# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr1 # composition = AuSi3 # 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 1.759211027e+02 nan nan 0.98 1.594416708e+02 nan nan 1.00 1.444535289e+02 nan nan 1.02 1.306244996e+02 nan nan 1.04 1.180404701e+02 nan nan 1.06 1.065558553e+02 1.648755702e+02 nan 1.08 9.610302318e+01 1.500688645e+02 1.729353363e+02 1.10 8.661801213e+01 1.367801734e+02 1.580410693e+02 1.12 7.803645714e+01 1.246592993e+02 1.443177510e+02 1.14 7.030703020e+01 1.135930710e+02 1.317577034e+02 1.16 6.334613958e+01 1.034575220e+02 1.203024461e+02 1.18 5.710664483e+01 9.412960695e+01 1.098540447e+02 1.20 5.153316752e+01 8.558908092e+01 1.003382128e+02 1.22 4.657215405e+01 7.780476201e+01 9.169770141e+01 1.24 4.213072982e+01 7.071026055e+01 8.376853555e+01 1.26 3.815255902e+01 6.429350550e+01 7.658397762e+01 1.28 3.458226783e+01 5.851351240e+01 7.005752734e+01 1.30 3.139362623e+01 5.330720022e+01 6.408704684e+01 1.32 2.854699900e+01 4.860884120e+01 5.862754178e+01 1.34 2.598455877e+01 4.439696348e+01 5.362205368e+01 1.36 2.366576324e+01 4.061994100e+01 4.903076041e+01 1.38 2.155817451e+01 3.721035856e+01 4.483336853e+01 1.40 1.962674800e+01 3.409849574e+01 4.098875764e+01 1.42 1.785798242e+01 3.126161601e+01 3.746217264e+01 1.44 1.616415982e+01 2.867787168e+01 3.423854247e+01 1.46 1.465676839e+01 2.631921104e+01 3.131628961e+01 1.48 1.323099285e+01 2.414676086e+01 2.866548941e+01 1.50 1.187538906e+01 2.212752370e+01 2.625706959e+01 1.52 1.059885734e+01 2.016348888e+01 2.406067061e+01 1.54 9.398300647e+00 1.843202605e+01 2.206053119e+01 1.56 8.262283535e+00 1.681431803e+01 2.022549691e+01 1.58 7.070526545e+00 1.530655705e+01 1.853194020e+01 1.60 6.019506577e+00 1.388991705e+01 1.696128660e+01 1.62 5.013529670e+00 1.254330360e+01 1.552366501e+01 1.64 4.054136493e+00 1.125728944e+01 1.421939198e+01 1.66 3.139064526e+00 1.003621811e+01 1.303993310e+01 1.68 2.265650439e+00 8.883916244e+00 1.196355216e+01 1.70 1.433795923e+00 7.802695369e+00 1.096894171e+01 1.72 6.562167230e-01 6.803530390e+00 1.003611334e+01 1.74 -5.764739948e-02 5.890978519e+00 9.161411400e+00 1.76 -7.282732626e-01 4.927105880e+00 8.156647992e+00 1.78 -1.325589133e+00 4.119397561e+00 7.353287936e+00 1.80 -1.876758957e+00 3.326517557e+00 6.548420757e+00 1.82 -2.384816815e+00 2.550890779e+00 5.746312677e+00 1.84 -2.852705334e+00 1.805395664e+00 4.946477384e+00 1.86 -3.277359317e+00 1.094581209e+00 4.147664849e+00 1.88 -3.653989682e+00 4.177383790e-01 3.353357444e+00 1.90 -3.980776508e+00 -2.251473709e-01 2.571615221e+00 1.92 -4.256843849e+00 -8.315575694e-01 1.805742901e+00 1.94 -4.482717549e+00 -1.399472294e+00 1.062387349e+00 1.96 -4.661943714e+00 -1.928243817e+00 3.473140298e-01 1.98 -4.799883597e+00 -2.415873296e+00 -3.291799605e-01 2.00 -4.903340182e+00 -2.863090495e+00 -9.593761811e-01 2.02 -4.978615496e+00 -3.270835801e+00 -1.542007878e+00 2.04 -5.025748681e+00 -3.639138060e+00 -2.077615032e+00 2.06 -5.046994278e+00 -3.967903568e+00 -2.568366555e+00 2.08 -5.045363390e+00 -4.256784111e+00 -3.021918845e+00 2.10 -5.022072495e+00 -4.500302608e+00 -3.429606024e+00 2.12 -4.980027023e+00 -4.701614053e+00 -3.791743632e+00 2.14 -4.922181405e+00 -4.866148549e+00 -4.111105625e+00 2.16 -4.851533972e+00 -4.999886218e+00 -4.388770206e+00 2.18 -4.770833660e+00 -5.108579332e+00 -4.625512979e+00 2.20 -4.682857623e+00 -5.195990299e+00 -4.822170029e+00 2.22 -4.588290553e+00 -5.259540921e+00 -4.978416235e+00 2.24 -4.490070808e+00 -5.299746146e+00 -5.095359635e+00 2.26 -4.391560757e+00 -5.317357962e+00 -5.177412085e+00 2.28 -4.293132913e+00 -5.312665871e+00 -5.230818950e+00 2.30 -4.195138080e+00 -5.286054257e+00 -5.261674244e+00 2.32 -4.098570517e+00 -5.239094660e+00 -5.275959236e+00 2.34 -4.001246102e+00 -5.174403762e+00 -5.279597068e+00 2.36 -3.982717585e+00 -5.094851765e+00 -5.271536033e+00 2.38 -3.963437971e+00 -5.004534029e+00 -5.246385649e+00 2.40 -3.936587586e+00 -4.908307504e+00 -5.205429435e+00 2.42 -3.903329900e+00 -4.807454519e+00 -5.150292295e+00 2.44 -3.870010316e+00 -4.702215689e+00 -5.082990630e+00 2.46 -3.842826152e+00 -4.595523300e+00 -5.005858683e+00 2.48 -3.824319967e+00 -4.487637105e+00 -4.921232276e+00 2.50 -3.809955148e+00 -4.376826605e+00 -4.831441074e+00 2.52 -3.794023923e+00 -4.264631516e+00 -4.738693847e+00 2.54 -3.779867964e+00 -4.152370687e+00 -4.643961785e+00 2.56 -3.779251322e+00 -4.046263851e+00 -4.546400659e+00 2.58 -3.783024753e+00 -4.000364745e+00 -4.446151444e+00 2.60 -3.784074226e+00 -3.985325449e+00 -4.343611265e+00 2.62 -3.774567000e+00 -3.965009665e+00 -4.239127718e+00 2.64 -3.751209626e+00 -3.942415614e+00 -4.133045162e+00 2.66 -3.715712656e+00 -3.925371478e+00 -4.097840275e+00 2.68 -3.674650672e+00 -3.917672524e+00 -4.072659386e+00 2.70 -3.633772923e+00 -3.913989831e+00 -4.041122340e+00 2.72 -3.593594844e+00 -3.931756070e+00 -4.003978207e+00 2.74 -3.551033142e+00 -3.954084085e+00 -3.969546145e+00 2.76 -3.504036515e+00 -3.965082387e+00 -3.945000978e+00 2.78 -3.452405735e+00 -3.964258370e+00 -3.927464774e+00 2.80 -3.397804418e+00 -3.955493385e+00 -3.909320994e+00 2.82 -3.343294482e+00 -3.941283116e+00 -3.886520683e+00 2.84 -3.291289144e+00 -3.922241891e+00 -3.887075508e+00 2.86 -3.243328826e+00 -3.898359898e+00 -3.895754482e+00 2.88 -3.199320951e+00 -3.869394086e+00 -3.898329058e+00 2.90 -3.153627012e+00 -3.836331453e+00 -3.892964670e+00 2.92 -3.101915629e+00 -3.800707256e+00 -3.880524727e+00 2.94 -3.042602765e+00 -3.763836254e+00 -3.862107463e+00 2.96 -2.975439016e+00 -3.726527169e+00 -3.837700965e+00 2.98 -2.901584164e+00 -3.688694265e+00 -3.808353280e+00 3.00 -2.823951040e+00 -3.649211147e+00 -3.775779604e+00 3.02 -2.745642518e+00 -3.606780864e+00 -3.741312955e+00 3.04 -2.668325100e+00 -3.560171148e+00 -3.705922519e+00 3.06 -2.592874312e+00 -3.508409715e+00 -3.669032876e+00 3.08 -2.519895926e+00 -3.451990433e+00 -3.630148958e+00 3.10 -2.449707559e+00 -3.391927807e+00 -3.589991596e+00 3.12 -2.375676369e+00 -3.329603857e+00 -3.548197751e+00 3.14 -2.289762778e+00 -3.267390255e+00 -3.504353239e+00 3.16 -2.186903736e+00 -3.208272955e+00 -3.459577621e+00 3.18 -2.065840153e+00 -3.149830629e+00 -3.415277066e+00 3.20 -1.932121204e+00 -3.087342658e+00 -3.372474386e+00 3.22 -1.792772136e+00 -3.016152739e+00 -3.331861866e+00 3.24 -1.655086977e+00 -2.936234156e+00 -3.293885004e+00 3.26 -1.525924256e+00 -2.843439922e+00 -3.258693471e+00 3.28 -1.410929282e+00 -2.735177408e+00 -3.225953161e+00 3.30 -1.314370824e+00 -2.612995404e+00 -3.195230895e+00 3.32 -1.238026707e+00 -2.481239149e+00 -3.165761953e+00 3.34 -1.167917328e+00 -2.345649621e+00 -3.134777626e+00 3.36 -1.100634452e+00 -2.212038374e+00 -3.098388793e+00 3.38 -1.037105909e+00 -2.085194904e+00 -3.051829456e+00 3.40 -9.790645221e-01 -1.968266634e+00 -2.988887446e+00 3.42 -9.287878405e-01 -1.863122797e+00 -2.901480844e+00 3.44 -8.885948178e-01 -1.770639671e+00 -2.781783942e+00 3.46 -8.559384986e-01 -1.690110622e+00 -2.623511221e+00 3.48 -8.283507358e-01 -1.619429446e+00 -2.423742168e+00 3.50 -8.054475159e-01 -1.556331476e+00 -2.195087880e+00 3.52 -7.867556398e-01 -1.498605521e+00 -1.958212343e+00 3.54 -7.717244141e-01 -1.444150583e+00 -1.732165794e+00 3.56 -7.597469453e-01 -1.390713989e+00 -1.531945064e+00 3.58 -7.502091884e-01 -1.336093005e+00 -1.367454062e+00 3.60 -7.427107391e-01 -1.278520058e+00 -1.229722563e+00 3.62 -7.368672574e-01 -1.216782780e+00 -1.111393009e+00 3.64 -7.321903354e-01 -1.151874291e+00 -1.012019499e+00 3.66 -7.282096553e-01 -1.087243212e+00 -9.304966925e-01 3.68 -7.244984535e-01 -1.026112300e+00 -8.650965187e-01 3.70 -7.206865683e-01 -9.709645222e-01 -8.129879343e-01 3.72 -7.165585932e-01 -9.233560845e-01 -7.714735969e-01 3.74 -7.119828862e-01 -8.840827200e-01 -7.384157619e-01 3.76 -7.068525187e-01 -8.531901425e-01 -7.121282610e-01 3.78 -7.010856776e-01 -8.302717662e-01 -6.912783566e-01 3.80 -6.946285537e-01 -8.146552768e-01 -6.748206688e-01 3.82 -6.874577594e-01 -8.024241538e-01 -6.619412861e-01 3.84 -6.795853705e-01 -7.919390818e-01 -6.520069704e-01 3.86 -6.710743853e-01 -7.828890602e-01 -6.445608174e-01 3.88 -6.621195332e-01 -7.749847469e-01 -6.392571858e-01 3.90 -6.529825116e-01 -7.679561937e-01 -6.358199937e-01 3.92 -6.438980166e-01 -7.615503651e-01 -6.340271334e-01 3.94 -6.350677741e-01 -7.555288112e-01 -6.336990980e-01 3.96 -6.266557981e-01 -7.496665530e-01 -6.346916480e-01 3.98 -6.187600464e-01 -7.437508141e-01 -6.368897227e-01 4.00 -6.114109854e-01 -7.375801341e-01 -6.401953067e-01 4.02 -6.045969889e-01 -7.309637295e-01 -6.444993878e-01 4.04 -5.982669947e-01 -7.237206536e-01 -6.496611468e-01 4.06 -5.923315918e-01 -7.156789376e-01 -6.554934797e-01 4.08 -5.866650800e-01 -7.066749970e-01 -6.617546772e-01 4.10 -5.811065033e-01 -6.965839754e-01 -6.681449729e-01 4.12 -5.754333678e-01 -6.854412585e-01 -6.743112132e-01 4.14 -5.693719091e-01 -6.733417390e-01 -6.798860691e-01 4.16 -5.626228257e-01 -6.604307122e-01 -6.845841001e-01 4.18 -5.548624559e-01 -6.468589092e-01 -6.881515764e-01 4.20 -5.457389231e-01 -6.327698232e-01 -6.905066171e-01 4.22 -5.348649410e-01 -6.183000127e-01 -6.917904347e-01 4.24 -5.219025511e-01 -6.035805812e-01 -6.921897979e-01 4.26 -5.066171797e-01 -5.887380363e-01 -6.919029735e-01 4.28 -4.895812230e-01 -5.738957500e-01 -6.911220471e-01 4.30 -4.721884366e-01 -5.591753378e-01 -6.900225098e-01 4.32 -4.482170662e-01 -5.446980226e-01 -6.887583530e-01 4.34 -4.157686808e-01 -5.305859972e-01 -6.874638168e-01 4.36 -3.768422832e-01 -5.169328632e-01 -6.862608318e-01 4.38 -3.350250426e-01 -5.037388197e-01 -6.852732491e-01 4.40 -2.937830932e-01 -4.909884386e-01 -6.841864140e-01 4.42 -2.554464910e-01 -4.786687550e-01 -6.824658827e-01 4.44 -2.207202561e-01 -4.667568281e-01 -6.800686458e-01 4.46 -1.886782591e-01 -4.552017411e-01 -6.769265830e-01 4.48 -1.572302722e-01 -4.439476724e-01 -6.729698513e-01 4.50 -1.238157694e-01 -4.329379698e-01 -6.681310274e-01 4.52 -8.763171325e-02 -4.221146171e-01 -6.623442931e-01 4.54 -5.689352403e-02 -4.114196393e-01 -6.555461324e-01 4.56 -4.200306434e-02 -4.007941874e-01 -6.476739722e-01 4.58 -5.310818901e-02 -3.901799407e-01 -6.386666677e-01 4.60 -9.239003333e-02 -3.795186331e-01 -6.284630644e-01 4.62 -1.578440992e-01 -3.687433771e-01 -6.170015418e-01 4.64 -2.466337714e-01 -3.577688777e-01 -6.042186255e-01 4.66 -3.535074896e-01 -3.465076766e-01 -5.900473501e-01 4.68 -4.715631075e-01 -3.348724435e-01 -5.744147426e-01 4.70 -5.927639148e-01 -3.227758870e-01 -5.572389516e-01 4.72 -7.085061582e-01 -3.101323837e-01 -5.384275156e-01 4.74 -8.102221872e-01 -2.969444497e-01 -5.179731595e-01 4.76 -8.900935660e-01 -2.833453168e-01 -4.959994789e-01 4.78 -9.427752458e-01 -2.694825414e-01 -4.726253028e-01 4.80 -9.654942075e-01 -2.555080142e-01 -4.479546608e-01 4.82 -9.574910122e-01 -2.415782940e-01 -4.220791329e-01 4.84 -9.199067477e-01 -2.278541654e-01 -3.950810310e-01 4.86 -8.555688774e-01 -2.144984662e-01 -3.670378677e-01 4.88 -7.687885406e-01 -2.015874354e-01 -3.380274806e-01 4.90 -6.650630091e-01 -1.890722473e-01 -3.081335028e-01 4.92 -5.507113898e-01 -1.768852513e-01 -2.774523418e-01 4.94 -4.325016528e-01 -1.649476841e-01 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