# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr1 # composition = Au3Si # 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 5.403696527e+02 nan nan 0.98 5.000607058e+02 nan nan 1.00 4.634599976e+02 nan nan 1.02 4.298245884e+02 nan nan 1.04 3.989188769e+02 nan nan 1.06 3.705735296e+02 5.139376050e+02 nan 1.08 3.447360687e+02 4.786076432e+02 5.344691282e+02 1.10 3.212830072e+02 4.465308981e+02 4.986126772e+02 1.12 3.000541627e+02 4.167832870e+02 4.654860460e+02 1.14 2.808320665e+02 3.897783123e+02 4.349223697e+02 1.16 2.634374741e+02 3.648705455e+02 4.067980035e+02 1.18 2.476899203e+02 3.419044715e+02 3.810085010e+02 1.20 2.334222747e+02 3.207437885e+02 3.574337118e+02 1.22 2.204785513e+02 3.012737450e+02 3.358915218e+02 1.24 2.087198008e+02 2.833970824e+02 3.162212777e+02 1.26 1.980089188e+02 2.670433048e+02 2.982177256e+02 1.28 1.882306593e+02 2.521172220e+02 2.815252031e+02 1.30 1.792837809e+02 2.384994936e+02 2.663335773e+02 1.32 1.710971016e+02 2.260628977e+02 2.523036497e+02 1.34 1.636166542e+02 2.146791087e+02 2.392979166e+02 1.36 1.567894696e+02 2.042500489e+02 2.272279910e+02 1.38 1.505474708e+02 1.946868500e+02 2.160209048e+02 1.40 1.448240588e+02 1.859130014e+02 2.056210780e+02 1.42 1.395573890e+02 1.778530040e+02 1.959843536e+02 1.44 1.347030563e+02 1.704276257e+02 1.870861383e+02 1.46 1.302289602e+02 1.635625630e+02 1.788792612e+02 1.48 1.258221854e+02 1.572064984e+02 1.713220762e+02 1.50 1.218834336e+02 1.513268493e+02 1.643650109e+02 1.52 1.181219930e+02 1.458921768e+02 1.579425562e+02 1.54 1.145378759e+02 1.408696029e+02 1.520055616e+02 1.56 1.111380687e+02 1.361693714e+02 1.465178932e+02 1.58 1.079290272e+02 1.317418168e+02 1.414439009e+02 1.60 1.049059804e+02 1.276799997e+02 1.367524650e+02 1.62 1.019834591e+02 1.238531709e+02 1.323945850e+02 1.64 9.929623898e+01 1.202414106e+02 1.283485205e+02 1.66 9.676594857e+01 1.168287920e+02 1.245853037e+02 1.68 9.440262956e+01 1.136039343e+02 1.210822918e+02 1.70 9.220573238e+01 1.105605032e+02 1.178239587e+02 1.72 9.016288938e+01 1.076929161e+02 1.147987157e+02 1.74 8.827022096e+01 1.049984688e+02 1.119949282e+02 1.76 8.652464816e+01 1.024792445e+02 1.093919612e+02 1.78 8.492334044e+01 1.001384725e+02 1.069782215e+02 1.80 8.345652737e+01 9.795855743e+01 1.047190267e+02 1.82 8.205320672e+01 9.570631060e+01 1.022620316e+02 1.84 8.081412471e+01 9.375199832e+01 1.001634694e+02 1.86 7.966635140e+01 9.188079668e+01 9.810106504e+01 1.88 7.860252455e+01 9.009455383e+01 9.607548257e+01 1.90 7.718779781e+01 8.839434395e+01 9.408973510e+01 1.92 6.777152463e+01 8.677729957e+01 9.215277172e+01 1.94 5.766512061e+01 8.524000411e+01 9.027697010e+01 1.96 4.934363499e+01 8.377997252e+01 8.847443674e+01 1.98 4.223450178e+01 8.239697116e+01 8.675462862e+01 2.00 3.591915972e+01 8.109234364e+01 8.512694250e+01 2.02 3.021923374e+01 7.987016698e+01 8.360279343e+01 2.04 2.517795578e+01 7.873603400e+01 8.219051656e+01 2.06 2.075596081e+01 7.769614912e+01 8.089552082e+01 2.08 1.694174204e+01 7.345617171e+01 7.970966126e+01 2.10 1.377062825e+01 6.603177366e+01 7.862524557e+01 2.12 1.114852764e+01 5.669919360e+01 7.763753487e+01 2.14 8.968678970e+00 4.861113561e+01 7.168961295e+01 2.16 7.154816517e+00 4.179057366e+01 6.306324563e+01 2.18 5.633869444e+00 3.598233437e+01 5.465231683e+01 2.20 4.325366024e+00 3.095385392e+01 4.689571109e+01 2.22 3.185007420e+00 2.662003993e+01 4.026188258e+01 2.24 2.183055656e+00 2.287856101e+01 3.463088362e+01 2.26 1.293629466e+00 1.963442781e+01 2.987366989e+01 2.28 5.009455118e-01 1.681340353e+01 2.580000991e+01 2.30 -1.963755085e-01 1.435359311e+01 2.224814550e+01 2.32 -8.045030269e-01 1.219583026e+01 1.910806299e+01 2.34 -1.371470124e+00 1.028644518e+01 1.630581771e+01 2.36 -1.903498766e+00 8.581090233e+00 1.379778867e+01 2.38 -2.405137793e+00 7.042267849e+00 1.157301382e+01 2.40 -2.882882480e+00 5.640801104e+00 9.616091497e+00 2.42 -3.133674050e+00 4.357798806e+00 7.906086457e+00 2.44 -3.276491211e+00 3.183347302e+00 6.412640668e+00 2.46 -3.397646545e+00 2.108071450e+00 5.101864360e+00 2.48 -3.496548140e+00 1.125946316e+00 3.944497342e+00 2.50 -3.578554931e+00 2.363325242e-01 2.915553301e+00 2.52 -3.647608380e+00 -5.402832004e-01 1.993160450e+00 2.54 -3.704650157e+00 -1.236970863e+00 1.158586699e+00 2.56 -3.749122220e+00 -1.862401187e+00 4.194698681e-01 2.58 -3.780903681e+00 -2.425655344e+00 -2.381481160e-01 2.60 -3.800765940e+00 -2.938062961e+00 -8.320350231e-01 2.62 -3.809986625e+00 -3.236553415e+00 -1.368201930e+00 2.64 -3.810004880e+00 -3.376357039e+00 -1.854962348e+00 2.66 -3.801516310e+00 -3.493800094e+00 -2.300547205e+00 2.68 -3.784274104e+00 -3.589081125e+00 -2.714867398e+00 2.70 -3.758517040e+00 -3.665961899e+00 -3.108708086e+00 2.72 -3.726604256e+00 -3.728178869e+00 -3.377737366e+00 2.74 -3.690905735e+00 -3.778055031e+00 -3.491481499e+00 2.76 -3.652504851e+00 -3.817083667e+00 -3.593254661e+00 2.78 -3.611620754e+00 -3.846349392e+00 -3.677478189e+00 2.80 -3.567723935e+00 -3.866713076e+00 -3.743532320e+00 2.82 -3.519919204e+00 -3.878490942e+00 -3.794165278e+00 2.84 -3.468891500e+00 -3.881611183e+00 -3.832173642e+00 2.86 -3.415992200e+00 -3.876638248e+00 -3.858326792e+00 2.88 -3.363389085e+00 -3.864268273e+00 -3.873321265e+00 2.90 -3.312641657e+00 -3.844522681e+00 -3.879025835e+00 2.92 -3.264456587e+00 -3.817273155e+00 -3.878158696e+00 2.94 -3.218819309e+00 -3.783520693e+00 -3.872943421e+00 2.96 -3.174458565e+00 -3.745871356e+00 -3.864230906e+00 2.98 -3.129268652e+00 -3.706497086e+00 -3.851949560e+00 3.00 -3.081198318e+00 -3.665190662e+00 -3.836170338e+00 3.02 -3.028172780e+00 -3.620259171e+00 -3.816880257e+00 3.04 -2.968373235e+00 -3.571121287e+00 -3.794168625e+00 3.06 -2.898001538e+00 -3.519490972e+00 -3.768119914e+00 3.08 -2.804350816e+00 -3.469196250e+00 -3.738597272e+00 3.10 -2.675245657e+00 -3.422192118e+00 -3.705895782e+00 3.12 -2.507361481e+00 -3.378590635e+00 -3.671037145e+00 3.14 -2.312733677e+00 -3.338351165e+00 -3.634073731e+00 3.16 -2.115605508e+00 -3.301133495e+00 -3.594209535e+00 3.18 -1.951233224e+00 -3.266181760e+00 -3.550617091e+00 3.20 -1.888038796e+00 -3.232266870e+00 -3.502460074e+00 3.22 -1.856981748e+00 -3.197873615e+00 -3.449453010e+00 3.24 -1.843783973e+00 -3.160263563e+00 -3.392695670e+00 3.26 -1.841899946e+00 -3.116764238e+00 -3.333716025e+00 3.28 -1.844309035e+00 -3.064022944e+00 -3.274387475e+00 3.30 -1.844839549e+00 -2.998153681e+00 -3.216919271e+00 3.32 -1.839761904e+00 -2.915736088e+00 -3.163105698e+00 3.34 -1.834347543e+00 -2.814842975e+00 -3.114106835e+00 3.36 -1.830777633e+00 -2.700108807e+00 -3.065977334e+00 3.38 -1.828608112e+00 -2.580163067e+00 -3.011042585e+00 3.40 -1.827245121e+00 -2.461883417e+00 -2.944331137e+00 3.42 -1.826014019e+00 -2.361123059e+00 -2.863227209e+00 3.44 -1.824649513e+00 -2.305480647e+00 -2.764469920e+00 3.46 -1.821730661e+00 -2.249515267e+00 -2.648177044e+00 3.48 -1.816390475e+00 -2.184642739e+00 -2.520184272e+00 3.50 -1.809158834e+00 -2.111446232e+00 -2.387661949e+00 3.52 -1.800567923e+00 -2.031455362e+00 -2.256411311e+00 3.54 -1.791156974e+00 -1.947973427e+00 -2.131234302e+00 3.56 -1.781423806e+00 -1.866304730e+00 -2.015151762e+00 3.58 -1.771817832e+00 -1.791442502e+00 -1.918468782e+00 3.60 -1.762324932e+00 -1.729095378e+00 -1.853192639e+00 3.62 -1.752882398e+00 -1.683749858e+00 -1.807408576e+00 3.64 -1.743878620e+00 -1.657167167e+00 -1.772657841e+00 3.66 -1.735759833e+00 -1.647821173e+00 -1.748676663e+00 3.68 -1.728962493e+00 -1.652685640e+00 -1.734325223e+00 3.70 -1.723918085e+00 -1.668133996e+00 -1.728699833e+00 3.72 -1.720617017e+00 -1.690157358e+00 -1.730306045e+00 3.74 -1.718675902e+00 -1.715594867e+00 -1.737366158e+00 3.76 -1.717706729e+00 -1.740667416e+00 -1.747977962e+00 3.78 -1.717334656e+00 -1.762569547e+00 -1.760894950e+00 3.80 -1.717165488e+00 -1.778589497e+00 -1.773807494e+00 3.82 -1.716792498e+00 -1.790173578e+00 -1.784835099e+00 3.84 -1.715819918e+00 -1.797980241e+00 -1.792086689e+00 3.86 -1.713908822e+00 -1.802308451e+00 -1.795614631e+00 3.88 -1.710827111e+00 -1.803405414e+00 -1.795337566e+00 3.90 -1.706433529e+00 -1.801583998e+00 -1.791248365e+00 3.92 -1.700580651e+00 -1.797190330e+00 -1.783397798e+00 3.94 -1.693111391e+00 -1.790390299e+00 -1.771754247e+00 3.96 -1.683881576e+00 -1.781490097e+00 -1.756247751e+00 3.98 -1.672886426e+00 -1.770736326e+00 -1.737056045e+00 4.00 -1.660156892e+00 -1.758419755e+00 -1.714192055e+00 4.02 -1.645469139e+00 -1.744558286e+00 -1.688639443e+00 4.04 -1.628981920e+00 -1.729463175e+00 -1.661634214e+00 4.06 -1.610878592e+00 -1.713437976e+00 -1.634265252e+00 4.08 -1.591207760e+00 -1.696471878e+00 -1.607426828e+00 4.10 -1.570349485e+00 -1.679005951e+00 -1.582920427e+00 4.12 -1.547636471e+00 -1.661175285e+00 -1.562525734e+00 4.14 -1.523389977e+00 -1.643690694e+00 -1.547140938e+00 4.16 -1.497562603e+00 -1.626494135e+00 -1.538077658e+00 4.18 -1.470344226e+00 -1.609715130e+00 -1.535974632e+00 4.20 -1.440893826e+00 -1.593418695e+00 -1.540783504e+00 4.22 -1.409602449e+00 -1.577517932e+00 -1.551390289e+00 4.24 -1.376441545e+00 -1.562471675e+00 -1.566248906e+00 4.26 -1.342243866e+00 -1.548182122e+00 -1.584125082e+00 4.28 -1.306978092e+00 -1.535208780e+00 -1.604136149e+00 4.30 -1.271723424e+00 -1.523496928e+00 -1.624801399e+00 4.32 -1.237478211e+00 -1.513514032e+00 -1.644604101e+00 4.34 -1.204503966e+00 -1.505665978e+00 -1.663120654e+00 4.36 -1.173601552e+00 -1.499915165e+00 -1.679335566e+00 4.38 -1.144877433e+00 -1.496004841e+00 -1.692430072e+00 4.40 -1.118526637e+00 -1.493350744e+00 -1.701974424e+00 4.42 -1.094292832e+00 -1.491450740e+00 -1.709370198e+00 4.44 -1.072032601e+00 -1.489805971e+00 -1.714604692e+00 4.46 -1.051919252e+00 -1.488011540e+00 -1.717504578e+00 4.48 -1.033927665e+00 -1.485672233e+00 -1.718051741e+00 4.50 -1.017890670e+00 -1.482396446e+00 -1.716266908e+00 4.52 -1.002771381e+00 -1.477784491e+00 -1.712141102e+00 4.54 -9.871082929e-01 -1.471422913e+00 -1.705640069e+00 4.56 -9.693406300e-01 -1.462909308e+00 -1.696702277e+00 4.58 -9.476695517e-01 -1.451830551e+00 -1.685234447e+00 4.60 -9.208881768e-01 -1.437720241e+00 -1.671206451e+00 4.62 -8.890675616e-01 -1.420271444e+00 -1.654653745e+00 4.64 -8.526480006e-01 -1.399243735e+00 -1.635046801e+00 4.66 -8.113990079e-01 -1.374808280e+00 -1.612173799e+00 4.68 -7.657283722e-01 -1.346735451e+00 -1.585989573e+00 4.70 -7.161682385e-01 -1.315157049e+00 -1.556603295e+00 4.72 -6.624383604e-01 -1.280097484e+00 -1.522993881e+00 4.74 -6.051989644e-01 -1.241781657e+00 -1.485330574e+00 4.76 -5.448606454e-01 -1.200728568e+00 -1.444282548e+00 4.78 -4.825136624e-01 -1.156978909e+00 -1.399293524e+00 4.80 -4.204884646e-01 -1.111289745e+00 -1.351311419e+00 4.82 -3.609358597e-01 -1.064116784e+00 -1.300891303e+00 4.84 -3.060919820e-01 -1.015997210e+00 -1.248117435e+00 4.86 -2.562296652e-01 -9.671625802e-01 -1.194080079e+00 4.88 -2.116777096e-01 -9.182828728e-01 -1.138905351e+00 4.90 -1.722310147e-01 -8.695111687e-01 -1.083883324e+00 4.92 -1.380253014e-01 -8.212590515e-01 -1.029195098e+00 4.94 -1.090284230e-01 -7.741053550e-01 -9.763034161e-01 4.96 -8.414313442e-02 -7.282793347e-01 -9.254110193e-01 4.98 -6.466473300e-02 -6.848201263e-01 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