# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Smirnova-D-E-Kuksin-A-Y-Starikov-S-V-et-al--U-Mo-Xe # implementation = 2013--Smirnova-D-E--U-Mo-Xe--LAMMPS--ipr2 # composition = Mo3U # 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 2.041851210e+03 nan nan 0.98 1.892114466e+03 nan nan 1.00 1.790063819e+03 nan nan 1.02 1.710638216e+03 nan nan 1.04 1.638393543e+03 nan nan 1.06 1.567649329e+03 2.067986213e+03 nan 1.08 1.497771694e+03 1.925504298e+03 2.160443595e+03 1.10 1.428723096e+03 1.784541304e+03 2.057582257e+03 1.12 1.360737946e+03 1.648027655e+03 1.956068487e+03 1.14 1.293712342e+03 1.525227521e+03 1.855457982e+03 1.16 1.227632531e+03 1.407270552e+03 1.755476874e+03 1.18 1.162251007e+03 1.330055772e+03 1.655909334e+03 1.20 1.097329164e+03 1.277001389e+03 1.557253108e+03 1.22 1.032966606e+03 1.238006484e+03 1.459267163e+03 1.24 9.723507760e+02 1.204131604e+03 1.361867157e+03 1.26 9.293731267e+02 1.171355065e+03 1.265137005e+03 1.28 8.957159569e+02 1.139342713e+03 1.164909791e+03 1.30 8.674297607e+02 1.108145878e+03 1.096812159e+03 1.32 8.406129023e+02 1.077719447e+03 1.049439692e+03 1.34 8.143791127e+02 1.047677849e+03 1.015723651e+03 1.36 7.885227458e+02 1.017706493e+03 9.886385708e+02 1.38 7.628546448e+02 9.877807321e+02 9.626684035e+02 1.40 7.374039829e+02 9.581295095e+02 9.370568939e+02 1.42 7.122886738e+02 9.290045316e+02 9.120347998e+02 1.44 6.872266111e+02 9.002168331e+02 8.876283514e+02 1.46 6.622905666e+02 8.716966477e+02 8.635676934e+02 1.48 6.374167047e+02 8.434630652e+02 8.397325738e+02 1.50 6.127045331e+02 8.156155339e+02 8.161702021e+02 1.52 5.880496816e+02 7.880743726e+02 7.928275568e+02 1.54 5.633991514e+02 7.607993968e+02 7.695055481e+02 1.56 5.387599172e+02 7.335526352e+02 7.461144353e+02 1.58 5.142561844e+02 7.061948732e+02 7.227709938e+02 1.60 4.900534502e+02 6.787389767e+02 6.996782885e+02 1.62 4.660596743e+02 6.512396489e+02 6.768278297e+02 1.64 4.422736753e+02 6.240135446e+02 6.544516368e+02 1.66 4.185773347e+02 5.970336560e+02 6.322718661e+02 1.68 3.949618150e+02 5.703188377e+02 6.101585560e+02 1.70 3.714522684e+02 5.438377651e+02 5.881408023e+02 1.72 3.480682260e+02 5.175231648e+02 5.662886827e+02 1.74 3.247187788e+02 4.912445594e+02 5.445797489e+02 1.76 3.013041422e+02 4.648471717e+02 5.228215535e+02 1.78 2.778216465e+02 4.384963165e+02 5.011861719e+02 1.80 2.541973085e+02 4.121944518e+02 4.794997720e+02 1.82 2.305092383e+02 3.859894876e+02 4.577714688e+02 1.84 2.068586923e+02 3.598724071e+02 4.360503270e+02 1.86 1.833455267e+02 3.338301110e+02 4.144161792e+02 1.88 1.599511712e+02 3.078572670e+02 3.929319735e+02 1.90 1.366638873e+02 2.819409491e+02 3.716007900e+02 1.92 1.134845156e+02 2.551265927e+02 3.504296004e+02 1.94 9.032134559e+01 2.333445384e+02 3.294039557e+02 1.96 6.719703289e+01 2.141761456e+02 3.084696545e+02 1.98 4.161433274e+01 1.970581800e+02 2.875715352e+02 2.00 2.546391060e+01 1.814188082e+02 2.666652004e+02 2.02 1.431961714e+01 1.666917930e+02 2.457154957e+02 2.04 7.226565799e+00 1.523670786e+02 2.247608791e+02 2.06 3.210770171e+00 1.380860819e+02 2.038410744e+02 2.08 1.284541543e+00 1.238178952e+02 1.829953541e+02 2.10 4.878604951e-01 1.095505635e+02 1.622218070e+02 2.12 -3.302573454e-02 9.523636854e+01 1.415308670e+02 2.14 -5.008583485e-01 8.087154622e+01 1.209290165e+02 2.16 -9.143677803e-01 6.662212321e+01 1.003881601e+02 2.18 -1.292999756e+00 5.250037644e+01 7.985352771e+01 2.20 -1.696425644e+00 3.866420897e+01 5.972706562e+01 2.22 -2.119494386e+00 2.358839811e+01 3.769472174e+01 2.24 -2.573394698e+00 1.451039784e+01 2.451296560e+01 2.26 -3.046390320e+00 8.090154085e+00 1.512753992e+01 2.28 -3.508675410e+00 3.838320498e+00 8.811630852e+00 2.30 -3.921344647e+00 1.270841905e+00 4.901167702e+00 2.32 -4.280886586e+00 -9.973202551e-02 2.742393013e+00 2.34 -4.610133969e+00 -7.586617184e-01 1.667540483e+00 2.36 -4.907180113e+00 -1.164284376e+00 9.941743146e-01 2.38 -5.166540538e+00 -1.558485594e+00 3.398102446e-01 2.40 -5.384383548e+00 -1.947230261e+00 -3.054389659e-01 2.42 -5.560042716e+00 -2.324193424e+00 -9.304501730e-01 2.44 -5.693830544e+00 -2.711936807e+00 -1.527314358e+00 2.46 -5.788481464e+00 -3.084679580e+00 -2.112003919e+00 2.48 -5.848472568e+00 -3.440489117e+00 -2.631202947e+00 2.50 -5.878150250e+00 -3.787298356e+00 -3.081990664e+00 2.52 -5.881927322e+00 -4.120070891e+00 -3.467431962e+00 2.54 -5.865041922e+00 -4.431944248e+00 -3.793253694e+00 2.56 -5.836025779e+00 -4.717896957e+00 -4.063268445e+00 2.58 -5.803680673e+00 -4.975103780e+00 -4.282740334e+00 2.60 -5.776349644e+00 -5.202825251e+00 -4.459935090e+00 2.62 -5.759469552e+00 -5.401246130e+00 -4.607354148e+00 2.64 -5.750001893e+00 -5.571143525e+00 -4.737241815e+00 2.66 -5.737028292e+00 -5.714545730e+00 -4.860927497e+00 2.68 -5.710481757e+00 -5.833677347e+00 -4.988791030e+00 2.70 -5.663665854e+00 -5.930153913e+00 -5.125205914e+00 2.72 -5.597528539e+00 -6.005345736e+00 -5.264098058e+00 2.74 -5.523151012e+00 -6.061023115e+00 -5.396843265e+00 2.76 -5.442912803e+00 -6.098469307e+00 -5.513597002e+00 2.78 -5.358006805e+00 -6.118907851e+00 -5.607040081e+00 2.80 -5.269772267e+00 -6.123728718e+00 -5.683061150e+00 2.82 -5.179144575e+00 -6.113941964e+00 -5.743722622e+00 2.84 -5.085965238e+00 -6.090185286e+00 -5.790385042e+00 2.86 -4.989446363e+00 -6.053301777e+00 -5.825369589e+00 2.88 -4.888478642e+00 -6.003912782e+00 -5.850934747e+00 2.90 -4.782804509e+00 -5.942778639e+00 -5.868937533e+00 2.92 -4.671610028e+00 -5.871433979e+00 -5.880316575e+00 2.94 -4.553688005e+00 -5.792605649e+00 -5.885301436e+00 2.96 -4.427776260e+00 -5.709311348e+00 -5.883559114e+00 2.98 -4.292680114e+00 -5.624375638e+00 -5.874897136e+00 3.00 -4.148323302e+00 -5.539844924e+00 -5.859546496e+00 3.02 -3.995695422e+00 -5.456612698e+00 -5.837690960e+00 3.04 -3.836300235e+00 -5.374143350e+00 -5.809422625e+00 3.06 -3.671930700e+00 -5.291391453e+00 -5.774434002e+00 3.08 -3.505034400e+00 -5.207699896e+00 -5.732026878e+00 3.10 -3.338903258e+00 -5.122937691e+00 -5.681151158e+00 3.12 -3.176538551e+00 -5.039312626e+00 -5.621345903e+00 3.14 -3.020348032e+00 -4.958239508e+00 -5.552470940e+00 3.16 -2.872588303e+00 -4.877291122e+00 -5.474193078e+00 3.18 -2.736004567e+00 -4.793131543e+00 -5.386296897e+00 3.20 -2.613455780e+00 -4.702680350e+00 -5.288902397e+00 3.22 -2.506730967e+00 -4.603253909e+00 -5.182663396e+00 3.24 -2.414269709e+00 -4.493059938e+00 -5.069088626e+00 3.26 -2.333514207e+00 -4.377216491e+00 -4.950136248e+00 3.28 -2.261277848e+00 -4.258676833e+00 -4.827743489e+00 3.30 -2.193872837e+00 -4.137920037e+00 -4.703794053e+00 3.32 -2.128325181e+00 -4.015878907e+00 -4.580073590e+00 3.34 -2.069771535e+00 -3.893540818e+00 -4.458218289e+00 3.36 -2.019900449e+00 -3.771619396e+00 -4.339069601e+00 3.38 -1.978506493e+00 -3.650520625e+00 -4.222509470e+00 3.40 -1.945497594e+00 -3.530654095e+00 -4.108311117e+00 3.42 -1.920875404e+00 -3.412462645e+00 -3.996237073e+00 3.44 -1.904531396e+00 -3.296445620e+00 -3.885897056e+00 3.46 -1.894459962e+00 -3.182947568e+00 -3.776391179e+00 3.48 -1.887364761e+00 -3.072253849e+00 -3.666575262e+00 3.50 -1.881574914e+00 -2.964575584e+00 -3.555269201e+00 3.52 -1.875645060e+00 -2.859970210e+00 -3.441215737e+00 3.54 -1.868281420e+00 -2.758520765e+00 -3.323631406e+00 3.56 -1.858419204e+00 -2.659934941e+00 -3.202243149e+00 3.58 -1.845112814e+00 -2.562924430e+00 -3.077253785e+00 3.60 -1.824339465e+00 -2.466431008e+00 -2.953299149e+00 3.62 -1.791732248e+00 -2.369954832e+00 -2.833694110e+00 3.64 -1.744222539e+00 -2.273601192e+00 -2.719217215e+00 3.66 -1.680570641e+00 -2.177718302e+00 -2.610306560e+00 3.68 -1.601871913e+00 -2.082793483e+00 -2.507058564e+00 3.70 -1.510030368e+00 -1.990265160e+00 -2.409444959e+00 3.72 -1.407344775e+00 -1.901697307e+00 -2.317340866e+00 3.74 -1.296284640e+00 -1.817697677e+00 -2.230555989e+00 3.76 -1.179548060e+00 -1.738613546e+00 -2.148849646e+00 3.78 -1.060075874e+00 -1.664857005e+00 -2.071946134e+00 3.80 -9.410435664e-01 -1.596942247e+00 -1.999701625e+00 3.82 -8.258241788e-01 -1.535925284e+00 -1.932368470e+00 3.84 -7.176193367e-01 -1.481939239e+00 -1.870259112e+00 3.86 -6.177572048e-01 -1.434695814e+00 -1.813649029e+00 3.88 -5.265380104e-01 -1.393379176e+00 -1.762581700e+00 3.90 -4.441500014e-01 -1.356846674e+00 -1.716650016e+00 3.92 -3.707121330e-01 -1.323795759e+00 -1.675030112e+00 3.94 -3.063821774e-01 -1.292824722e+00 -1.636493264e+00 3.96 -2.515665058e-01 -1.262518813e+00 -1.599514808e+00 3.98 -2.062531269e-01 -1.231449334e+00 -1.562410707e+00 4.00 -1.701235046e-01 -1.198168041e+00 -1.523431937e+00 4.02 -1.427564810e-01 -1.161197442e+00 -1.480862029e+00 4.04 -1.233811595e-01 -1.119014553e+00 -1.433100312e+00 4.06 -1.107326602e-01 -1.070109006e+00 -1.378726010e+00 4.08 -1.035904273e-01 -1.013236642e+00 -1.317019886e+00 4.10 -1.006971508e-01 -9.488194312e-01 -1.249301538e+00 4.12 -1.007855287e-01 -8.781900833e-01 -1.177197465e+00 4.14 -1.025639582e-01 -8.028740523e-01 -1.102143354e+00 4.16 -1.046973356e-01 -7.246218436e-01 -1.025344649e+00 4.18 -1.058063241e-01 -6.453003531e-01 -9.478069216e-01 4.20 -1.044444686e-01 -5.668063426e-01 -8.704327652e-01 4.22 -9.894118877e-02 -4.909656813e-01 -7.941336101e-01 4.24 -8.904732540e-02 -4.194431508e-01 -7.199267227e-01 4.26 -7.533987622e-02 -3.536876569e-01 -6.492728311e-01 4.28 -5.842426829e-02 -2.948111660e-01 -5.840545286e-01 4.30 -3.891081191e-02 -2.431088994e-01 -5.254176124e-01 4.32 -1.740368786e-02 -1.981314196e-01 -4.732394965e-01 4.34 5.487188371e-03 -1.594486443e-01 -4.272281849e-01 4.36 2.915186229e-02 -1.268871645e-01 -3.870396664e-01 4.38 5.290515318e-02 -1.002500056e-01 -3.523201227e-01 4.40 7.568449588e-02 -7.918904451e-02 -3.230831269e-01 4.42 9.679441416e-02 -6.331315009e-02 -2.992264446e-01 4.44 1.164343587e-01 -5.226539864e-02 -2.801771749e-01 4.46 1.348980172e-01 -4.572798169e-02 -2.653519112e-01 4.48 1.524603401e-01 -4.327068686e-02 -2.541841332e-01 4.50 1.693654699e-01 -4.446473962e-02 -2.461188192e-01 4.52 1.857436355e-01 -4.873153282e-02 -2.404781212e-01 4.54 2.016418813e-01 -5.534436636e-02 -2.364965119e-01 4.56 2.170405975e-01 -6.351685483e-02 -2.334037435e-01 4.58 2.318071138e-01 -7.239415002e-02 -2.304217693e-01 4.60 2.457514510e-01 -8.106004072e-02 -2.267654003e-01 4.62 2.585614612e-01 -8.855471191e-02 -2.216455779e-01 4.64 2.698969221e-01 -9.391147732e-02 -2.142727750e-01 4.66 2.794812037e-01 -9.633171177e-02 -2.038589095e-01 4.68 2.871124178e-01 -9.509942166e-02 -1.896162480e-01 4.70 2.926666880e-01 -8.946919692e-02 -1.707588240e-01 4.72 2.961081224e-01 -7.885022713e-02 -1.467587550e-01 4.74 2.976008390e-01 -6.345442356e-02 -1.182098086e-01 4.76 2.974709999e-01 -4.375137957e-02 -8.605481485e-02 4.78 2.960807847e-01 -2.028042792e-02 -5.129391948e-02 4.80 2.937857077e-01 6.323908272e-03 -1.497913219e-02 4.82 2.908816656e-01 3.531770939e-02 2.180800047e-02 4.84 2.876406192e-01 6.578299623e-02 5.799266534e-02 4.86 2.842958431e-01 9.665570125e-02 9.255422275e-02 4.88 2.810113881e-01 1.268555774e-01 1.245757473e-01 4.90 2.778437973e-01 1.553417909e-01 1.532891173e-01 4.92 2.747006936e-01 1.811615403e-01 1.781102055e-01 4.94 2.714010969e-01 2.036645636e-01 1.988788683e-01 4.96 2.677376019e-01 2.225902408e-01 2.159440614e-01 4.98 2.635147719e-01 2.377132884e-01 2.297012070e-01 5.00 2.585866642e-01 2.488121178e-01 2.405332899e-01 5.02 2.529058779e-01 2.557076928e-01 2.488016295e-01 5.04 2.465469447e-01 2.584138626e-01 2.548380531e-01 5.06 2.397078646e-01 2.571977283e-01 2.589391702e-01 5.08 2.319138865e-01 2.525411479e-01 2.613620250e-01 5.10 2.223843454e-01 2.450783237e-01 2.623215160e-01 5.12 2.107890791e-01 2.355227803e-01 2.619885774e-01 5.14 1.968135938e-01 2.246002512e-01 2.604932973e-01 5.16 1.802176950e-01 2.130649267e-01 2.579711134e-01 5.18 1.609175507e-01 2.016522199e-01 2.545669852e-01 5.20 1.392051258e-01 1.909299565e-01 2.504203384e-01 5.22 1.156485905e-01 1.810395512e-01 2.456749960e-01 5.24 9.099783899e-02 1.719743725e-01 2.404874416e-01 5.26 6.611637027e-02 1.637225542e-01 2.350310295e-01 5.28 4.190855019e-02 1.562876743e-01 2.294965401e-01 5.30 1.925519227e-02 1.496926706e-01 2.240905392e-01 5.32 -1.032677403e-03 1.439751143e-01 2.190317449e-01 5.34 -1.823469909e-02 1.391773332e-01 2.145458950e-01 5.36 -3.174305618e-02 1.353015462e-01 2.108271228e-01 5.38 -4.151851832e-02 1.322039299e-01 2.078980490e-01 5.40 -4.805684961e-02 1.298407667e-01 2.057192620e-01 5.42 -5.186669888e-02 1.281712988e-01 2.042448452e-01 5.44 -5.344371057e-02 1.271513752e-01 2.034254221e-01 5.46 -5.327810374e-02 1.267370001e-01 2.032110765e-01 5.48 -5.186042548e-02 1.268819028e-01 2.035501830e-01 5.50 -4.968328710e-02 1.275359665e-01 2.043890976e-01 5.52 -4.724001910e-02 1.286427763e-01 2.056700938e-01 5.54 -4.502641119e-02 1.301360318e-01 2.073270899e-01 5.56 -4.307189453e-02 1.319363602e-01 2.092814613e-01 5.58 -4.094048239e-02 1.339386198e-01 2.114238450e-01 5.60 -3.866156572e-02 1.360022783e-01 2.135984301e-01 5.62 -3.627335308e-02 1.379719708e-01 2.156288894e-01 5.64 -3.381404893e-02 1.396805073e-01 2.173202147e-01 5.66 -3.132184885e-02 1.409503430e-01 2.184584668e-01 5.68 -2.883494404e-02 1.415956581e-01 2.188114207e-01 5.70 -2.639151644e-02 1.414242377e-01 2.181290006e-01 5.72 -2.402972156e-02 1.402406177e-01 2.161457287e-01 5.74 -2.178771737e-02 1.378486831e-01 2.125826806e-01 5.76 -1.970364055e-02 1.340559678e-01 2.071522590e-01 5.78 -1.781472157e-02 1.286840855e-01 1.995720329e-01 5.80 -1.614285496e-02 1.217003664e-01 1.897499057e-01 5.82 -1.469676149e-02 1.132383868e-01 1.778208258e-01 5.84 -1.348473424e-02 1.035047496e-01 1.640253704e-01 5.86 -1.251501943e-02 9.276270519e-02 1.486935079e-01 5.88 -1.179592051e-02 8.131503542e-02 1.322258447e-01 5.90 -1.133572081e-02 6.948571722e-02 1.150711680e-01 5.92 -1.114274103e-02 5.760206257e-02 9.770228421e-02 5.94 -1.122530410e-02 4.598020351e-02 8.059405088e-02 5.96 -1.159180831e-02 3.491497494e-02 6.420519267e-02 5.98 -1.225068225e-02 2.467590466e-02 4.896681054e-02 6.00 -1.320146321e-02 1.547891402e-02 3.523308912e-02