# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Clement-A-Auger-T--Cu-Zn # implementation = 2022--Clement-A--Cu-Zn--LAMMPS--ipr1 # composition = CuZn3 # 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 2023-04-18 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 nan nan nan 0.98 nan nan nan 1.00 nan nan nan 1.02 1.980875425e+02 nan nan 1.04 1.801177874e+02 nan nan 1.06 1.638237588e+02 nan nan 1.08 1.490405560e+02 nan nan 1.10 1.356190610e+02 nan nan 1.12 1.234229152e+02 nan nan 1.14 1.123302757e+02 1.748863310e+02 nan 1.16 1.022344702e+02 1.603021932e+02 1.835794622e+02 1.18 9.304236905e+01 1.469664677e+02 1.686490660e+02 1.20 8.467069952e+01 1.347606818e+02 1.549576202e+02 1.22 7.704272945e+01 1.235783495e+02 1.423934382e+02 1.24 7.008826099e+01 1.133240890e+02 1.308577195e+02 1.26 6.374480642e+01 1.039147854e+02 1.202627919e+02 1.28 5.795677832e+01 9.527911491e+01 1.105301357e+02 1.30 5.267424671e+01 8.735406555e+01 1.015878448e+02 1.32 4.785250580e+01 8.008124888e+01 9.336953570e+01 1.34 4.345156464e+01 7.340567518e+01 8.581472258e+01 1.36 3.943458583e+01 6.727654588e+01 7.886835989e+01 1.38 3.576681190e+01 6.164789868e+01 7.247890593e+01 1.40 3.241610701e+01 5.647821135e+01 6.659714685e+01 1.42 2.935421182e+01 5.172944441e+01 6.117742013e+01 1.44 2.655812895e+01 4.736568988e+01 5.617965142e+01 1.46 2.400554248e+01 4.335246789e+01 5.156989681e+01 1.48 2.167506295e+01 3.965743147e+01 4.731888458e+01 1.50 1.954656488e+01 3.625202875e+01 4.340017110e+01 1.52 1.760172568e+01 3.311244521e+01 3.978880859e+01 1.54 1.582450040e+01 3.021936836e+01 3.646092223e+01 1.56 1.420101991e+01 2.755591101e+01 3.339388040e+01 1.58 1.271898567e+01 2.510701541e+01 3.056650987e+01 1.60 1.136696601e+01 2.285737230e+01 2.796010177e+01 1.62 1.013393206e+01 2.079200891e+01 2.555769968e+01 1.64 9.009224254e+00 1.889639010e+01 2.334259458e+01 1.66 7.982891418e+00 1.715638693e+01 2.129940990e+01 1.68 7.046126784e+00 1.555843297e+01 1.941395886e+01 1.70 6.191448342e+00 1.408991105e+01 1.767342404e+01 1.72 5.412511084e+00 1.273950118e+01 1.606662143e+01 1.74 4.703670571e+00 1.149720916e+01 1.458397932e+01 1.76 4.059522220e+00 1.035408834e+01 1.321713704e+01 1.78 3.474630449e+00 9.301961111e+00 1.195841431e+01 1.80 2.943496998e+00 8.333362620e+00 1.080046437e+01 1.82 2.460136370e+00 7.441644862e+00 9.736117158e+00 1.84 2.020175134e+00 6.621023185e+00 8.758323029e+00 1.86 1.618865270e+00 5.866452257e+00 7.860078180e+00 1.88 1.252047940e+00 5.173389767e+00 7.034378613e+00 1.90 9.163065812e-01 4.537536341e+00 6.274342399e+00 1.92 6.089530043e-01 3.954641076e+00 5.573529464e+00 1.94 3.279031355e-01 3.420408385e+00 4.926337297e+00 1.96 7.157751180e-02 2.930545068e+00 4.328180287e+00 1.98 -1.612629342e-01 2.480373866e+00 3.775394366e+00 2.00 -3.717618579e-01 2.066929047e+00 3.264943942e+00 2.02 -5.610149397e-01 1.686922827e+00 2.794123880e+00 2.04 -7.300929700e-01 1.337641563e+00 2.360099326e+00 2.06 -8.800610411e-01 1.016878182e+00 1.960484479e+00 2.08 -1.012007806e+00 7.227760788e-01 1.593192078e+00 2.10 -1.127080079e+00 4.536549311e-01 1.255928871e+00 2.12 -1.226509140e+00 2.078903824e-01 9.465995520e-01 2.14 -1.311621698e+00 -1.607090995e-02 6.633084877e-01 2.16 -1.383828336e+00 -2.197952667e-01 4.043284300e-01 2.18 -1.444588213e+00 -4.048647598e-01 1.680419443e-01 2.20 -1.495354677e+00 -5.728067951e-01 -4.710945643e-02 2.22 -1.537509775e+00 -7.250313857e-01 -2.425960328e-01 2.24 -1.572304334e+00 -8.627918189e-01 -4.198526063e-01 2.26 -1.600802662e+00 -9.871726075e-01 -5.803226918e-01 2.28 -1.623858912e+00 -1.099096982e+00 -7.253893843e-01 2.30 -1.642121420e+00 -1.199351266e+00 -8.563141355e-01 2.32 -1.656058602e+00 -1.288599154e+00 -9.741950586e-01 2.34 -1.666005133e+00 -1.367410678e+00 -1.079981861e+00 2.36 -1.672207886e+00 -1.436284263e+00 -1.174509211e+00 2.38 -1.674864344e+00 -1.495671757e+00 -1.258537985e+00 2.40 -1.674149067e+00 -1.546004662e+00 -1.332789365e+00 2.42 -1.670229281e+00 -1.587719358e+00 -1.397968462e+00 2.44 -1.663276294e+00 -1.621284365e+00 -1.454781008e+00 2.46 -1.653467657e+00 -1.647211656e+00 -1.503940934e+00 2.48 -1.640990728e+00 -1.666068515e+00 -1.546171479e+00 2.50 -1.626037428e+00 -1.678472916e+00 -1.582192051e+00 2.52 -1.608798277e+00 -1.685082647e+00 -1.612691953e+00 2.54 -1.589448261e+00 -1.686584202e+00 -1.638296628e+00 2.56 -1.569510730e+00 -1.683687191e+00 -1.659537296e+00 2.58 -1.554127364e+00 -1.677122758e+00 -1.676831789e+00 2.60 -1.533846479e+00 -1.667636459e+00 -1.690494123e+00 2.62 -1.509271305e+00 -1.655964814e+00 -1.700734301e+00 2.64 -1.480992908e+00 -1.642791809e+00 -1.707691088e+00 2.66 -1.449656405e+00 -1.628703316e+00 -1.711452422e+00 2.68 -1.415954473e+00 -1.614137103e+00 -1.712076034e+00 2.70 -1.380597837e+00 -1.599371258e+00 -1.709606203e+00 2.72 -1.344312356e+00 -1.585725743e+00 -1.704087186e+00 2.74 -1.307830611e+00 -1.572917223e+00 -1.695574719e+00 2.76 -1.271754340e+00 -1.559103998e+00 -1.684147373e+00 2.78 -1.236530850e+00 -1.544311870e+00 -1.669919078e+00 2.80 -1.202463068e+00 -1.528531325e+00 -1.653055947e+00 2.82 -1.169729531e+00 -1.513474745e+00 -1.633789591e+00 2.84 -1.138408732e+00 -1.499802519e+00 -1.612431082e+00 2.86 -1.108504168e+00 -1.483611821e+00 -1.590160695e+00 2.88 -1.079967921e+00 -1.465072666e+00 -1.573095822e+00 2.90 -1.052721230e+00 -1.444364299e+00 -1.552575269e+00 2.92 -1.026670454e+00 -1.421679855e+00 -1.529472178e+00 2.94 -1.001720688e+00 -1.397211652e+00 -1.504524490e+00 2.96 -9.777799458e-01 -1.371153393e+00 -1.478363535e+00 2.98 -9.547639727e-01 -1.343708495e+00 -1.451487597e+00 3.00 -9.325989468e-01 -1.315103993e+00 -1.424256380e+00 3.02 -9.112159192e-01 -1.285631061e+00 -1.396903789e+00 3.04 -8.905518834e-01 -1.255609283e+00 -1.369572110e+00 3.06 -8.705463801e-01 -1.225364350e+00 -1.342376755e+00 3.08 -8.511417601e-01 -1.195214200e+00 -1.315390643e+00 3.10 -8.322792081e-01 -1.165450546e+00 -1.288640013e+00 3.12 -8.139009175e-01 -1.136320505e+00 -1.262129709e+00 3.14 -7.959503719e-01 -1.108013130e+00 -1.235854002e+00 3.16 -7.783738999e-01 -1.080653841e+00 -1.209804074e+00 3.18 -7.611226076e-01 -1.054307083e+00 -1.183971993e+00 3.20 -7.441543166e-01 -1.028985275e+00 -1.158352494e+00 3.22 -7.274351398e-01 -1.004661052e+00 -1.132943521e+00 3.24 -7.109404076e-01 -9.812799798e-01 -1.107746213e+00 3.26 -6.946547909e-01 -9.587717828e-01 -1.082764693e+00 3.28 -6.785716175e-01 -9.370591921e-01 -1.058005872e+00 3.30 -6.626915119e-01 -9.160643317e-01 -1.033479308e+00 3.32 -6.470205845e-01 -8.957130203e-01 -1.009197111e+00 3.34 -6.315684310e-01 -8.759375133e-01 -9.851738827e-01 3.36 -6.163461964e-01 -8.566781557e-01 -9.614267006e-01 3.38 -6.013649092e-01 -8.378842808e-01 -9.379752697e-01 3.40 -5.866342246e-01 -8.195145510e-01 -9.148423523e-01 3.42 -5.721613016e-01 -8.015363224e-01 -8.920538663e-01 3.44 -5.579518873e-01 -7.839272952e-01 -8.696429012e-01 3.46 -5.440081491e-01 -7.666712123e-01 -8.476461583e-01 3.48 -5.303305924e-01 -7.497591301e-01 -8.261077956e-01 3.50 -5.169181313e-01 -7.331874429e-01 -8.050781025e-01 3.52 -5.037686018e-01 -7.169564779e-01 -7.846116398e-01 3.54 -4.908791917e-01 -7.010691172e-01 -7.647639446e-01 3.56 -4.782467175e-01 -6.855277671e-01 -7.455871949e-01 3.58 -4.658677167e-01 -6.703406306e-01 -7.271255726e-01 3.60 -4.537383612e-01 -6.555091435e-01 -7.094111885e-01 3.62 -4.418542225e-01 -6.410354234e-01 -6.924612907e-01 3.64 -4.302089189e-01 -6.269195071e-01 -6.762771308e-01 3.66 -4.187980066e-01 -6.131588964e-01 -6.608444536e-01 3.68 -4.076118727e-01 -5.997482119e-01 -6.461352500e-01 3.70 -3.966401472e-01 -5.866789392e-01 -6.321102545e-01 3.72 -3.858702032e-01 -5.739392662e-01 -6.187216861e-01 3.74 -3.752870301e-01 -5.615140256e-01 -6.059158571e-01 3.76 -3.648732436e-01 -5.493847631e-01 -5.936354547e-01 3.78 -3.546088602e-01 -5.375299582e-01 -5.818214471e-01 3.80 -3.444732936e-01 -5.259254157e-01 -5.704146698e-01 3.82 -3.344432981e-01 -5.145448325e-01 -5.593571875e-01 3.84 -3.244955298e-01 -5.033605240e-01 -5.485935178e-01 3.86 -3.146070077e-01 -4.923442717e-01 -5.380717670e-01 3.88 -3.047562493e-01 -4.814682337e-01 -5.277446796e-01 3.90 -2.949245605e-01 -4.707058469e-01 -5.175705621e-01 3.92 -2.850974245e-01 -4.600326473e-01 -5.075140201e-01 3.94 -2.752658874e-01 -4.494269453e-01 -4.975447567e-01 3.96 -2.654278284e-01 -4.388703084e-01 -4.876447830e-01 3.98 -2.555889112e-01 -4.283478308e-01 -4.777972422e-01 4.00 -2.457630900e-01 -4.178481928e-01 -4.679936950e-01 4.02 -2.359724643e-01 -4.073635363e-01 -4.582313780e-01 4.04 -2.262463848e-01 -3.968891999e-01 -4.485123176e-01 4.06 -2.166197913e-01 -3.864233681e-01 -4.388423402e-01 4.08 -2.071308889e-01 -3.759666992e-01 -4.292300560e-01 4.10 -1.978183998e-01 -3.655219933e-01 -4.196858866e-01 4.12 -1.887187211e-01 -3.550939662e-01 -4.102211872e-01 4.14 -1.798633551e-01 -3.446891771e-01 -4.008474944e-01 4.16 -1.712769282e-01 -3.343161433e-01 -3.915759168e-01 4.18 -1.629760072e-01 -3.239849530e-01 -3.824166656e-01 4.20 -1.549687758e-01 -3.137105297e-01 -3.733787179e-01 4.22 -1.472555005e-01 -3.035086447e-01 -3.644695925e-01 4.24 -1.398296222e-01 -2.933993836e-01 -3.556952215e-01 4.26 -1.326792705e-01 -2.834064348e-01 -3.470598941e-01 4.28 -1.257890079e-01 -2.735568084e-01 -3.385662566e-01 4.30 -1.191416465e-01 -2.638800836e-01 -3.302153495e-01 4.32 -1.127200153e-01 -2.544071815e-01 -3.220066704e-01 4.34 -1.065085849e-01 -2.451687513e-01 -3.139382512e-01 4.36 -1.004948613e-01 -2.361933440e-01 -3.060067428e-01 4.38 -9.467045901e-02 -2.275055957e-01 -2.982075024e-01 4.40 -8.903176534e-02 -2.191246533e-01 -2.905346807e-01 4.42 -8.358011932e-02 -2.110630320e-01 -2.829813096e-01 4.44 -7.832146889e-02 -2.033260196e-01 -2.755393894e-01 4.46 -7.326552292e-02 -1.959116511e-01 -2.681999806e-01 4.48 -6.842448352e-02 -1.888111942e-01 -2.609532992e-01 4.50 -6.381150491e-02 -1.820100288e-01 -2.537888232e-01 4.52 -5.943906730e-02 -1.754887731e-01 -2.466954096e-01 4.54 -5.531746395e-02 -1.692245138e-01 -2.396614263e-01 4.56 -5.145357388e-02 -1.631920197e-01 -2.326749000e-01 4.58 -4.785003921e-02 -1.573648510e-01 -2.257236796e-01 4.60 -4.450489672e-02 -1.517163140e-01 -2.187956139e-01 4.62 -4.141164497e-02 -1.462202395e-01 -2.118787393e-01 4.64 -3.855967541e-02 -1.408515871e-01 -2.049614762e-01 4.66 -3.593496212e-02 -1.355868934e-01 -1.980328290e-01 4.68 -3.352089920e-02 -1.304045916e-01 -1.910825918e-01 4.70 -3.129918664e-02 -1.252852342e-01 -1.841015635e-01 4.72 -2.925068366e-02 -1.202116525e-01 -1.770817842e-01 4.74 -2.735595408e-02 -1.151690898e-01 -1.700168091e-01 4.76 -2.559635989e-02 -1.101453374e-01 -1.629020408e-01 4.78 -2.395453715e-02 -1.051309025e-01 -1.557351369e-01 4.80 -2.241450852e-02 -1.001192225e-01 -1.485165029e-01 4.82 -2.096201771e-02 -9.510692770e-02 -1.412495212e-01 4.84 -1.958474937e-02 -9.009413569e-02 -1.339425745e-01 4.86 -1.827245123e-02 -8.508473941e-02 -1.266074413e-01 4.88 -1.701697103e-02 -8.008663568e-02 -1.192613174e-01 4.90 -1.581221656e-02 -7.511182863e-02 -1.119267101e-01 4.92 -1.465404427e-02 -7.017634274e-02 -1.046314324e-01 4.94 -1.354008129e-02 -6.529989251e-02 -9.740821698e-02 4.96 -1.246960971e-02 -6.050528015e-02 -9.029390977e-02 4.98 -1.144325741e-02 -5.581752681e-02 -8.332825011e-02 5.00 -1.046224226e-02 -5.126277833e-02 -7.655230642e-02 5.02 -9.528351542e-03 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