# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = F3Li # 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 nan nan nan 0.98 nan nan nan 1.00 4.642594236e+03 nan nan 1.02 3.543628727e+03 nan nan 1.04 2.718627198e+03 nan nan 1.06 2.095893560e+03 nan nan 1.08 1.623576601e+03 nan nan 1.10 1.263283296e+03 4.263184791e+03 nan 1.12 9.873920979e+02 3.334353001e+03 nan 1.14 7.751323330e+02 2.619035325e+03 3.555962504e+03 1.16 6.111156445e+02 2.065438488e+03 2.804577697e+03 1.18 4.838463621e+02 1.635349260e+03 2.220801155e+03 1.20 3.846424343e+02 1.299892520e+03 1.765231963e+03 1.22 3.070394804e+02 1.037198067e+03 1.408373929e+03 1.24 2.460856923e+02 8.305277786e+02 1.127815766e+03 1.26 1.979729614e+02 6.674193484e+02 9.062696873e+02 1.28 1.599150322e+02 5.382701466e+02 7.307658126e+02 1.30 1.297030281e+02 4.356481823e+02 5.913157931e+02 1.32 1.055998775e+02 3.537788924e+02 4.801208224e+02 1.34 8.631378518e+01 2.882157670e+02 3.911031564e+02 1.36 7.084593870e+01 2.356105845e+02 3.196816272e+02 1.38 5.839705344e+01 1.932710343e+02 2.622014397e+02 1.40 4.833002977e+01 1.590867421e+02 2.157968280e+02 1.42 4.015786184e+01 1.313973350e+02 1.781686799e+02 1.44 3.351170722e+01 1.088775667e+02 1.476049955e+02 1.46 2.808619508e+01 9.051536157e+01 1.227172490e+02 1.48 2.363977545e+01 7.551141831e+01 1.023882674e+02 1.50 1.997573745e+01 6.321657951e+01 8.573427820e+01 1.52 1.694172036e+01 5.310883059e+01 7.200989112e+01 1.54 1.442664949e+01 4.477400758e+01 6.068319462e+01 1.56 1.233501010e+01 3.787952376e+01 5.132529754e+01 1.58 1.058871141e+01 3.214853704e+01 4.356937332e+01 1.60 9.124516550e+00 2.736091957e+01 3.712166994e+01 1.62 7.890466692e+00 2.335612071e+01 3.174312344e+01 1.64 6.837797794e+00 2.000696957e+01 2.723964298e+01 1.66 5.941494094e+00 1.719669692e+01 2.344878341e+01 1.68 5.175968328e+00 1.483105376e+01 2.025275264e+01 1.70 4.518414808e+00 1.283368692e+01 1.755089073e+01 1.72 3.950370462e+00 1.114136502e+01 1.525871310e+01 1.74 3.456110603e+00 9.701869965e+00 1.330718920e+01 1.76 3.022742893e+00 8.471975241e+00 1.163884771e+01 1.78 2.640068604e+00 7.416504235e+00 1.020873025e+01 1.80 2.298739775e+00 6.508745865e+00 8.978252390e+00 1.82 1.993414810e+00 5.721569194e+00 7.911087292e+00 1.84 1.718681769e+00 5.035965435e+00 6.982067414e+00 1.86 1.470336544e+00 4.438133593e+00 6.174521499e+00 1.88 1.244763068e+00 3.915273336e+00 5.470052852e+00 1.90 1.039026183e+00 3.455684364e+00 4.852896834e+00 1.92 8.508123180e-01 3.049544045e+00 4.308408616e+00 1.94 6.782946765e-01 2.688727763e+00 3.827401733e+00 1.96 5.192597149e-01 2.366457368e+00 3.400809486e+00 1.98 3.727655783e-01 2.076986654e+00 3.020768641e+00 2.00 2.388484813e-01 1.815602138e+00 2.680717063e+00 2.02 1.158423243e-01 1.577363656e+00 2.373928330e+00 2.04 2.459071691e-03 1.360236210e+00 2.097227088e+00 2.06 -1.002543510e-01 1.161595703e+00 1.845437020e+00 2.08 -1.928341468e-01 9.791102514e-01 1.614675170e+00 2.10 -2.759858686e-01 8.108660411e-01 1.405203866e+00 2.12 -3.503655614e-01 6.540342889e-01 1.214953843e+00 2.14 -4.170880606e-01 5.075966084e-01 1.041530705e+00 2.16 -4.763263067e-01 3.715977357e-01 8.833255104e-01 2.18 -5.283482981e-01 2.449672677e-01 7.389391301e-01 2.20 -5.740126093e-01 1.280617428e-01 6.069977675e-01 2.22 -6.140489938e-01 2.037285971e-02 4.863043955e-01 2.24 -6.482640178e-01 -7.867119659e-02 3.758248082e-01 2.26 -6.771830025e-01 -1.695865461e-01 2.746284720e-01 2.28 -7.012716699e-01 -2.527437467e-01 1.810850240e-01 2.30 -7.209396221e-01 -3.284281030e-01 9.464991052e-02 2.32 -7.365529194e-01 -3.969512363e-01 1.565643850e-02 2.34 -7.484338846e-01 -4.591280567e-01 -5.661714888e-02 2.36 -7.568703090e-01 -5.149591830e-01 -1.227997136e-01 2.38 -7.623802550e-01 -5.644076836e-01 -1.834466993e-01 2.40 -7.651414642e-01 -6.081705056e-01 -2.390404835e-01 2.42 -7.651360361e-01 -6.462358360e-01 -2.900015920e-01 2.44 -7.625542951e-01 -6.786726056e-01 -3.371324820e-01 2.46 -7.576316641e-01 -7.059064457e-01 -3.806802214e-01 2.48 -7.506023940e-01 -7.283543308e-01 -4.207091466e-01 2.50 -7.417284901e-01 -7.464212994e-01 -4.571083503e-01 2.52 -7.313142490e-01 -7.604976496e-01 -4.900928051e-01 2.54 -7.194831175e-01 -7.709910399e-01 -5.199072825e-01 2.56 -7.064835543e-01 -7.782774133e-01 -5.467614480e-01 2.58 -6.928823255e-01 -7.827172031e-01 -5.708409865e-01 2.60 -6.785470074e-01 -7.846523703e-01 -5.923391648e-01 2.62 -6.636941658e-01 -7.846458697e-01 -6.115998167e-01 2.64 -6.485730215e-01 -7.827705330e-01 -6.284906647e-01 2.66 -6.334157387e-01 -7.792026141e-01 -6.431519056e-01 2.68 -6.184349425e-01 -7.742049304e-01 -6.557161199e-01 2.70 -6.040491946e-01 -7.680093317e-01 -6.667693695e-01 2.72 -5.902472862e-01 -7.608482439e-01 -6.760806971e-01 2.74 -5.770421734e-01 -7.529417443e-01 -6.835160150e-01 2.76 -5.645693038e-01 -7.443551218e-01 -6.892372953e-01 2.78 -5.529344818e-01 -7.351985012e-01 -6.933992048e-01 2.80 -5.422148691e-01 -7.255763824e-01 -6.961503897e-01 2.82 -5.324605061e-01 -7.155779002e-01 -6.976342702e-01 2.84 -5.236962863e-01 -7.053424366e-01 -6.979893638e-01 2.86 -5.159243012e-01 -6.950747809e-01 -6.973491793e-01 2.88 -5.091264675e-01 -6.846095035e-01 -6.958415741e-01 2.90 -5.032673388e-01 -6.739766301e-01 -6.935860690e-01 2.92 -4.982970086e-01 -6.632229163e-01 -6.906998990e-01 2.94 -4.941540115e-01 -6.524007501e-01 -6.872901257e-01 2.96 -4.907681418e-01 -6.415619762e-01 -6.834541072e-01 2.98 -4.880631142e-01 -6.307587076e-01 -6.792792421e-01 3.00 -4.859589796e-01 -6.200436638e-01 -6.748422834e-01 3.02 -4.845832440e-01 -6.096344111e-01 -6.705786343e-01 3.04 -4.837224593e-01 -5.994202834e-01 -6.662692484e-01 3.06 -4.831710498e-01 -5.894100349e-01 -6.617657510e-01 3.08 -4.828435909e-01 -5.796626310e-01 -6.570953722e-01 3.10 -4.826801062e-01 -5.702358565e-01 -6.523022448e-01 3.12 -4.826243521e-01 -5.611804437e-01 -6.474175389e-01 3.14 -4.826236122e-01 -5.526047175e-01 -6.425033511e-01 3.16 -4.826290826e-01 -5.449988786e-01 -6.376370652e-01 3.18 -4.825964464e-01 -5.377375904e-01 -6.327031636e-01 3.20 -4.824856524e-01 -5.308715604e-01 -6.276899984e-01 3.22 -4.825138350e-01 -5.244388695e-01 -6.225867360e-01 3.24 -4.826669543e-01 -5.184654801e-01 -6.173877738e-01 3.26 -4.825203986e-01 -5.129659276e-01 -6.120864306e-01 3.28 -4.820745421e-01 -5.079441693e-01 -6.066762478e-01 3.30 -4.813288824e-01 -5.033945613e-01 -6.011520708e-01 3.32 -4.802821934e-01 -4.993029341e-01 -5.955108996e-01 3.34 -4.789326702e-01 -4.956477318e-01 -5.897525092e-01 3.36 -4.772780693e-01 -4.924011848e-01 -5.838798466e-01 3.38 -4.753158433e-01 -4.895304845e-01 -5.778992183e-01 3.40 -4.730432739e-01 -4.869989308e-01 -5.718202894e-01 3.42 -4.704576027e-01 -4.847670282e-01 -5.656559176e-01 3.44 -4.675561614e-01 -4.827935100e-01 -5.594218484e-01 3.46 -4.643365026e-01 -4.810362720e-01 -5.531363013e-01 3.48 -4.607965296e-01 -4.794532051e-01 -5.471269618e-01 3.50 -4.569632499e-01 -4.780029186e-01 -5.412777688e-01 3.52 -4.528429263e-01 -4.766453266e-01 -5.353335982e-01 3.54 -4.483857499e-01 -4.753421757e-01 -5.293361558e-01 3.56 -4.435945849e-01 -4.740574991e-01 -5.233245589e-01 3.58 -4.384731350e-01 -4.727577769e-01 -5.173353473e-01 3.60 -4.330257331e-01 -4.714121857e-01 -5.114004054e-01 3.62 -4.272576824e-01 -4.699927092e-01 -5.055478609e-01 3.64 -4.211753860e-01 -4.684741776e-01 -4.998020153e-01 3.66 -4.147864612e-01 -4.668342465e-01 -4.941833201e-01 3.68 -4.080998376e-01 -4.650594539e-01 -4.887083988e-01 3.70 -4.011258360e-01 -4.635060776e-01 -4.833901135e-01 3.72 -3.938762253e-01 -4.617812394e-01 -4.782376752e-01 3.74 -3.863642583e-01 -4.598090572e-01 -4.732567943e-01 3.76 -3.786046756e-01 -4.575704088e-01 -4.684498666e-01 3.78 -3.706136882e-01 -4.550701246e-01 -4.638161916e-01 3.80 -3.624089958e-01 -4.523130131e-01 -4.593522171e-01 3.82 -3.540096413e-01 -4.493039246e-01 -4.550518047e-01 3.84 -3.454359537e-01 -4.460478100e-01 -4.509065102e-01 3.86 -3.367094336e-01 -4.425497771e-01 -4.469058733e-01 3.88 -3.278526166e-01 -4.388151402e-01 -4.430377116e-01 3.90 -3.188889152e-01 -4.348561761e-01 -4.392884117e-01 3.92 -3.098424426e-01 -4.307079416e-01 -4.356432154e-01 3.94 -3.007378206e-01 -4.263344743e-01 -4.320864931e-01 3.96 -2.915999750e-01 -4.217430293e-01 -4.286020046e-01 3.98 -2.824539216e-01 -4.169411520e-01 -4.251731410e-01 4.00 -2.733245474e-01 -4.119366944e-01 -4.217831472e-01 4.02 -2.642363884e-01 -4.067378240e-01 -4.184153228e-01 4.04 -2.552783575e-01 -4.013530233e-01 -4.150532010e-01 4.06 -2.464192238e-01 -3.957910828e-01 -4.116806973e-01 4.08 -2.376597445e-01 -3.900610857e-01 -4.082822265e-01 4.10 -2.290221642e-01 -3.841723854e-01 -4.048429201e-01 4.12 -2.205273086e-01 -3.781345773e-01 -4.013485867e-01 4.14 -2.121943421e-01 -3.719574635e-01 -3.977858365e-01 4.16 -2.040406811e-01 -3.656510137e-01 -3.941421390e-01 4.18 -1.960818919e-01 -3.592253214e-01 -3.904058646e-01 4.20 -1.883316127e-01 -3.526905567e-01 -3.865663143e-01 4.22 -1.808015009e-01 -3.460569179e-01 -3.826137385e-01 4.24 -1.735012056e-01 -3.393345810e-01 -3.785393475e-01 4.26 -1.664383661e-01 -3.325336500e-01 -3.744330261e-01 4.28 -1.596186349e-01 -3.256641077e-01 -3.702515354e-01 4.30 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-2.675078786e-01 4.66 -7.250278545e-02 -1.936324202e-01 -2.604975008e-01 4.68 -6.960702732e-02 -1.870566522e-01 -2.533961428e-01 4.70 -6.681579840e-02 -1.805507110e-01 -2.462152288e-01 4.72 -6.412142657e-02 -1.741188857e-01 -2.389666502e-01 4.74 -6.151684788e-02 -1.677653343e-01 -2.316627213e-01 4.76 -5.899562741e-02 -1.614941570e-01 -2.243161279e-01 4.78 -5.655196872e-02 -1.553093979e-01 -2.169398699e-01 4.80 -5.418071261e-02 -1.492150572e-01 -2.095471990e-01 4.82 -5.187732635e-02 -1.432150998e-01 -2.021515516e-01 4.84 -4.963788438e-02 -1.373134604e-01 -1.947664785e-01 4.86 -4.745904171e-02 -1.315140422e-01 -1.874055706e-01 4.88 -4.533800113e-02 -1.258207123e-01 -1.800823834e-01 4.90 -4.327247525e-02 -1.202372919e-01 -1.728103593e-01 4.92 -4.140037152e-02 -1.147675422e-01 -1.656027507e-01 4.94 -3.961788680e-02 -1.094151472e-01 -1.584725421e-01 4.96 -3.785789959e-02 -1.041836929e-01 -1.514323753e-01 4.98 -3.612346838e-02 -9.907664387e-02 -1.444944751e-01 5.00 -3.441752962e-02 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