# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-K-H-Lee-B-J--Mg-Pb # implementation = 2018--Jang-H-S--Mg-Pb--LAMMPS--ipr1 # composition = MgPb # 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 1.289625316e+02 1.289625316e+02 nan nan 0.90 nan nan nan nan 1.229696810e+02 1.229696810e+02 nan nan 0.92 nan nan nan nan 1.172321814e+02 1.172321814e+02 nan nan 0.94 nan nan nan nan 1.117397794e+02 1.117397794e+02 nan nan 0.96 nan nan nan nan 1.064826123e+02 1.064826123e+02 nan nan 0.98 nan nan nan nan 1.014511943e+02 1.014511943e+02 nan nan 1.00 nan nan nan nan 9.663640244e+01 9.663640244e+01 nan nan 1.02 nan nan nan nan 9.202946395e+01 9.202946395e+01 nan nan 1.04 1.420835550e+02 1.420835550e+02 nan nan 8.762194331e+01 8.762194331e+01 nan nan 1.06 1.353165420e+02 1.353165420e+02 nan nan 8.340573002e+01 8.340573002e+01 nan nan 1.08 1.288474701e+02 1.288474701e+02 nan nan 7.937302678e+01 7.937302678e+01 nan nan 1.10 1.226638311e+02 1.226638311e+02 nan nan 7.551633804e+01 7.551633804e+01 nan nan 1.12 1.167536255e+02 1.167536255e+02 2.522953090e+02 2.522953090e+02 7.182845888e+01 7.182845888e+01 nan nan 1.14 1.111053424e+02 1.111053424e+02 2.397321063e+02 2.397321063e+02 6.830246443e+01 6.830246443e+01 2.616746870e+02 2.616746870e+02 1.16 1.057079395e+02 1.057079395e+02 2.277542124e+02 2.277542124e+02 6.493169946e+01 6.493169946e+01 2.491036664e+02 2.491036664e+02 1.18 1.005508251e+02 1.005508251e+02 2.163354730e+02 2.163354730e+02 6.170976848e+01 6.170976848e+01 2.370939574e+02 2.370939574e+02 1.20 9.562383963e+01 9.562383963e+01 2.054508694e+02 2.054508694e+02 5.863052610e+01 5.863052610e+01 2.256217289e+02 2.256217289e+02 1.22 9.091723878e+01 9.091723878e+01 1.950764691e+02 1.950764691e+02 5.568806772e+01 5.568806772e+01 2.146641224e+02 2.146641224e+02 1.24 8.642167679e+01 8.642167679e+01 1.851893809e+02 1.851893809e+02 5.287672065e+01 5.287672065e+01 2.041992139e+02 2.041992139e+02 1.26 8.212819057e+01 8.212819057e+01 1.757677097e+02 1.757677097e+02 5.019103537e+01 5.019103537e+01 1.942059768e+02 1.942059768e+02 1.28 7.802818440e+01 7.802818440e+01 1.667905146e+02 1.667905146e+02 4.762577726e+01 4.762577726e+01 1.846642462e+02 1.846642462e+02 1.30 7.411341528e+01 7.411341528e+01 1.582377681e+02 1.582377681e+02 4.517591849e+01 4.517591849e+01 1.755546854e+02 1.755546854e+02 1.32 7.037597878e+01 7.037597878e+01 1.500903174e+02 1.500903174e+02 4.283663031e+01 4.283663031e+01 1.668587523e+02 1.668587523e+02 1.34 6.680829551e+01 6.680829551e+01 1.423298467e+02 1.423298467e+02 4.060327552e+01 4.060327552e+01 1.585586686e+02 1.585586686e+02 1.36 6.340309809e+01 6.340309809e+01 1.349388420e+02 1.349388420e+02 3.847140123e+01 3.847140123e+01 1.506373886e+02 1.506373886e+02 1.38 6.015341866e+01 6.015341866e+01 1.279005562e+02 1.279005562e+02 3.643673195e+01 3.643673195e+01 1.430785708e+02 1.430785708e+02 1.40 5.705257680e+01 5.705257680e+01 1.211989771e+02 1.211989771e+02 3.449516282e+01 3.449516282e+01 1.358665493e+02 1.358665493e+02 1.42 5.409416806e+01 5.409416806e+01 1.148187952e+02 1.148187952e+02 3.264275315e+01 3.264275315e+01 1.289863072e+02 1.289863072e+02 1.44 5.127205281e+01 5.127205281e+01 1.087453741e+02 1.087453741e+02 3.087572016e+01 3.087572016e+01 1.224234504e+02 1.224234504e+02 1.46 4.858034564e+01 4.858034564e+01 1.029647213e+02 1.029647213e+02 2.919043298e+01 2.919043298e+01 1.161641827e+02 1.161641827e+02 1.48 4.601340507e+01 4.601340507e+01 9.746346087e+01 9.746346087e+01 2.758340682e+01 2.758340682e+01 1.101952820e+02 1.101952820e+02 1.50 4.356582375e+01 4.356582375e+01 9.222880677e+01 9.222880677e+01 2.605129739e+01 2.605129739e+01 1.045040769e+02 1.045040769e+02 1.52 4.123241900e+01 4.123241900e+01 8.724853758e+01 8.724853758e+01 2.459089553e+01 2.459089553e+01 9.907842508e+01 9.907842508e+01 1.54 3.900822378e+01 3.900822378e+01 8.251097216e+01 8.251097216e+01 2.319912197e+01 2.319912197e+01 9.390669161e+01 9.390669161e+01 1.56 3.688847794e+01 3.688847794e+01 7.800494641e+01 7.800494641e+01 2.187302235e+01 2.187302235e+01 8.897772863e+01 8.897772863e+01 1.58 3.486861984e+01 3.486861984e+01 7.371979095e+01 7.371979095e+01 2.060976240e+01 2.060976240e+01 8.428085574e+01 8.428085574e+01 1.60 3.294427837e+01 3.294427837e+01 6.964530983e+01 6.964530983e+01 1.940662330e+01 1.940662330e+01 7.980584102e+01 7.980584102e+01 1.62 3.111126519e+01 3.111126519e+01 6.577176001e+01 6.577176001e+01 1.826099718e+01 1.826099718e+01 7.554288298e+01 7.554288298e+01 1.64 2.936556733e+01 2.936556733e+01 6.208983186e+01 6.208983186e+01 1.717038284e+01 1.717038284e+01 7.148259304e+01 7.148259304e+01 1.66 2.770334006e+01 2.770334006e+01 5.859063032e+01 5.859063032e+01 1.613238158e+01 1.613238158e+01 6.761597882e+01 6.761597882e+01 1.68 2.612090010e+01 2.612090010e+01 5.526565703e+01 5.526565703e+01 1.514469321e+01 1.514469321e+01 6.393442805e+01 6.393442805e+01 1.70 2.461471899e+01 2.461471899e+01 5.210679306e+01 5.210679306e+01 1.420511222e+01 1.420511222e+01 6.042969307e+01 6.042969307e+01 1.72 2.318141684e+01 2.318141684e+01 4.910628250e+01 4.910628250e+01 1.331152402e+01 1.331152402e+01 5.709387602e+01 5.709387602e+01 1.74 2.181775625e+01 2.181775625e+01 4.625671664e+01 4.625671664e+01 1.246190145e+01 1.246190145e+01 5.391941454e+01 5.391941454e+01 1.76 2.052063651e+01 2.052063651e+01 4.355101891e+01 4.355101891e+01 1.165430130e+01 1.165430130e+01 5.089906807e+01 5.089906807e+01 1.78 1.928708802e+01 1.928708802e+01 4.098243042e+01 4.098243042e+01 1.088686098e+01 1.088686098e+01 4.802590471e+01 4.802590471e+01 1.80 1.811426693e+01 1.811426693e+01 3.854449610e+01 3.854449610e+01 1.015779542e+01 1.015779542e+01 4.529328852e+01 4.529328852e+01 1.82 1.699944999e+01 1.699944999e+01 3.623105145e+01 3.623105145e+01 9.465393929e+00 9.465393929e+00 4.269486744e+01 4.269486744e+01 1.84 1.594002961e+01 1.594002961e+01 3.403620989e+01 3.403620989e+01 8.808017296e+00 8.808017296e+00 4.022456161e+01 4.022456161e+01 1.86 1.493350916e+01 1.493350916e+01 3.195435057e+01 3.195435057e+01 8.184094939e+00 8.184094939e+00 3.787655213e+01 3.787655213e+01 1.88 1.397749836e+01 1.397749836e+01 2.998010676e+01 2.998010676e+01 7.592122179e+00 7.592122179e+00 3.564527037e+01 3.564527037e+01 1.90 1.306970892e+01 1.306970892e+01 2.810835472e+01 2.810835472e+01 7.030657624e+00 7.030657624e+00 3.352538760e+01 3.352538760e+01 1.92 1.220795039e+01 1.220795039e+01 2.633420305e+01 2.633420305e+01 6.498320636e+00 6.498320636e+00 3.151180512e+01 3.151180512e+01 1.94 1.139012609e+01 1.139012609e+01 2.465298251e+01 2.465298251e+01 5.993788912e+00 5.993788912e+00 2.959964467e+01 2.959964467e+01 1.96 1.061422927e+01 1.061422927e+01 2.306023621e+01 2.306023621e+01 5.515796143e+00 5.515796143e+00 2.778423938e+01 2.778423938e+01 1.98 9.878339361e+00 9.878339361e+00 2.155171031e+01 2.155171031e+01 5.063129773e+00 5.063129773e+00 2.606112493e+01 2.606112493e+01 2.00 9.180618469e+00 9.180618469e+00 2.012334508e+01 2.012334508e+01 4.634628839e+00 4.634628839e+00 2.442603118e+01 2.442603118e+01 2.02 8.519307919e+00 8.519307919e+00 1.877126631e+01 1.877126631e+01 4.229181892e+00 4.229181892e+00 2.287487403e+01 2.287487403e+01 2.04 7.892724985e+00 7.892724985e+00 1.749177716e+01 1.749177716e+01 3.845725005e+00 3.845725005e+00 2.140374775e+01 2.140374775e+01 2.06 7.299259742e+00 7.299259742e+00 1.628135029e+01 1.628135029e+01 3.483239852e+00 3.483239852e+00 2.000891742e+01 2.000891742e+01 2.08 6.737372046e+00 6.737372046e+00 1.513662038e+01 1.513662038e+01 3.140751862e+00 3.140751862e+00 1.868681189e+01 1.868681189e+01 2.10 6.205588631e+00 6.205588631e+00 1.405437696e+01 1.405437696e+01 2.817328447e+00 2.817328447e+00 1.743401685e+01 1.743401685e+01 2.12 5.702500330e+00 5.702500330e+00 1.303155751e+01 1.303155751e+01 2.512077296e+00 2.512077296e+00 1.624726831e+01 1.624726831e+01 2.14 5.226759402e+00 5.226759402e+00 1.206524096e+01 1.206524096e+01 2.224144738e+00 2.224144738e+00 1.512344621e+01 1.512344621e+01 2.16 4.777076971e+00 4.777076971e+00 1.115264131e+01 1.115264131e+01 1.952714167e+00 1.952714167e+00 1.405956844e+01 1.405956844e+01 2.18 4.352220568e+00 4.352220568e+00 1.029110169e+01 1.029110169e+01 1.697004526e+00 1.697004526e+00 1.305278497e+01 1.305278497e+01 2.20 3.951011773e+00 3.951011773e+00 9.478088597e+00 9.478088597e+00 1.456268859e+00 1.456268859e+00 1.210037229e+01 1.210037229e+01 2.22 3.572323949e+00 3.572323949e+00 8.711186347e+00 8.711186347e+00 1.229792907e+00 1.229792907e+00 1.119972809e+01 1.119972809e+01 2.24 3.215080073e+00 3.215080073e+00 7.988091862e+00 7.988091862e+00 1.016893773e+00 1.016893773e+00 1.034836605e+01 1.034836605e+01 2.26 2.878250651e+00 2.878250651e+00 7.306609604e+00 7.306609604e+00 8.169186243e-01 8.169186243e-01 9.543911021e+00 9.543911021e+00 2.28 2.560851724e+00 2.560851724e+00 6.664646771e+00 6.664646771e+00 6.292434614e-01 6.292434614e-01 8.784094203e+00 8.784094203e+00 2.30 2.261942944e+00 2.261942944e+00 6.060208684e+00 6.060208684e+00 4.532719236e-01 4.532719236e-01 8.066748680e+00 8.066748680e+00 2.32 1.980625742e+00 1.980625742e+00 5.491394381e+00 5.491394381e+00 2.884341473e-01 2.884341473e-01 7.389805048e+00 7.389805048e+00 2.34 1.716041559e+00 1.716041559e+00 4.956392402e+00 4.956392402e+00 1.341856684e-01 1.341856684e-01 6.751287258e+00 6.751287258e+00 2.36 1.467370157e+00 1.467370157e+00 4.453476760e+00 4.453476760e+00 -9.993632457e-03 -9.993632457e-03 6.149308614e+00 6.149308614e+00 2.38 1.233827994e+00 1.233827994e+00 3.981003084e+00 3.981003084e+00 -1.446005418e-01 -1.446005418e-01 5.582067948e+00 5.582067948e+00 2.40 1.014666670e+00 1.014666670e+00 3.537404938e+00 3.537404938e+00 -2.701094864e-01 -2.701094864e-01 5.047845942e+00 5.047845942e+00 2.42 8.091714326e-01 8.091714326e-01 3.121190290e+00 3.121190290e+00 -3.869734666e-01 -3.869734666e-01 4.545001611e+00 4.545001611e+00 2.44 6.166597461e-01 6.166597461e-01 2.730938145e+00 2.730938145e+00 -4.956249533e-01 -4.956249533e-01 4.071968919e+00 4.071968919e+00 2.46 4.364799186e-01 4.364799186e-01 2.365295322e+00 2.365295322e+00 -5.964767490e-01 -5.964767490e-01 3.627253549e+00 3.627253549e+00 2.48 2.680097854e-01 2.680097854e-01 2.022973377e+00 2.022973377e+00 -6.899228146e-01 -6.899228146e-01 3.209429794e+00 3.209429794e+00 2.50 1.106554477e-01 1.106554477e-01 1.702745650e+00 1.702745650e+00 -7.763390640e-01 -7.763390640e-01 2.817137587e+00 2.817137587e+00 2.52 -3.614993892e-02 -3.614993892e-02 1.403444458e+00 1.403444458e+00 -8.560841262e-01 -8.560841262e-01 2.449079647e+00 2.449079647e+00 2.54 -1.729473238e-01 -1.729473238e-01 1.123958396e+00 1.123958396e+00 -9.295000785e-01 -9.295000785e-01 2.104018748e+00 2.104018748e+00 2.56 -3.002528742e-01 -3.002528742e-01 8.632297704e-01 8.632297704e-01 -9.969131494e-01 -9.969131494e-01 1.780775100e+00 1.780775100e+00 2.58 -4.185590418e-01 -4.185590418e-01 6.202521332e-01 6.202521332e-01 -1.058634395e+00 -1.058634395e+00 1.478223839e+00 1.478223839e+00 2.60 -5.283355851e-01 -5.283355851e-01 3.940679381e-01 3.940679381e-01 -1.114960348e+00 -1.114960348e+00 1.195292623e+00 1.195292623e+00 2.62 -6.300305496e-01 -6.300305496e-01 1.837662892e-01 1.837662892e-01 -1.166173642e+00 -1.166173642e+00 9.309593256e-01 9.309593256e-01 2.64 -7.240712069e-01 -7.240712069e-01 -1.151920300e-02 -1.151920300e-02 -1.212543612e+00 -1.212543612e+00 6.842498328e-01 6.842498328e-01 2.66 -8.108649556e-01 -8.108649556e-01 -1.926124755e-01 -1.926124755e-01 -1.254326869e+00 -1.254326869e+00 4.542359246e-01 4.542359246e-01 2.68 -8.908001842e-01 -8.908001842e-01 -3.602969712e-01 -3.602969712e-01 -1.291767859e+00 -1.291767859e+00 2.400332501e-01 2.400332501e-01 2.70 -9.642470981e-01 -9.642470981e-01 -5.153175145e-01 -5.153175145e-01 -1.325099390e+00 -1.325099390e+00 4.079938716e-02 4.079938716e-02 2.72 -1.031558513e+00 -1.031558513e+00 -6.583820989e-01 -6.583820989e-01 -1.354543154e+00 -1.354543154e+00 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