# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlS3MgS # 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 A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 2.763181414e+02 nan nan 0.92 2.570314760e+02 nan nan 0.94 2.391347926e+02 nan nan 0.96 2.225123125e+02 nan nan 0.98 2.070609108e+02 2.097127732e+02 nan 1.00 1.926885396e+02 1.948524288e+02 nan 1.02 1.793404662e+02 1.809753095e+02 2.922299874e+02 1.04 1.671700046e+02 1.686955509e+02 2.728004408e+02 1.06 1.560662629e+02 1.578830510e+02 2.556252318e+02 1.08 1.458763976e+02 1.482647747e+02 2.402923888e+02 1.10 1.364759297e+02 1.396191360e+02 2.264679251e+02 1.12 1.277635507e+02 1.317675905e+02 2.138820034e+02 1.14 1.196566952e+02 1.245671070e+02 2.023178305e+02 1.16 1.120879010e+02 1.179038027e+02 1.916022408e+02 1.18 1.050018355e+02 1.116876004e+02 1.815977676e+02 1.20 9.835287203e+01 1.058477509e+02 1.721959839e+02 1.22 9.210312183e+01 1.003290960e+02 1.633119320e+02 1.24 8.622084589e+01 9.508896918e+01 1.548794933e+02 1.26 8.067917656e+01 9.009463032e+01 1.468475496e+02 1.28 7.545509426e+01 8.532115505e+01 1.391768199e+02 1.30 7.052861351e+01 8.074970926e+01 1.318372700e+02 1.32 6.588213783e+01 7.636614354e+01 1.248059996e+02 1.34 6.149995285e+01 7.215985788e+01 1.180655334e+02 1.36 5.736783008e+01 6.812289119e+01 1.116024495e+02 1.38 5.347272007e+01 6.424919650e+01 1.054062852e+02 1.40 4.980251675e+01 6.053407079e+01 9.946867610e+01 1.42 4.634587823e+01 5.697371134e+01 9.378268483e+01 1.44 4.309209222e+01 5.356487556e+01 8.834228579e+01 1.46 4.003097615e+01 5.030462521e+01 8.314197689e+01 1.48 3.715280428e+01 4.719013842e+01 7.817649350e+01 1.50 3.444825552e+01 4.421857621e+01 7.344060465e+01 1.52 3.190837674e+01 4.138699212e+01 6.892897418e+01 1.54 2.952455727e+01 3.869227567e+01 6.463607299e+01 1.56 2.728851093e+01 3.613112198e+01 6.055613082e+01 1.58 2.519226522e+01 3.370002121e+01 5.668311792e+01 1.60 2.322815513e+01 3.139526285e+01 5.301074915e+01 1.62 2.138881948e+01 2.921295051e+01 4.953250404e+01 1.64 1.966719861e+01 2.714902348e+01 4.624165795e+01 1.66 1.805653290e+01 2.519928304e+01 4.313132034e+01 1.68 1.655036112e+01 2.335942206e+01 4.019447704e+01 1.70 1.514251858e+01 2.162505567e+01 3.742403408e+01 1.72 1.382713456e+01 1.999175179e+01 3.481286135e+01 1.74 1.259862895e+01 1.845506055e+01 3.235383462e+01 1.76 1.145170807e+01 1.701054193e+01 3.003987510e+01 1.78 1.038135951e+01 1.565379127e+01 2.786398574e+01 1.80 9.382846199e+00 1.438046232e+01 2.581928399e+01 1.82 8.451699557e+00 1.318628768e+01 2.389903073e+01 1.84 7.583711974e+00 1.206709660e+01 2.209665529e+01 1.86 6.774926436e+00 1.101883026e+01 2.040577669e+01 1.88 6.021616783e+00 1.003755436e+01 1.882022071e+01 1.90 5.320273138e+00 9.119469509e+00 1.733403265e+01 1.92 4.667593299e+00 8.260919294e+00 1.594148804e+01 1.94 4.060474494e+00 7.458396273e+00 1.463710063e+01 1.96 3.496005239e+00 6.708546180e+00 1.341562772e+01 1.98 2.971457261e+00 6.008170395e+00 1.227207301e+01 2.00 2.484277465e+00 5.354226939e+00 1.120168727e+01 2.02 2.032079090e+00 4.743830181e+00 1.019996713e+01 2.04 1.612625480e+00 4.174249381e+00 9.262652135e+00 2.06 1.223815488e+00 3.642906272e+00 8.385720495e+00 2.08 8.636763849e-01 3.147371841e+00 7.565383582e+00 2.10 5.303574730e-01 2.685362401e+00 6.798079443e+00 2.12 2.221238095e-01 2.254735134e+00 6.080465562e+00 2.14 -6.264994037e-02 1.853483187e+00 5.409410977e+00 2.16 -3.254854852e-01 1.479730417e+00 4.781987907e+00 2.18 -5.678067076e-01 1.131725919e+00 4.195463086e+00 2.20 -7.909452699e-01 8.078383663e-01 3.647288837e+00 2.22 -9.961460165e-01 5.065502507e-01 3.135094039e+00 2.24 -1.184572149e+00 2.264521068e-01 2.656675079e+00 2.26 -1.357310226e+00 -3.376411964e-02 2.209985557e+00 2.28 -1.515375895e+00 -2.753175775e-01 1.793117196e+00 2.30 -1.659720434e+00 -4.993516102e-01 1.404279883e+00 2.32 -1.791235389e+00 -7.069398124e-01 1.041792297e+00 2.34 -1.910756459e+00 -8.990904461e-01 7.040750159e-01 2.36 -2.019059359e+00 -1.076750567e+00 3.896440749e-01 2.38 -2.116849500e+00 -1.240809879e+00 9.710494742e-02 2.40 -2.204788660e+00 -1.392104326e+00 -1.748530587e-01 2.42 -2.283503487e+00 -1.531419456e+00 -4.274620532e-01 2.44 -2.353587689e+00 -1.659493559e+00 -6.618804666e-01 2.46 -2.415601306e+00 -1.777020600e+00 -8.791976224e-01 2.48 -2.470066135e+00 -1.884652966e+00 -1.080438028e+00 2.50 -2.517454518e+00 -1.983004027e+00 -1.266565378e+00 2.52 -2.558223374e+00 -2.072650524e+00 -1.438486293e+00 2.54 -2.592836264e+00 -2.154134884e+00 -1.597053832e+00 2.56 -2.621708533e+00 -2.227967243e+00 -1.743070766e+00 2.58 -2.645231854e+00 -2.294627400e+00 -1.877292646e+00 2.60 -2.663775688e+00 -2.354566719e+00 -2.000430683e+00 2.62 -2.677687960e+00 -2.408209831e+00 -2.113154426e+00 2.64 -2.687295590e+00 -2.455956247e+00 -2.216094290e+00 2.66 -2.692908433e+00 -2.498181876e+00 -2.309843915e+00 2.68 -2.694817621e+00 -2.535240439e+00 -2.394962371e+00 2.70 -2.693297316e+00 -2.567464799e+00 -2.471976236e+00 2.72 -2.688605646e+00 -2.595168212e+00 -2.541381534e+00 2.74 -2.680985573e+00 -2.618645490e+00 -2.603645558e+00 2.76 -2.670667776e+00 -2.638174100e+00 -2.659208575e+00 2.78 -2.657889213e+00 -2.654015195e+00 -2.708485429e+00 2.80 -2.642904940e+00 -2.666414574e+00 -2.751867040e+00 2.82 -2.625975993e+00 -2.675603592e+00 -2.789721819e+00 2.84 -2.607334654e+00 -2.681800010e+00 -2.822396984e+00 2.86 -2.587109371e+00 -2.685208794e+00 -2.850219809e+00 2.88 -2.565186786e+00 -2.686020910e+00 -2.873495851e+00 2.90 -2.541309607e+00 -2.684402852e+00 -2.892493274e+00 2.92 -2.516058582e+00 -2.680507649e+00 -2.907459020e+00 2.94 -2.489616033e+00 -2.674485030e+00 -2.918626746e+00 2.96 -2.462098974e+00 -2.666492942e+00 -2.926221831e+00 2.98 -2.433617583e+00 -2.656693514e+00 -2.930458427e+00 3.00 -2.404275535e+00 -2.645244811e+00 -2.931540769e+00 3.02 -2.374170310e+00 -2.632279756e+00 -2.929663584e+00 3.04 -2.343393497e+00 -2.617865058e+00 -2.925012488e+00 3.06 -2.312031082e+00 -2.601931525e+00 -2.917764355e+00 3.08 -2.280163712e+00 -2.584485012e+00 -2.908087685e+00 3.10 -2.247866961e+00 -2.565842748e+00 -2.896142943e+00 3.12 -2.215211577e+00 -2.546100377e+00 -2.882082895e+00 3.14 -2.182263711e+00 -2.525346520e+00 -2.866052923e+00 3.16 -2.149085144e+00 -2.503665330e+00 -2.848191340e+00 3.18 -2.115733495e+00 -2.481136676e+00 -2.828629676e+00 3.20 -2.082262424e+00 -2.457836328e+00 -2.807492964e+00 3.22 -2.048721813e+00 -2.433836127e+00 -2.784900013e+00 3.24 -2.015157947e+00 -2.409204153e+00 -2.760963670e+00 3.26 -1.981613675e+00 -2.384004885e+00 -2.735791068e+00 3.28 -1.948128564e+00 -2.358299357e+00 -2.709483865e+00 3.30 -1.914739033e+00 -2.332145302e+00 -2.682138481e+00 3.32 -1.881478479e+00 -2.305597302e+00 -2.653846315e+00 3.34 -1.848377380e+00 -2.278706914e+00 -2.624693959e+00 3.36 -1.815463388e+00 -2.251522814e+00 -2.594763410e+00 3.38 -1.782761388e+00 -2.224090912e+00 -2.564135358e+00 3.40 -1.750293534e+00 -2.196454481e+00 -2.532904099e+00 3.42 -1.718079244e+00 -2.168654270e+00 -2.501182957e+00 3.44 -1.686135138e+00 -2.140728614e+00 -2.469097975e+00 3.46 -1.654474911e+00 -2.112713545e+00 -2.436772703e+00 3.48 -1.623109076e+00 -2.084642891e+00 -2.404297403e+00 3.50 -1.592044547e+00 -2.056548372e+00 -2.371674830e+00 3.52 -1.561283923e+00 -2.028459701e+00 -2.338734548e+00 3.54 -1.530824291e+00 -2.000404664e+00 -2.305039319e+00 3.56 -1.500655115e+00 -1.972409212e+00 -2.270877250e+00 3.58 -1.470754348e+00 -1.944497537e+00 -2.236584074e+00 3.60 -1.441080615e+00 -1.916692153e+00 -2.202199590e+00 3.62 -1.411555515e+00 -1.889013964e+00 -2.167760956e+00 3.64 -1.382015245e+00 -1.861482335e+00 -2.133302799e+00 3.66 -1.352026002e+00 -1.834115156e+00 -2.098857306e+00 3.68 -1.318883077e+00 -1.806928897e+00 -2.064454312e+00 3.70 -1.285968559e+00 -1.779938667e+00 -2.030121385e+00 3.72 -1.260096677e+00 -1.753158259e+00 -1.995883894e+00 3.74 -1.234952372e+00 -1.726600191e+00 -1.961765074e+00 3.76 -1.210388968e+00 -1.700275744e+00 -1.927786072e+00 3.78 -1.186351460e+00 -1.674194983e+00 -1.893965990e+00 3.80 -1.162811071e+00 -1.648366776e+00 -1.860321902e+00 3.82 -1.139749738e+00 -1.622798794e+00 -1.826868854e+00 3.84 -1.117154600e+00 -1.597497488e+00 -1.793619831e+00 3.86 -1.095015586e+00 -1.572468051e+00 -1.760585697e+00 3.88 -1.073324480e+00 -1.547714339e+00 -1.727775063e+00 3.90 -1.052132305e+00 -1.523238734e+00 -1.695194093e+00 3.92 -1.031793943e+00 -1.499041934e+00 -1.662846176e+00 3.94 -1.013040629e+00 -1.475122617e+00 -1.630731415e+00 3.96 -9.968097167e-01 -1.451476887e+00 -1.598845800e+00 3.98 -9.837913458e-01 -1.428097362e+00 -1.567179823e+00 4.00 -9.736300630e-01 -1.404971568e+00 -1.535716066e+00 4.02 -9.641602878e-01 -1.382078938e+00 -1.504424697e+00 4.04 -9.520114272e-01 -1.359384655e+00 -1.473254219e+00 4.06 -9.361231489e-01 -1.336825147e+00 -1.442109702e+00 4.08 -9.197115512e-01 -1.314265718e+00 -1.410789226e+00 4.10 -9.036076150e-01 -1.291313814e+00 -1.378703756e+00 4.12 -8.878259922e-01 -1.263403151e+00 -1.339003334e+00 4.14 -8.723700560e-01 -1.242862599e+00 -1.310180375e+00 4.16 -8.572339156e-01 -1.223021857e+00 -1.282228173e+00 4.18 -8.424116061e-01 -1.203655899e+00 -1.254807544e+00 4.20 -8.278970937e-01 -1.184695697e+00 -1.227812889e+00 4.22 -8.136842806e-01 -1.166111480e+00 -1.201197064e+00 4.24 -7.997670107e-01 -1.147886290e+00 -1.174931676e+00 4.26 -7.861229888e-01 -1.130008766e+00 -1.148996232e+00 4.28 -7.724501662e-01 -1.112470398e+00 -1.123373985e+00 4.30 -7.578157453e-01 -1.095264277e+00 -1.098050020e+00 4.32 -7.405856248e-01 -1.078384453e+00 -1.073010237e+00 4.34 -7.183227709e-01 -1.061825572e+00 -1.048240763e+00 4.36 -6.875863806e-01 -1.045582662e+00 -1.023727563e+00 4.38 -6.438400176e-01 -1.029650997e+00 -9.994561769e-01 4.40 -5.825589162e-01 -1.014026017e+00 -9.754115080e-01 4.42 -5.050063278e-01 -9.987032635e-01 -9.515776481e-01 4.44 -4.310586708e-01 -9.836783493e-01 -9.279377164e-01 4.46 -3.832405314e-01 -9.689469284e-01 -9.044736988e-01 4.48 -3.622376689e-01 -9.545046814e-01 -8.811662802e-01 4.50 -3.562240392e-01 -9.403473039e-01 -8.579946608e-01 4.52 -3.503036326e-01 -9.264704993e-01 -8.349363490e-01 4.54 -3.444756027e-01 -9.128699751e-01 -8.119669216e-01 4.56 -3.387390715e-01 -8.995414406e-01 -7.890597438e-01 4.58 -3.330931322e-01 -8.864806064e-01 -7.661856350e-01 4.60 -3.275368523e-01 -8.736831850e-01 -7.433124682e-01 4.62 -3.220692762e-01 -8.611448918e-01 -7.204046831e-01 4.64 -3.166894278e-01 -8.488614471e-01 -6.974226899e-01 4.66 -3.113963130e-01 -8.368285782e-01 -6.743221316e-01 4.68 -3.061889217e-01 -8.250420217e-01 -6.510529617e-01 4.70 -3.010662303e-01 -8.134975260e-01 -6.275582786e-01 4.72 -2.960272032e-01 -8.021908541e-01 -6.037728351e-01 4.74 -2.910707949e-01 -7.911177857e-01 -5.796211057e-01 4.76 -2.861900015e-01 -7.802704185e-01 -5.550138994e-01 4.78 -2.812633147e-01 -7.695702585e-01 -5.298345970e-01 4.80 -2.759097402e-01 -7.587773238e-01 -5.039447915e-01 4.82 -2.694889329e-01 -7.474542842e-01 -4.772088539e-01 4.84 -2.611183343e-01 -7.348218910e-01 -4.494488978e-01 4.86 -2.496774376e-01 -7.193610938e-01 -4.202519714e-01 4.88 -2.337976609e-01 -6.980225515e-01 -3.885733760e-01 4.90 -2.118538615e-01 -6.649810117e-01 -3.521601222e-01 4.92 -1.820230812e-01 -6.101471343e-01 -3.070068085e-01 4.94 -1.426021344e-01 -5.183934131e-01 -2.474379126e-01 4.96 -9.311056565e-02 -3.724702746e-01 -1.682040504e-01 4.98 -3.779950491e-02 -1.692246997e-01 -7.209743521e-02 5.00 -4.782227236e-23 -1.235322877e-22 -1.020455266e-22 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 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0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00