+02 nan nan 1.02 nan nan nan nan 4.974327678e+02 4.974327678e+02 nan nan 1.04 nan nan nan nan 4.623053476e+02 4.623053476e+02 nan nan 1.06 nan nan nan nan 4.300034128e+02 4.300034128e+02 nan nan 1.08 nan nan nan nan 4.002631152e+02 4.002631152e+02 nan nan 1.10 6.265492604e+02 6.265492604e+02 nan nan 3.728513743e+02 3.728513743e+02 nan nan 1.12 5.855724059e+02 5.855724059e+02 nan nan 3.475569802e+02 3.475569802e+02 nan nan 1.14 5.476387569e+02 5.476387569e+02 nan nan 3.241939718e+02 3.241939718e+02 nan nan 1.16 5.124823713e+02 5.124823713e+02 nan nan 3.025928074e+02 3.025928074e+02 nan nan 1.18 4.798721719e+02 4.798721719e+02 nan nan 2.826036729e+02 2.826036729e+02 nan nan 1.20 4.495893767e+02 4.495893767e+02 nan nan 2.640870036e+02 2.640870036e+02 nan nan 1.22 4.214399903e+02 4.214399903e+02 nan nan 2.469185026e+02 2.469185026e+02 nan nan 1.24 3.952466318e+02 3.952466318e+02 nan 5.502631795e+02 2.309878947e+02 2.309878947e+02 nan 5.885058353e+02 1.26 3.708548019e+02 3.708548019e+02 5.175014662e+02 5.175014662e+02 2.161897614e+02 2.161897614e+02 5.538194663e+02 5.538194663e+02 1.28 3.481182637e+02 3.481182637e+02 4.869175312e+02 4.869175312e+02 2.024357949e+02 2.024357949e+02 5.214387763e+02 5.214387763e+02 1.30 3.269077744e+02 3.269077744e+02 4.583433872e+02 4.583433872e+02 1.896423505e+02 1.896423505e+02 4.911863728e+02 4.911863728e+02 1.32 3.071053783e+02 3.071053783e+02 4.316235068e+02 4.316235068e+02 1.777312514e+02 1.777312514e+02 4.628980118e+02 4.628980118e+02 1.34 2.886060460e+02 2.886060460e+02 4.066205001e+02 4.066205001e+02 1.666351679e+02 1.666351679e+02 4.364261471e+02 4.364261471e+02 1.36 2.713134726e+02 2.713134726e+02 3.832100035e+02 3.832100035e+02 1.562924400e+02 1.562924400e+02 4.116368238e+02 4.116368238e+02 1.38 2.551396073e+02 2.551396073e+02 3.612766643e+02 3.612766643e+02 1.466453276e+02 1.466453276e+02 3.884050781e+02 3.884050781e+02 1.40 2.400034595e+02 2.400034595e+02 3.407142641e+02 3.407142641e+02 1.376418687e+02 1.376418687e+02 3.666162642e+02 3.666162642e+02 1.42 2.258338072e+02 2.258338072e+02 3.214252270e+02 3.214252270e+02 1.292336385e+02 1.292336385e+02 3.461672238e+02 3.461672238e+02 1.44 2.125604181e+02 2.125604181e+02 3.033244934e+02 3.033244934e+02 1.213799697e+02 1.213799697e+02 3.269620448e+02 3.269620448e+02 1.46 2.001230013e+02 2.001230013e+02 2.863286851e+02 2.863286851e+02 1.140399596e+02 1.140399596e+02 3.089128224e+02 3.089128224e+02 1.48 1.884662729e+02 1.884662729e+02 2.703624594e+02 2.703624594e+02 1.071775730e+02 1.071775730e+02 2.919404361e+02 2.919404361e+02 1.50 1.775360003e+02 1.775360003e+02 2.553531551e+02 2.553531551e+02 1.007576236e+02 1.007576236e+02 2.759728306e+02 2.759728306e+02 1.52 1.672802245e+02 1.672802245e+02 2.412420115e+02 2.412420115e+02 9.475092172e+01 9.475092172e+01 2.609428429e+02 2.609428429e+02 1.54 1.576547244e+02 1.576547244e+02 2.279679448e+02 2.279679448e+02 8.912793590e+01 8.912793590e+01 2.467869013e+02 2.467869013e+02 1.56 1.486164719e+02 1.486164719e+02 2.154749258e+02 2.154749258e+02 8.386177452e+01 8.386177452e+01 2.334506640e+02 2.334506640e+02 1.58 1.401250318e+02 1.401250318e+02 2.037108542e+02 2.037108542e+02 7.892726247e+01 7.892726247e+01 2.208801456e+02 2.208801456e+02 1.60 1.321412177e+02 1.321412177e+02 1.926251055e+02 1.926251055e+02 7.430023197e+01 7.430023197e+01 2.090283031e+02 2.090283031e+02 1.62 1.246322673e+02 1.246322673e+02 1.821756133e+02 1.821756133e+02 6.995981713e+01 6.995981713e+01 1.978496056e+02 1.978496056e+02 1.64 1.175665435e+02 1.175665435e+02 1.723215880e+02 1.723215880e+02 6.588615660e+01 6.588615660e+01 1.873010011e+02 1.873010011e+02 1.66 1.109160259e+02 1.109160259e+02 1.630243684e+02 1.630243684e+02 6.206067988e+01 6.206067988e+01 1.773440630e+02 1.773440630e+02 1.68 1.046524125e+02 1.046524125e+02 1.542485988e+02 1.542485988e+02 5.846662858e+01 5.846662858e+01 1.679429127e+02 1.679429127e+02 1.70 9.875129071e+01 9.875129071e+01 1.459618696e+02 1.459618696e+02 5.508902132e+01 5.508902132e+01 1.590633990e+02 1.590633990e+02 1.72 9.318925199e+01 9.318925199e+01 1.381335362e+02 1.381335362e+02 5.191324358e+01 5.191324358e+01 1.506731155e+02 1.506731155e+02 1.74 8.794464116e+01 8.794464116e+01 1.307350871e+02 1.307350871e+02 4.892556988e+01 4.892556988e+01 1.427432814e+02 1.427432814e+02 1.76 8.299727757e+01 8.299727757e+01 1.237400687e+02 1.237400687e+02 4.611392765e+01 4.611392765e+01 1.352455175e+02 1.352455175e+02 1.78 7.832874943e+01 7.832874943e+01 1.171255221e+02 1.171255221e+02 4.346721438e+01 4.346721438e+01 1.281538484e+02 1.281538484e+02 1.80 7.392213356e+01 7.392213356e+01 1.108693322e+02 1.108693322e+02 4.097513214e+01 4.097513214e+01 1.214450859e+02 1.214450859e+02 1.82 6.976128118e+01 6.976128118e+01 1.049505001e+02 1.049505001e+02 3.862800973e+01 3.862800973e+01 1.150967899e+02 1.150967899e+02 1.84 6.583081806e+01 6.583081806e+01 9.934952380e+01 9.934952380e+01 3.641687776e+01 3.641687776e+01 1.090884144e+02 1.090884144e+02 1.86 6.211832445e+01 6.211832445e+01 9.404766537e+01 9.404766537e+01 3.433325536e+01 3.433325536e+01 1.033997709e+02 1.033997709e+02 1.88 5.861094621e+01 5.861094621e+01 8.902864849e+01 8.902864849e+01 3.236941974e+01 3.236941974e+01 9.801235973e+01 9.801235973e+01 1.90 5.529604332e+01 5.529604332e+01 8.427689060e+01 8.427689060e+01 3.051840363e+01 3.051840363e+01 9.290846020e+01 9.290846020e+01 1.92 5.216320358e+01 5.216320358e+01 7.977717523e+01 7.977717523e+01 2.877324897e+01 2.877324897e+01 8.807243999e+01 8.807243999e+01 1.94 4.920230707e+01 4.920230707e+01 7.551381393e+01 7.551381393e+01 2.712661313e+01 2.712661313e+01 8.348913931e+01 8.348913931e+01 1.96 4.640430341e+01 4.640430341e+01 7.147638808e+01 7.147638808e+01 2.557392389e+01 2.557392389e+01 7.914410531e+01 7.914410531e+01 1.98 4.375989083e+01 4.375989083e+01 6.765252234e+01 6.765252234e+01 2.410969498e+01 2.410969498e+01 7.502304732e+01 7.502304732e+01 2.00 4.126039397e+01 4.126039397e+01 6.403026803e+01 6.403026803e+01 2.272846814e+01 2.272846814e+01 7.111436718e+01 7.111436718e+01 2.02 3.889903355e+01 3.889903355e+01 6.059838241e+01 6.059838241e+01 2.142513245e+01 2.142513245e+01 6.740671206e+01 6.740671206e+01 2.04 3.666833460e+01 3.666833460e+01 5.734612481e+01 5.734612481e+01 2.019489845e+01 2.019489845e+01 6.388897993e+01 6.388897993e+01 2.06 3.456126450e+01 3.456126450e+01 5.426330779e+01 5.426330779e+01 1.903327860e+01 1.903327860e+01 6.055070045e+01 6.055070045e+01 2.08 3.257137997e+01 3.257137997e+01 5.134102896e+01 5.134102896e+01 1.793607290e+01 1.793607290e+01 5.738180413e+01 5.738180413e+01 2.10 3.069242809e+01 3.069242809e+01 4.857033072e+01 4.857033072e+01 1.689935790e+01 1.689935790e+01 5.437317710e+01 5.437317710e+01 2.12 2.891846822e+01 2.891846822e+01 4.594278726e+01 4.594278726e+01 1.591947765e+01 1.591947765e+01 5.151636799e+01 5.151636799e+01 2.14 2.724381235e+01 2.724381235e+01 4.345043051e+01 4.345043051e+01 1.499298364e+01 1.499298364e+01 4.880327566e+01 4.880327566e+01 2.16 2.566278783e+01 2.566278783e+01 4.108529533e+01 4.108529533e+01 1.411619098e+01 1.411619098e+01 4.622674477e+01 4.622674477e+01 2.18 2.417060501e+01 2.417060501e+01 3.884103035e+01 3.884103035e+01 1.328679795e+01 1.328679795e+01 4.377965883e+01 4.377965883e+01 2.20 2.276118894e+01 2.276118894e+01 3.671017815e+01 3.671017815e+01 1.250175250e+01 1.250175250e+01 4.145492848e+01 4.145492848e+01 2.22 2.143104196e+01 2.143104196e+01 3.468796150e+01 3.468796150e+01 1.175920474e+01 1.175920474e+01 3.924674313e+01 3.924674313e+01 2.24 2.017550296e+01 2.017550296e+01 3.276880729e+01 3.276880729e+01 1.105690781e+01 1.105690781e+01 3.714912956e+01 3.714912956e+01 2.26 1.899023786e+01 1.899023786e+01 3.094728828e+01 3.094728828e+01 1.039268191e+01 1.039268191e+01 3.515624591e+01 3.515624591e+01 2.28 1.787121489e+01 1.787121489e+01 2.921836828e+01 2.921836828e+01 9.764530312e+00 9.764530312e+00 3.326285402e+01 3.326285402e+01 2.30 1.681436928e+01 1.681436928e+01 2.757736717e+01 2.757736717e+01 9.170615819e+00 9.170615819e+00 3.146408810e+01 3.146408810e+01 2.32 1.581585984e+01 1.581585984e+01 2.601992660e+01 2.601992660e+01 8.609238638e+00 8.609238638e+00 2.975532573e+01 2.975532573e+01 2.34 1.487206507e+01 1.487206507e+01 2.454197694e+01 2.454197694e+01 8.078815958e+00 8.078815958e+00 2.813205795e+01 2.813205795e+01 2.36 1.397958045e+01 1.397958045e+01 2.313918042e+01 2.313918042e+01 7.577863667e+00 7.577863667e+00 2.659000208e+01 2.659000208e+01 2.38 1.313521600e+01 1.313521600e+01 2.180856280e+01 2.180856280e+01 7.104980384e+00 7.104980384e+00 2.512510846e+01 2.512510846e+01 2.40 1.233599376e+01 1.233599376e+01 2.054679664e+01 2.054679664e+01 6.658833907e+00 6.658833907e+00 2.373347632e+01 2.373347632e+01 2.42 1.157914439e+01 1.157914439e+01 1.935064106e+01 1.935064106e+01 6.238150044e+00 6.238150044e+00 2.241096102e+01 2.241096102e+01 2.44 1.086210268e+01 1.086210268e+01 1.821701810e+01 1.821701810e+01 5.841703703e+00 5.841703703e+00 2.115480293e+01 2.115480293e+01 2.46 1.018250146e+01 1.018250146e+01 1.714299271e+01 1.714299271e+01 5.468312059e+00 5.468312059e+00 1.996167452e+01 1.996167452e+01 2.48 9.537841541e+00 9.537841541e+00 1.612575583e+01 1.612575583e+01 5.116829558e+00 5.116829558e+00 1.882870173e+01 1.882870173e+01 2.50 8.926218640e+00 8.926218640e+00 1.516246490e+01 1.516246490e+01 4.785999216e+00 4.785999216e+00 1.775292085e+01 1.775292085e+01 2.52 8.346092645e+00 8.346092645e+00 1.425049577e+01 1.425049577e+01 4.474713803e+00 4.474713803e+00 1.673101817e+01 1.673101817e+01 2.54 7.795902418e+00 7.795902418e+00 1.338762317e+01 1.338762317e+01 4.182204123e+00 4.182204123e+00 1.576094343e+01 1.576094343e+01 2.56 7.274083122e+00 7.274083122e+00 1.257139776e+01 1.257139776e+01 3.907422545e+00 3.907422545e+00 1.484027315e+01 1.484027315e+01 2.58 6.779208798e+00 6.779208798e+00 1.179945704e+01 1.179945704e+01 3.649358903e+00 3.649358903e+00 1.396660847e+01 1.396660847e+01 2.60 6.309976321e+00 6.309976321e+00 1.106952099e+01 1.106952099e+01 3.407039921e+00 3.407039921e+00 1.313767228e+01 1.313767228e+01 2.62 5.865189667e+00 5.865189667e+00 1.037861214e+01 1.037861214e+01 3.179137739e+00 3.179137739e+00 1.235118502e+01 1.235118502e+01 2.64 5.443744856e+00 5.443744856e+00 9.725380473e+00 9.725380473e+00 2.965077085e+00 2.965077085e+00 1.160502172e+01 1.160502172e+01 2.66 5.044615903e+00 5.044615903e+00 9.108026368e+00 9.108026368e+00 2.764200342e+00 2.764200342e+00 1.089756121e+01 1.089756121e+01 2.68 4.666842010e+00 4.666842010e+00 8.524526347e+00 8.524526347e+00 2.575650253e+00 2.575650253e+00 1.022695668e+01 1.022695668e+01 2.70 4.309516198e+00 4.309516198e+00 7.972947700e+00 7.972947700e+00 2.398614415e+00 2.398614415e+00 9.591418117e+00 9.591418117e+00 2.72 3.971775480e+00 3.971775480e+00 7.451447470e+00 7.451447470e+00 2.232324537e+00 2.232324537e+00 8.989236441e+00 8.989236441e+00 2.74 3.652792616e+00 3.652792616e+00 6.958102529e+00 6.958102529e+00 2.076055766e+00 2.076055766e+00 8.418776710e+00 8.418776710e+00 2.76 3.351769426e+00 3.351769426e+00 6.491298431e+00 6.491298431e+00 1.929126020e+00 1.929126020e+00 7.878472353e+00 7.878472353e+00 2.78 3.067931588e+00 3.067931588e+00 6.049666571e+00 6.049666571e+00 1.790895274e+00 1.790895274e+00 7.366820466e+00 7.366820466e+00 2.80 2.800524800e+00 2.800524800e+00 5.631695020e+00 5.631695020e+00 1.660764794e+00 1.660764794e+00 6.882378089e+00 6.882378089e+00 2.82 2.548812167e+00 2.548812167e+00 5.235963298e+00 5.235963298e+00 1.538176262e+00 1.538176262e+00 6.423759349e+00 6.423759349e+00 2.84 2.312072624e+00 2.312072624e+00 4.861140387e+00 4.861140387e+00 1.422610791e+00 1.422610791e+00 5.989633361e+00 5.989633361e+00 2.86 2.089600238e+00 2.089600238e+00 4.505982470e+00 4.505982470e+00 1.313587797e+00 1.313587797e+00 5.578394441e+00 5.578394441e+00 2.88 1.880677243e+00 1.880677243e+00 4.169330358e+00 4.169330358e+00 1.210663724e+00 1.210663724e+00 5.189185858e+00 5.189185858e+00 2.90 1.684366641e+00 1.684366641e+00 3.850106579e+00 3.850106579e+00 1.113430612e+00 1.113430612e+00 4.820879876e+00 4.820879876e+00 2.92 1.500390086e+00 1.500390086e+00 3.547312120e+00 3.547312120e+00 1.021514504e+00 1.021514504e+00 4.472312145e+00 4.472312145e+00 2.94 1.327631955e+00 1.327631955e+00 3.260022827e+00 3.260022827e+00 9.345737191e-01 9.345737191e-01 4.142367808e+00 4.142367808e+00 2.96 1.165687895e+00 1.165687895e+00 2.987385498e+00 2.987385498e+00 8.522969707e-01 8.522969707e-01 3.830087891e+00 3.830087891e+00 2.98 1.014344538e+00 1.014344538e+00 2.728613698e+00 2.728613698e+00 7.744013846e-01 7.744013846e-01 3.534491125e+00 3.534491125e+00 3.00 8.729711576e-01 8.729711576e-01 2.482983346e+00 2.482983346e+00 7.006304138e-01 7.006304138e-01 3.254649483e+00 3.254649483e+00 3.02 7.409688877e-01 7.409688877e-01 2.249828138e+00 2.249828138e+00 6.307516900e-01 6.307516900e-01 2.989687063e+00 2.989687063e+00 3.04 6.176744997e-01 6.176744997e-01 2.028407555e+00 2.028407555e+00 5.645548369e-01 5.645548369e-01 2.738428241e+00 2.738428241e+00 3.06 5.026441365e-01 5.026441365e-01 1.818252537e+00 1.818252537e+00 5.018203442e-01 5.018203442e-01 2.500366352e+00 2.500366352e+00 3.08 3.953959384e-01 3.953959384e-01 1.618865306e+00 1.618865306e+00 4.423639936e-01 4.423639936e-01 2.274969244e+00 2.274969244e+00 3.10 2.954461944e-01 2.954461944e-01 1.429817268e+00 1.429817268e+00 3.860879041e-01 3.860879041e-01 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