# 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--ipr2 # composition = Al3Au # 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 1.679514953e+02 nan nan 0.98 1.562075674e+02 nan nan 1.00 1.455185360e+02 nan nan 1.02 1.356959358e+02 nan nan 1.04 1.266837173e+02 nan nan 1.06 1.183947780e+02 1.601298008e+02 nan 1.08 1.108833958e+02 1.502399573e+02 1.697354537e+02 1.10 1.040604469e+02 1.412629725e+02 1.595349416e+02 1.12 9.789504063e+01 1.327019637e+02 1.502067670e+02 1.14 9.232983182e+01 1.249362704e+02 1.416496101e+02 1.16 8.730092865e+01 1.176578884e+02 1.337917633e+02 1.18 8.274654623e+01 1.108596428e+02 1.265721805e+02 1.20 7.862036694e+01 1.045140773e+02 1.199352756e+02 1.22 7.488474300e+01 9.862101335e+01 1.138325590e+02 1.24 7.151518514e+01 9.318181776e+01 1.082165127e+02 1.26 6.847258787e+01 8.817518494e+01 1.030443022e+02 1.28 6.571935206e+01 8.365154992e+01 9.813470991e+01 1.30 6.321997016e+01 7.955803886e+01 9.366451734e+01 1.32 6.094064413e+01 7.586093203e+01 8.946008329e+01 1.34 5.885243819e+01 7.251680063e+01 8.550584356e+01 1.36 5.696446035e+01 6.949474159e+01 8.179444859e+01 1.38 5.524557472e+01 6.676649973e+01 7.831725695e+01 1.40 5.368680043e+01 6.430155426e+01 7.505389463e+01 1.42 5.227068586e+01 6.206565144e+01 7.203398315e+01 1.44 5.097376314e+01 6.003041576e+01 6.922539119e+01 1.46 4.978323100e+01 5.817551837e+01 6.661514993e+01 1.48 4.859348539e+01 5.649247951e+01 6.418815609e+01 1.50 4.755348168e+01 5.496974467e+01 6.193141587e+01 1.52 4.656006027e+01 5.358291950e+01 5.984530748e+01 1.54 4.561202050e+01 5.230393763e+01 5.792713869e+01 1.56 4.471146769e+01 5.109707183e+01 5.617712299e+01 1.58 4.385575206e+01 4.994737169e+01 5.458922803e+01 1.60 4.304129755e+01 4.888850728e+01 5.315089425e+01 1.62 4.226592517e+01 4.789454023e+01 5.184437851e+01 1.64 4.153286158e+01 4.696656747e+01 5.064904141e+01 1.66 4.084840038e+01 4.610263335e+01 4.954976794e+01 1.68 4.021849242e+01 4.529757969e+01 4.853831464e+01 1.70 3.964340541e+01 4.454535113e+01 4.760840316e+01 1.72 3.911536718e+01 4.383694297e+01 4.675330182e+01 1.74 3.862552953e+01 4.316625574e+01 4.596085315e+01 1.76 3.816783206e+01 4.253208257e+01 4.521867436e+01 1.78 3.773930074e+01 4.193529039e+01 4.451935658e+01 1.80 3.509492885e+01 4.137267106e+01 4.385265233e+01 1.82 3.217526764e+01 4.078268028e+01 4.312740741e+01 1.84 2.972107840e+01 4.026447351e+01 4.249964316e+01 1.86 2.755070533e+01 3.976095772e+01 4.188694041e+01 1.88 2.334873287e+01 3.927460821e+01 4.129302313e+01 1.90 1.873140596e+01 3.880669659e+01 4.071946031e+01 1.92 1.496680808e+01 3.835681108e+01 4.016814968e+01 1.94 1.193017195e+01 3.792464224e+01 3.963945330e+01 1.96 9.490756285e+00 3.751025425e+01 3.913295155e+01 1.98 7.518427000e+00 3.507860937e+01 3.864632459e+01 2.00 5.899696768e+00 3.169618428e+01 3.817813786e+01 2.02 4.549655819e+00 2.773737756e+01 3.731492684e+01 2.04 3.412237735e+00 2.429041402e+01 3.378718214e+01 2.06 2.448599727e+00 1.983765867e+01 3.083842614e+01 2.08 1.628926733e+00 1.590896326e+01 2.835925830e+01 2.10 9.310838335e-01 1.277199625e+01 2.435667812e+01 2.12 3.368718606e-01 1.026452298e+01 2.009399614e+01 2.14 -1.718224099e-01 8.228609893e+00 1.645382627e+01 2.16 -6.191434161e-01 6.535407155e+00 1.337769487e+01 2.18 -9.996564795e-01 5.094489161e+00 1.081100342e+01 2.20 -1.336434563e+00 3.852755899e+00 8.688869699e+00 2.22 -1.635267973e+00 2.797467243e+00 6.950810517e+00 2.24 -1.902159239e+00 1.909418673e+00 5.531125861e+00 2.26 -2.142512471e+00 1.169937802e+00 4.355246745e+00 2.28 -2.369563402e+00 5.622765209e-01 3.358423063e+00 2.30 -2.579832577e+00 6.791222559e-02 2.494739028e+00 2.32 -2.771244048e+00 -3.336131939e-01 1.734348818e+00 2.34 -2.944733823e+00 -6.633190091e-01 1.058506949e+00 2.36 -3.102496270e+00 -9.393706950e-01 4.554740171e-01 2.38 -3.246662891e+00 -1.176825063e+00 -7.752436667e-02 2.40 -3.378902428e+00 -1.392274713e+00 -5.536841689e-01 2.42 -3.500717366e+00 -1.583721814e+00 -9.629915319e-01 2.44 -3.560906421e+00 -1.760282765e+00 -1.316427893e+00 2.46 -3.589849978e+00 -1.928510372e+00 -1.623968957e+00 2.48 -3.610622051e+00 -2.088534987e+00 -1.892552964e+00 2.50 -3.623019653e+00 -2.241653617e+00 -2.127894700e+00 2.52 -3.627508531e+00 -2.394663713e+00 -2.334941122e+00 2.54 -3.625258853e+00 -2.542784522e+00 -2.517766460e+00 2.56 -3.617476114e+00 -2.683573206e+00 -2.678253008e+00 2.58 -3.605353455e+00 -2.816934983e+00 -2.830608868e+00 2.60 -3.589732832e+00 -2.944094185e+00 -2.967028952e+00 2.62 -3.571145512e+00 -3.066420853e+00 -3.087086751e+00 2.64 -3.549990175e+00 -3.184994564e+00 -3.191936971e+00 2.66 -3.526420294e+00 -3.300049315e+00 -3.282780023e+00 2.68 -3.500446638e+00 -3.412166709e+00 -3.361546959e+00 2.70 -3.472016667e+00 -3.522140935e+00 -3.430941858e+00 2.72 -3.441388118e+00 -3.555075148e+00 -3.493656540e+00 2.74 -3.409476570e+00 -3.573377311e+00 -3.552375427e+00 2.76 -3.376498265e+00 -3.586375549e+00 -3.609377186e+00 2.78 -3.342406402e+00 -3.593277397e+00 -3.625828277e+00 2.80 -3.306958260e+00 -3.594853527e+00 -3.633525512e+00 2.82 -3.269914551e+00 -3.592109789e+00 -3.639593693e+00 2.84 -3.231117626e+00 -3.585776264e+00 -3.643384995e+00 2.86 -3.190832654e+00 -3.576077134e+00 -3.643863117e+00 2.88 -3.151091566e+00 -3.563070012e+00 -3.640430084e+00 2.90 -3.088509308e+00 -3.546798421e+00 -3.633133152e+00 2.92 -3.014331598e+00 -3.527421593e+00 -3.622194095e+00 2.94 -2.942331864e+00 -3.505226536e+00 -3.607898593e+00 2.96 -2.872353431e+00 -3.480683038e+00 -3.590289460e+00 2.98 -2.803985062e+00 -3.454076945e+00 -3.569461525e+00 3.00 -2.736628562e+00 -3.425369813e+00 -3.545788448e+00 3.02 -2.669793011e+00 -3.394538535e+00 -3.519884442e+00 3.04 -2.603452312e+00 -3.361519358e+00 -3.492422034e+00 3.06 -2.537628097e+00 -3.326650113e+00 -3.464039803e+00 3.08 -2.472275040e+00 -3.290495631e+00 -3.435260163e+00 3.10 -2.407277951e+00 -3.253604748e+00 -3.405990982e+00 3.12 -2.342849567e+00 -3.216567523e+00 -3.376157765e+00 3.14 -2.279637332e+00 -3.180668507e+00 -3.345672569e+00 3.16 -2.218319471e+00 -3.125947806e+00 -3.314296498e+00 3.18 -2.159372162e+00 -3.060443342e+00 -3.281956775e+00 3.20 -2.102994736e+00 -2.994535883e+00 -3.248657760e+00 3.22 -2.049349397e+00 -2.928582216e+00 -3.214358245e+00 3.24 -1.998601159e+00 -2.862186239e+00 -3.179816139e+00 3.26 -1.950932815e+00 -2.796631645e+00 -3.136306774e+00 3.28 -1.906608422e+00 -2.733000138e+00 -3.071340958e+00 3.30 -1.865123847e+00 -2.671324344e+00 -3.005605312e+00 3.32 -1.824246376e+00 -2.611584026e+00 -2.939449630e+00 3.34 -1.782203465e+00 -2.553690206e+00 -2.873276979e+00 3.36 -1.737886045e+00 -2.497472419e+00 -2.807591621e+00 3.38 -1.690844366e+00 -2.442729904e+00 -2.743145875e+00 3.40 -1.641544580e+00 -2.389237824e+00 -2.680902440e+00 3.42 -1.591098738e+00 -2.336720199e+00 -2.621798099e+00 3.44 -1.540804408e+00 -2.284872604e+00 -2.566041659e+00 3.46 -1.491891047e+00 -2.233533562e+00 -2.513197392e+00 3.48 -1.445607888e+00 -2.182786187e+00 -2.462745871e+00 3.50 -1.402375914e+00 -2.132742146e+00 -2.414081084e+00 3.52 -1.362115719e+00 -2.083523366e+00 -2.366478491e+00 3.54 -1.324769338e+00 -2.035262887e+00 -2.319149531e+00 3.56 -1.289647504e+00 -1.988114979e+00 -2.271298862e+00 3.58 -1.256069900e+00 -1.941756246e+00 -2.222216493e+00 3.60 -1.224661155e+00 -1.895497600e+00 -2.172537486e+00 3.62 -1.196325657e+00 -1.849207202e+00 -2.123204651e+00 3.64 -1.171011425e+00 -1.803226948e+00 -2.074330590e+00 3.66 -1.148495260e+00 -1.757625526e+00 -2.026026003e+00 3.68 -1.128337807e+00 -1.712704995e+00 -1.978039411e+00 3.70 -1.110302592e+00 -1.668636698e+00 -1.929907613e+00 3.72 -1.094254262e+00 -1.625343398e+00 -1.881332651e+00 3.74 -1.080016732e+00 -1.582980336e+00 -1.832347717e+00 3.76 -1.067651177e+00 -1.541315121e+00 -1.783097013e+00 3.78 -1.057114306e+00 -1.500059536e+00 -1.733997582e+00 3.80 -1.048400289e+00 -1.458763169e+00 -1.685189967e+00 3.82 -1.041382080e+00 -1.418729368e+00 -1.637094353e+00 3.84 -1.036008409e+00 -1.381166226e+00 -1.590070739e+00 3.86 -1.032223002e+00 -1.346604672e+00 -1.544327307e+00 3.88 -1.029941130e+00 -1.315195186e+00 -1.499881052e+00 3.90 -1.029092334e+00 -1.286857626e+00 -1.456575332e+00 3.92 -1.029606842e+00 -1.261647094e+00 -1.414296438e+00 3.94 -1.031409710e+00 -1.239478589e+00 -1.372843227e+00 3.96 -1.034395705e+00 -1.220186326e+00 -1.331766796e+00 3.98 -1.038361790e+00 -1.203406988e+00 -1.290536361e+00 4.00 -1.043091814e+00 -1.188979348e+00 -1.249393133e+00 4.02 -1.048229946e+00 -1.176589322e+00 -1.208487313e+00 4.04 -1.053434289e+00 -1.165919657e+00 -1.168010599e+00 4.06 -1.058263677e+00 -1.156642188e+00 -1.128432021e+00 4.08 -1.062566976e+00 -1.148407634e+00 -1.089953249e+00 4.10 -1.065918247e+00 -1.140860697e+00 -1.052872067e+00 4.12 -1.067954838e+00 -1.133677070e+00 -1.017656289e+00 4.14 -1.068791847e+00 -1.126577110e+00 -9.844930470e-01 4.16 -1.068258677e+00 -1.119444400e+00 -9.542549898e-01 4.18 -1.066308635e+00 -1.112235313e+00 -9.275140687e-01 4.20 -1.063053911e+00 -1.104908736e+00 -9.048534071e-01 4.22 -1.058359814e+00 -1.097425623e+00 -8.861804963e-01 4.24 -1.052358441e+00 -1.089748986e+00 -8.711015172e-01 4.26 -1.045168614e+00 -1.081843293e+00 -8.593758122e-01 4.28 -1.036854512e+00 -1.073676953e+00 -8.506968574e-01 4.30 -1.027581244e+00 -1.065221110e+00 -8.447114550e-01 4.32 -1.017656244e+00 -1.056449105e+00 -8.410533287e-01 4.34 -1.007214649e+00 -1.047335873e+00 -8.393446982e-01 4.36 -9.964192547e-01 -1.037886548e+00 -8.392001315e-01 4.38 -9.852446542e-01 -1.028290020e+00 -8.402537563e-01 4.40 -9.736100732e-01 -1.018796183e+00 -8.425579919e-01 4.42 -9.614385192e-01 -1.009660510e+00 -8.470926723e-01 4.44 -9.486520537e-01 -1.001117931e+00 -8.538171732e-01 4.46 -9.351170933e-01 -9.932806276e-01 -8.625515172e-01 4.48 -9.206608002e-01 -9.862159044e-01 -8.730819399e-01 4.50 -9.051401524e-01 -9.799851539e-01 -8.850893806e-01 4.52 -8.885432583e-01 -9.746556240e-01 -8.983137279e-01 4.54 -8.709034628e-01 -9.702985660e-01 -9.124161831e-01 4.56 -8.523497237e-01 -9.669889246e-01 -9.273137859e-01 4.58 -8.327826922e-01 -9.648022613e-01 -9.426873760e-01 4.60 -8.123248153e-01 -9.638144342e-01 -9.581958631e-01 4.62 -7.913409823e-01 -9.640256861e-01 -9.737987759e-01 4.64 -7.698814323e-01 -9.651932683e-01 -9.892198278e-01 4.66 -7.484063935e-01 -9.670337420e-01 -1.004139801e+00 4.68 -7.272100975e-01 -9.692756554e-01 -1.018552051e+00 4.70 -7.065686853e-01 -9.716539616e-01 -1.032215773e+00 4.72 -6.870073186e-01 -9.738974470e-01 -1.044853514e+00 4.74 -6.686971464e-01 -9.757490866e-01 -1.056470163e+00 4.76 -6.521795859e-01 -9.769933883e-01 -1.066952132e+00 4.78 -6.375668916e-01 -9.774286797e-01 -1.076200743e+00 4.80 -6.246450327e-01 -9.768546494e-01 -1.084068453e+00 4.82 -6.133354671e-01 -9.750685235e-01 -1.090669065e+00 4.84 -6.034660212e-01 -9.718629055e-01 -1.095847838e+00 4.86 -5.945802152e-01 -9.670246257e-01 -1.099540796e+00 4.88 -5.864040814e-01 -9.604160663e-01 -1.101684100e+00 4.90 -5.785543473e-01 -9.520679193e-01 -1.102211442e+00 4.92 -5.706954417e-01 -9.420248307e-01 -1.101029336e+00 4.94 -5.624450654e-01 -9.303219949e-01 -1.098052649e+00 4.96 -5.533701478e-01 -9.169967855e-01 -1.093196023e+00 4.98 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