# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Kim-Y-M-Jung-I-H-Lee-B-J--Mg-Li # implementation = 2012--Kim-Y-M--Mg-Li--LAMMPS--ipr1 # composition = LiMg # 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 2.206340674e+00 2.206340674e+00 nan nan 0.80 nan nan nan nan 2.262450910e+00 2.262450910e+00 nan nan 0.82 nan nan nan nan 2.300513668e+00 2.300513668e+00 nan nan 0.84 nan nan nan nan 2.322485293e+00 2.322485293e+00 nan nan 0.86 nan nan nan nan 2.330141614e+00 2.330141614e+00 nan nan 0.88 nan nan nan nan 2.325094069e+00 2.325094069e+00 nan nan 0.90 5.577559047e+00 5.577559047e+00 nan nan 2.308804406e+00 2.308804406e+00 nan nan 0.92 5.522211933e+00 5.522211933e+00 nan nan 2.282598065e+00 2.282598065e+00 nan nan 0.94 5.454420586e+00 5.454420586e+00 nan nan 2.247676400e+00 2.247676400e+00 nan nan 0.96 5.375471978e+00 5.375471978e+00 nan nan 2.205127801e+00 2.205127801e+00 nan nan 0.98 5.286560153e+00 5.286560153e+00 3.834132367e+01 3.834132367e+01 2.155937828e+00 2.155937828e+00 nan nan 1.00 5.188792341e+00 5.188792341e+00 3.664326867e+01 3.664326867e+01 2.100998459e+00 2.100998459e+00 3.954296930e+01 3.954296930e+01 1.02 5.083194633e+00 5.083194633e+00 3.501101118e+01 3.501101118e+01 2.041116498e+00 2.041116498e+00 3.794918268e+01 3.794918268e+01 1.04 4.970717318e+00 4.970717318e+00 3.344215225e+01 3.344215225e+01 1.977021241e+00 1.977021241e+00 3.640886746e+01 3.640886746e+01 1.06 4.852239865e+00 4.852239865e+00 3.193437730e+01 3.193437730e+01 1.909371466e+00 1.909371466e+00 3.492050637e+01 3.492050637e+01 1.08 4.728575574e+00 4.728575574e+00 3.048545317e+01 3.048545317e+01 1.838761785e+00 1.838761785e+00 3.348261375e+01 3.348261375e+01 1.10 4.600475945e+00 4.600475945e+00 2.909322538e+01 2.909322538e+01 1.765728442e+00 1.765728442e+00 3.209373550e+01 3.209373550e+01 1.12 4.468634760e+00 4.468634760e+00 2.775561542e+01 2.775561542e+01 1.690754586e+00 1.690754586e+00 3.075244903e+01 3.075244903e+01 1.14 4.333691886e+00 4.333691886e+00 2.647061813e+01 2.647061813e+01 1.614275068e+00 1.614275068e+00 2.945736311e+01 2.945736311e+01 1.16 4.196236864e+00 4.196236864e+00 2.523629919e+01 2.523629919e+01 1.536680826e+00 1.536680826e+00 2.820711780e+01 2.820711780e+01 1.18 4.056812244e+00 4.056812244e+00 2.405079268e+01 2.405079268e+01 1.458322855e+00 1.458322855e+00 2.700038415e+01 2.700038415e+01 1.20 3.915916712e+00 3.915916712e+00 2.291229873e+01 2.291229873e+01 1.379515838e+00 1.379515838e+00 2.583586406e+01 2.583586406e+01 1.22 3.774008030e+00 3.774008030e+00 2.181908125e+01 2.181908125e+01 1.300541447e+00 1.300541447e+00 2.471228997e+01 2.471228997e+01 1.24 3.631505769e+00 3.631505769e+00 2.076946573e+01 2.076946573e+01 1.221651343e+00 1.221651343e+00 2.362842455e+01 2.362842455e+01 1.26 3.488793879e+00 3.488793879e+00 1.976183711e+01 1.976183711e+01 1.143069914e+00 1.143069914e+00 2.258306042e+01 2.258306042e+01 1.28 3.346223099e+00 3.346223099e+00 1.879463772e+01 1.879463772e+01 1.064996765e+00 1.064996765e+00 2.157501981e+01 2.157501981e+01 1.30 3.204113198e+00 3.204113198e+00 1.786636533e+01 1.786636533e+01 9.876089838e-01 9.876089838e-01 2.060315413e+01 2.060315413e+01 1.32 3.062755090e+00 3.062755090e+00 1.697557120e+01 1.697557120e+01 9.110632028e-01 9.110632028e-01 1.966634367e+01 1.966634367e+01 1.34 2.922412807e+00 2.922412807e+00 1.612085827e+01 1.612085827e+01 8.354974804e-01 8.354974804e-01 1.876349713e+01 1.876349713e+01 1.36 2.783325343e+00 2.783325343e+00 1.530087930e+01 1.530087930e+01 7.610330073e-01 7.610330073e-01 1.789355122e+01 1.789355122e+01 1.38 2.645708389e+00 2.645708389e+00 1.451433522e+01 1.451433522e+01 6.877756661e-01 6.877756661e-01 1.705547026e+01 1.705547026e+01 1.40 2.509755953e+00 2.509755953e+00 1.375997343e+01 1.375997343e+01 6.158174470e-01 6.158174470e-01 1.624824571e+01 1.624824571e+01 1.42 2.375641872e+00 2.375641872e+00 1.303658615e+01 1.303658615e+01 5.452377373e-01 5.452377373e-01 1.547089569e+01 1.547089569e+01 1.44 2.243521242e+00 2.243521242e+00 1.234300894e+01 1.234300894e+01 4.761044982e-01 4.761044982e-01 1.472246458e+01 1.472246458e+01 1.46 2.113531740e+00 2.113531740e+00 1.167811913e+01 1.167811913e+01 4.084753324e-01 4.084753324e-01 1.400202251e+01 1.400202251e+01 1.48 1.985794877e+00 1.985794877e+00 1.104083437e+01 1.104083437e+01 3.423984587e-01 3.423984587e-01 1.330866491e+01 1.330866491e+01 1.50 1.860417158e+00 1.860417158e+00 1.043011128e+01 1.043011128e+01 2.779136003e-01 2.779136003e-01 1.264151200e+01 1.264151200e+01 1.52 1.737491178e+00 1.737491178e+00 9.844944027e+00 9.844944027e+00 2.150527905e-01 2.150527905e-01 1.199970833e+01 1.199970833e+01 1.54 1.617096643e+00 1.617096643e+00 9.284363047e+00 9.284363047e+00 1.538411098e-01 1.538411098e-01 1.138242233e+01 1.138242233e+01 1.56 1.499301329e+00 1.499301329e+00 8.747433780e+00 8.747433780e+00 9.429735635e-02 9.429735635e-02 1.078884574e+01 1.078884574e+01 1.58 1.384161971e+00 1.384161971e+00 8.233255436e+00 8.233255436e+00 3.643465536e-02 3.643465536e-02 1.021819322e+01 1.021819322e+01 1.60 1.271725109e+00 1.271725109e+00 7.740959820e+00 7.740959820e+00 -1.973898327e-02 -1.973898327e-02 9.669701798e+00 9.669701798e+00 1.62 1.162027868e+00 1.162027868e+00 7.269710189e+00 7.269710189e+00 -7.422015853e-02 -7.422015853e-02 9.142630411e+00 9.142630411e+00 1.64 1.055098688e+00 1.055098688e+00 6.818700150e+00 6.818700150e+00 -1.270096169e-01 -1.270096169e-01 8.636259429e+00 8.636259429e+00 1.66 9.509580197e-01 9.509580197e-01 6.387152594e+00 6.387152594e+00 -1.781118303e-01 -1.781118303e-01 8.149890167e+00 8.149890167e+00 1.68 8.496189558e-01 8.496189558e-01 5.974318672e+00 5.974318672e+00 -2.275346127e-01 -2.275346127e-01 7.682844411e+00 7.682844411e+00 1.70 7.510878365e-01 7.510878365e-01 5.579476797e+00 5.579476797e+00 -2.752887707e-01 -2.752887707e-01 7.234463945e+00 7.234463945e+00 1.72 6.553648094e-01 6.553648094e-01 5.201931690e+00 5.201931690e+00 -3.213877839e-01 -3.213877839e-01 6.804110089e+00 6.804110089e+00 1.74 5.624443518e-01 5.624443518e-01 4.841013448e+00 4.841013448e+00 -3.658475145e-01 -3.658475145e-01 6.391163224e+00 6.391163224e+00 1.76 4.723157612e-01 4.723157612e-01 4.496076657e+00 4.496076657e+00 -4.086859419e-01 -4.086859419e-01 5.995022345e+00 5.995022345e+00 1.78 3.849636126e-01 3.849636126e-01 4.166499522e+00 4.166499522e+00 -4.499229206e-01 -4.499229206e-01 5.615104599e+00 5.615104599e+00 1.80 3.003681839e-01 3.003681839e-01 3.851683037e+00 3.851683037e+00 -4.895799606e-01 -4.895799606e-01 5.250844844e+00 5.250844844e+00 1.82 2.185058553e-01 2.185058553e-01 3.551050177e+00 3.551050177e+00 -5.276800249e-01 -5.276800249e-01 4.901695201e+00 4.901695201e+00 1.84 1.393494803e-01 1.393494803e-01 3.264045124e+00 3.264045124e+00 -5.642473470e-01 -5.642473470e-01 4.567124625e+00 4.567124625e+00 1.86 6.286873161e-02 6.286873161e-02 2.990132512e+00 2.990132512e+00 -5.993072636e-01 -5.993072636e-01 4.246618470e+00 4.246618470e+00 1.88 -1.096957527e-02 -1.096957527e-02 2.728796705e+00 2.728796705e+00 -6.328860612e-01 -6.328860612e-01 3.939678067e+00 3.939678067e+00 1.90 -8.220118198e-02 -8.220118198e-02 2.479541096e+00 2.479541096e+00 -6.650108378e-01 -6.650108378e-01 3.645820315e+00 3.645820315e+00 1.92 -1.508641072e-01 -1.508641072e-01 2.241887432e+00 2.241887432e+00 -6.957093758e-01 -6.957093758e-01 3.364577263e+00 3.364577263e+00 1.94 -2.169983857e-01 -2.169983857e-01 2.015375160e+00 2.015375160e+00 -7.250100260e-01 -7.250100260e-01 3.095495714e+00 3.095495714e+00 1.96 -2.806458268e-01 -2.806458268e-01 1.799560798e+00 1.799560798e+00 -7.529416026e-01 -7.529416026e-01 2.838136826e+00 2.838136826e+00 1.98 -3.418497887e-01 -3.418497887e-01 1.594017329e+00 1.594017329e+00 -7.795332873e-01 -7.795332873e-01 2.592075729e+00 2.592075729e+00 2.00 -4.006549693e-01 -4.006549693e-01 1.398333610e+00 1.398333610e+00 -8.048145413e-01 -8.048145413e-01 2.356901143e+00 2.356901143e+00 2.02 -4.571072148e-01 -4.571072148e-01 1.212113808e+00 1.212113808e+00 -8.288150260e-01 -8.288150260e-01 2.132215004e+00 2.132215004e+00 2.04 -5.112533485e-01 -5.112533485e-01 1.034976851e+00 1.034976851e+00 -8.515645306e-01 -8.515645306e-01 1.917632099e+00 1.917632099e+00 2.06 -5.631409472e-01 -5.631409472e-01 8.665559026e-01 8.665559026e-01 -8.730929061e-01 -8.730929061e-01 1.712779709e+00 1.712779709e+00 2.08 -6.128182828e-01 -6.128182828e-01 7.064978512e-01 7.064978512e-01 -8.934300058e-01 -8.934300058e-01 1.517297257e+00 1.517297257e+00 2.10 -6.603341128e-01 -6.603341128e-01 5.544628168e-01 5.544628168e-01 -9.126056302e-01 -9.126056302e-01 1.330835966e+00 1.330835966e+00 2.12 -7.057375656e-01 -7.057375656e-01 4.101236768e-01 4.101236768e-01 -9.306494788e-01 -9.306494788e-01 1.153058520e+00 1.153058520e+00 2.14 -7.490780192e-01 -7.490780192e-01 2.731656083e-01 2.731656083e-01 -9.475974083e-01 -9.475974083e-01 9.836387403e-01 9.836387403e-01 2.16 -7.904049891e-01 -7.904049891e-01 1.432856454e-01 1.432856454e-01 -9.635450008e-01 -9.635450008e-01 8.222612609e-01 8.222612609e-01 2.18 -8.297680262e-01 -8.297680262e-01 2.019225188e-02 2.019225188e-02 -9.783843813e-01 -9.783843813e-01 6.686212148e-01 6.686212148e-01 2.20 -8.672166216e-01 -8.672166216e-01 -9.639509039e-02 -9.639509039e-02 -9.921935276e-01 -9.921935276e-01 5.224239274e-01 5.224239274e-01 2.22 -9.028001203e-01 -9.028001203e-01 -2.067462793e-01 -2.067462793e-01 -1.005016482e+00 -1.005016482e+00 3.833846172e-01 3.833846172e-01 2.24 -9.365676424e-01 -9.365676424e-01 -3.111209762e-01 -3.111209762e-01 -1.016881534e+00 -1.016881534e+00 2.512281028e-01 2.512281028e-01 2.26 -9.685680101e-01 -9.685680101e-01 -4.097689760e-01 -4.097689760e-01 -1.027816637e+00 -1.027816637e+00 1.256885178e-01 1.256885178e-01 2.28 -9.988496824e-01 -9.988496824e-01 -5.029305645e-01 -5.029305645e-01 -1.037849388e+00 -1.037849388e+00 6.509031419e-03 6.509031419e-03 2.30 -1.027460695e+00 -1.027460695e+00 -5.908368635e-01 -5.908368635e-01 -1.047007011e+00 -1.047007011e+00 -1.065584232e-01 -1.065584232e-01 2.32 -1.054448607e+00 -1.054448607e+00 -6.737101633e-01 -6.737101633e-01 -1.055316339e+00 -1.055316339e+00 -2.137534138e-01 -2.137534138e-01 2.34 -1.079860450e+00 -1.079860450e+00 -7.517642436e-01 -7.517642436e-01 -1.062803797e+00 -1.062803797e+00 -3.153072676e-01 -3.153072676e-01 2.36 -1.103742685e+00 -1.103742685e+00 -8.252046830e-01 -8.252046830e-01 -1.069495395e+00 -1.069495395e+00 -4.114433234e-01 -4.114433234e-01 2.38 -1.126141166e+00 -1.126141166e+00 -8.942291583e-01 -8.942291583e-01 -1.075416711e+00 -1.075416711e+00 -5.023771768e-01 -5.023771768e-01 2.40 -1.147101099e+00 -1.147101099e+00 -9.590277324e-01 -9.590277324e-01 -1.080592886e+00 -1.080592886e+00 -5.883169199e-01 -5.883169199e-01 2.42 -1.166667016e+00 -1.166667016e+00 -1.019783133e+00 -1.019783133e+00 -1.085048614e+00 -1.085048614e+00 -6.694633733e-01 -6.694633733e-01 2.44 -1.184882745e+00 -1.184882745e+00 -1.076671020e+00 -1.076671020e+00 -1.088808138e+00 -1.088808138e+00 -7.460103135e-01 -7.460103135e-01 2.46 -1.201791386e+00 -1.201791386e+00 -1.129860244e+00 -1.129860244e+00 -1.091895240e+00 -1.091895240e+00 -8.181446933e-01 -8.181446933e-01 2.48 -1.217435291e+00 -1.217435291e+00 -1.179513098e+00 -1.179513098e+00 -1.094333240e+00 -1.094333240e+00 -8.860468569e-01 -8.860468569e-01 2.50 -1.231856048e+00 -1.231856048e+00 -1.225785557e+00 -1.225785557e+00 -1.096144996e+00 -1.096144996e+00 -9.498907488e-01 -9.498907488e-01 2.52 -1.245094460e+00 -1.245094460e+00 -1.268827509e+00 -1.268827509e+00 -1.097352894e+00 -1.097352894e+00 -1.009844117e+00 -1.009844117e+00 2.54 -1.257190542e+00 -1.257190542e+00 -1.308782981e+00 -1.308782981e+00 -1.097978854e+00 -1.097978854e+00 -1.066068710e+00 -1.066068710e+00 2.56 -1.268183501e+00 -1.268183501e+00 -1.345790355e+00 -1.345790355e+00 -1.098044318e+00 -1.098044318e+00 -1.118720470e+00 -1.118720470e+00 2.58 -1.278111736e+00 -1.278111736e+00 -1.379982574e+00 -1.379982574e+00 -1.096450651e+00 -1.096450651e+00 -1.167949722e+00 -1.167949722e+00 2.60 -1.287012827e+00 -1.287012827e+00 -1.411487346e+00 -1.411487346e+00 -1.073675792e+00 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