# 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--ipr2 # 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 1.865442111e+02 nan nan 0.98 1.700647792e+02 nan nan 1.00 1.550766373e+02 nan nan 1.02 1.412476080e+02 nan nan 1.04 1.286635785e+02 nan nan 1.06 1.171789637e+02 1.754986786e+02 nan 1.08 1.067261316e+02 1.606919730e+02 1.835584447e+02 1.10 9.724112054e+01 1.474032818e+02 1.686641777e+02 1.12 8.865956556e+01 1.352824077e+02 1.549408594e+02 1.14 8.093013861e+01 1.242161794e+02 1.423808118e+02 1.16 7.396924800e+01 1.140806305e+02 1.309255545e+02 1.18 6.772975325e+01 1.047527154e+02 1.204771531e+02 1.20 6.215627594e+01 9.621218934e+01 1.109613212e+02 1.22 5.719526246e+01 8.842787042e+01 1.023208098e+02 1.24 5.275383823e+01 8.133336896e+01 9.439164396e+01 1.26 4.877566744e+01 7.491661392e+01 8.720708603e+01 1.28 4.520537624e+01 6.913662081e+01 8.068063576e+01 1.30 4.201673465e+01 6.393030863e+01 7.471015526e+01 1.32 3.917010741e+01 5.923194962e+01 6.925065020e+01 1.34 3.660766719e+01 5.502007189e+01 6.424516210e+01 1.36 3.428887166e+01 5.124304942e+01 5.965386883e+01 1.38 3.218128293e+01 4.783346697e+01 5.545647694e+01 1.40 3.024985641e+01 4.472160416e+01 5.161186605e+01 1.42 2.848109084e+01 4.188472443e+01 4.808528106e+01 1.44 2.678726824e+01 3.930098010e+01 4.486165088e+01 1.46 2.527987681e+01 3.694231945e+01 4.193939802e+01 1.48 2.385410127e+01 3.476986928e+01 3.928859783e+01 1.50 2.249849748e+01 3.275063212e+01 3.688017801e+01 1.52 2.122196576e+01 3.078659730e+01 3.468377903e+01 1.54 2.002140906e+01 2.905513446e+01 3.268363961e+01 1.56 1.888539195e+01 2.743742644e+01 3.084860532e+01 1.58 1.769363496e+01 2.592966547e+01 2.915504862e+01 1.60 1.664261499e+01 2.451302547e+01 2.758439502e+01 1.62 1.563663809e+01 2.316641202e+01 2.614677343e+01 1.64 1.467724491e+01 2.188039786e+01 2.484250039e+01 1.66 1.376217294e+01 2.065932653e+01 2.366304151e+01 1.68 1.288875885e+01 1.950702466e+01 2.258666058e+01 1.70 1.205690434e+01 1.842580379e+01 2.159205013e+01 1.72 1.127932514e+01 1.742663881e+01 2.065922175e+01 1.74 1.056546102e+01 1.651408694e+01 1.978451982e+01 1.76 9.894835154e+00 1.555021430e+01 1.877975641e+01 1.78 9.297519284e+00 1.474250598e+01 1.797639635e+01 1.80 8.746349459e+00 1.394962597e+01 1.717152917e+01 1.82 8.238291601e+00 1.317399920e+01 1.636942109e+01 1.84 7.770403083e+00 1.242850408e+01 1.556958580e+01 1.86 7.345749100e+00 1.171768963e+01 1.477077326e+01 1.88 6.969118734e+00 1.104084680e+01 1.397646586e+01 1.90 6.642331908e+00 1.039796105e+01 1.319472364e+01 1.92 6.314549997e+00 9.791550847e+00 1.242885132e+01 1.94 5.332802951e+00 9.223636122e+00 1.168549577e+01 1.96 4.287530347e+00 8.694864599e+00 1.097042245e+01 1.98 3.311133136e+00 8.207235121e+00 1.029392846e+01 2.00 2.474945077e+00 7.760017922e+00 9.663732235e+00 2.02 1.768331131e+00 7.352272616e+00 9.081100538e+00 2.04 1.172313777e+00 6.983970357e+00 8.545493385e+00 2.06 6.605388455e-01 6.655204848e+00 8.054741861e+00 2.08 2.081274520e-01 6.357218348e+00 7.601189571e+00 2.10 -2.017467709e-01 5.666172509e+00 7.193502392e+00 2.12 -5.840860042e-01 4.789344593e+00 6.831364784e+00 2.14 -9.492277882e-01 3.925761738e+00 6.512002792e+00 2.16 -1.305575219e+00 3.195558745e+00 5.898139940e+00 2.18 -1.658056968e+00 2.583578435e+00 5.099224028e+00 2.20 -2.007310296e+00 2.072151071e+00 4.303328123e+00 2.22 -2.345701934e+00 1.636800107e+00 3.548699452e+00 2.24 -2.656966015e+00 1.256397980e+00 2.807999344e+00 2.26 -2.928462520e+00 9.078176995e-01 2.082408409e+00 2.28 -3.152532915e+00 5.673976217e-01 1.394778869e+00 2.30 -3.329023935e+00 2.154229446e-01 7.645638831e-01 2.32 -3.466969360e+00 -1.526588001e-01 2.076455447e-01 2.34 -3.576782349e+00 -5.352655373e-01 -2.638144765e-01 2.36 -3.662294798e+00 -9.285104496e-01 -6.654672068e-01 2.38 -3.724946746e+00 -1.315115248e+00 -1.032265006e+00 2.40 -3.764590116e+00 -1.674993052e+00 -1.366180513e+00 2.42 -3.784271690e+00 -2.005199527e+00 -1.668997908e+00 2.44 -3.792075950e+00 -2.308327150e+00 -1.942035440e+00 2.46 -3.795842376e+00 -2.578549258e+00 -2.186509679e+00 2.48 -3.799853700e+00 -2.818966062e+00 -2.403777932e+00 2.50 -3.800900405e+00 -3.037035107e+00 -2.595394856e+00 2.52 -3.793950411e+00 -3.230988261e+00 -2.763334970e+00 2.54 -3.779867964e+00 -3.399843411e+00 -2.911267363e+00 2.56 -3.779251322e+00 -3.543232457e+00 -3.043709195e+00 2.58 -3.783024753e+00 -3.661904143e+00 -3.164597344e+00 2.60 -3.784074226e+00 -3.754634020e+00 -3.277401632e+00 2.62 -3.774567000e+00 -3.819336372e+00 -3.384733748e+00 2.64 -3.751209626e+00 -3.860497889e+00 -3.488294070e+00 2.66 -3.715712656e+00 -3.887878879e+00 -3.587948645e+00 2.68 -3.674650672e+00 -3.907328823e+00 -3.677843125e+00 2.70 -3.633772923e+00 -3.913989831e+00 -3.750206950e+00 2.72 -3.593594844e+00 -3.931756070e+00 -3.802737750e+00 2.74 -3.551033142e+00 -3.954084085e+00 -3.841684194e+00 2.76 -3.504036515e+00 -3.965082387e+00 -3.873064039e+00 2.78 -3.452405735e+00 -3.964258370e+00 -3.894490696e+00 2.80 -3.397804418e+00 -3.955493385e+00 -3.900842811e+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 -2.460995965e-01 4.96 -3.172449308e-01 -1.531699665e-01 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