# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = CW3 # 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 1.229297114e+04 nan nan 0.84 9.941005962e+03 nan nan 0.86 8.064709202e+03 nan nan 0.88 6.554631449e+03 nan nan 0.90 5.358529347e+03 1.163266266e+04 nan 0.92 4.404807262e+03 9.606096227e+03 1.226438783e+04 0.94 3.632096529e+03 7.955811534e+03 1.014006034e+04 0.96 3.007797563e+03 6.589294403e+03 8.414535865e+03 0.98 2.499311666e+03 5.456642818e+03 7.009361010e+03 1.00 2.081526731e+03 4.542969775e+03 5.869129588e+03 1.02 1.731471916e+03 3.811366813e+03 4.945917160e+03 1.04 1.436523006e+03 3.211484242e+03 4.183016322e+03 1.06 1.194967640e+03 2.703760912e+03 3.548730910e+03 1.08 9.996999113e+02 2.280772627e+03 3.019317441e+03 1.10 8.373957528e+02 1.922708814e+03 2.563761112e+03 1.12 7.042006017e+02 1.621798224e+03 2.167601642e+03 1.14 5.955304765e+02 1.370921985e+03 1.827485290e+03 1.16 5.038705381e+02 1.159881794e+03 1.539235541e+03 1.18 4.262309783e+02 9.820064338e+02 1.292451879e+03 1.20 3.608703902e+02 8.303294214e+02 1.083708391e+03 1.22 3.062262853e+02 7.026543773e+02 9.108754516e+02 1.24 2.585804611e+02 5.945829705e+02 7.701615099e+02 1.26 2.169609862e+02 5.039812029e+02 6.517271837e+02 1.28 1.812839670e+02 4.299480075e+02 5.528246117e+02 1.30 1.510438661e+02 3.701099951e+02 4.706160402e+02 1.32 1.255545655e+02 3.188661638e+02 4.008241657e+02 1.34 1.040063226e+02 2.737193878e+02 3.422450205e+02 1.36 8.611433900e+01 2.346514246e+02 2.931056781e+02 1.38 7.153377499e+01 2.009128070e+02 2.518099175e+02 1.40 5.982248798e+01 1.717311459e+02 2.173096627e+02 1.42 5.052261199e+01 1.467038875e+02 1.881125402e+02 1.44 4.328594749e+01 1.255276744e+02 1.628526972e+02 1.46 3.758279427e+01 1.078177405e+02 1.413171748e+02 1.48 3.292880070e+01 9.312210078e+01 1.231406418e+02 1.50 2.916363591e+01 8.076126283e+01 1.070736232e+02 1.52 2.612525334e+01 7.015660898e+01 9.259826106e+01 1.54 2.372414950e+01 6.103954443e+01 7.979427353e+01 1.56 2.186465101e+01 5.318517529e+01 6.868589752e+01 1.58 2.044163506e+01 4.631844909e+01 5.921796531e+01 1.60 1.928231044e+01 4.008232524e+01 5.120225070e+01 1.62 1.831668474e+01 3.444805067e+01 4.452339517e+01 1.64 1.743384307e+01 2.943902209e+01 3.905958583e+01 1.66 1.650959120e+01 2.506530670e+01 3.468478545e+01 1.68 1.553419605e+01 2.132234177e+01 3.128719961e+01 1.70 1.451056973e+01 1.819241155e+01 2.848819589e+01 1.72 1.341221462e+01 1.564787066e+01 2.600281163e+01 1.74 1.224360536e+01 1.359287264e+01 2.377791477e+01 1.76 1.102828699e+01 1.193983250e+01 2.170667088e+01 1.78 9.788523406e+00 1.061811624e+01 1.973277184e+01 1.80 8.543688068e+00 9.495345892e+00 1.785243279e+01 1.82 7.310069023e+00 8.526275801e+00 1.606191345e+01 1.84 6.101680142e+00 7.668301685e+00 1.431016020e+01 1.86 4.931562882e+00 6.881895059e+00 1.260436130e+01 1.88 3.813049148e+00 6.134799980e+00 1.096962108e+01 1.90 2.759347212e+00 5.405268168e+00 9.426146538e+00 1.92 1.770001712e+00 4.683663941e+00 7.987345971e+00 1.94 8.550862615e-01 3.963563070e+00 6.659400762e+00 1.96 2.430526703e-02 3.234814089e+00 5.442072188e+00 1.98 -7.163479660e-01 2.502316701e+00 4.330399127e+00 2.00 -1.369967795e+00 1.787412885e+00 3.306016972e+00 2.02 -1.953424602e+00 1.110313211e+00 2.337013078e+00 2.04 -2.473774616e+00 4.816247879e-01 1.426575007e+00 2.06 -2.938068322e+00 -1.204476808e-01 5.760823802e-01 2.08 -3.352674607e+00 -7.000382391e-01 -2.156743157e-01 2.10 -3.722474408e+00 -1.254397001e+00 -9.509013363e-01 2.12 -4.050876161e+00 -1.781385413e+00 -1.631480217e+00 2.14 -4.340483928e+00 -2.279273282e+00 -2.258099136e+00 2.16 -4.594428263e+00 -2.746589364e+00 -2.829900419e+00 2.18 -4.822777394e+00 -3.182017759e+00 -3.344603039e+00 2.20 -5.029123167e+00 -3.584313173e+00 -3.798983787e+00 2.22 -5.214673552e+00 -3.952207294e+00 -4.189560691e+00 2.24 -5.383777817e+00 -4.287348391e+00 -4.518066089e+00 2.26 -5.539934505e+00 -4.592084642e+00 -4.797574725e+00 2.28 -5.684525782e+00 -4.865591858e+00 -5.045532575e+00 2.30 -5.819587585e+00 -5.106887848e+00 -5.267168980e+00 2.32 -5.947059513e+00 -5.314816678e+00 -5.466889831e+00 2.34 -6.067809609e+00 -5.497908628e+00 -5.648295339e+00 2.36 -6.180658474e+00 -5.665896487e+00 -5.814260293e+00 2.38 -6.281778566e+00 -5.821322206e+00 -5.968502538e+00 2.40 -6.368405218e+00 -5.966595020e+00 -6.112226890e+00 2.42 -6.439108852e+00 -6.103705346e+00 -6.245323392e+00 2.44 -6.492397551e+00 -6.234027182e+00 -6.367326293e+00 2.46 -6.527131398e+00 -6.358231331e+00 -6.477573824e+00 2.48 -6.542575783e+00 -6.476309488e+00 -6.575269490e+00 2.50 -6.538433847e+00 -6.587688958e+00 -6.659444269e+00 2.52 -6.514859316e+00 -6.691403062e+00 -6.728842295e+00 2.54 -6.472451068e+00 -6.786275660e+00 -6.781769716e+00 2.56 -6.412230795e+00 -6.871080258e+00 -6.815954843e+00 2.58 -6.335605036e+00 -6.944643871e+00 -6.832759390e+00 2.60 -6.244312852e+00 -7.005880638e+00 -6.840192591e+00 2.62 -6.140360627e+00 -7.053756926e+00 -6.839880841e+00 2.64 -6.025945826e+00 -7.087204891e+00 -6.833316234e+00 2.66 -5.903372121e+00 -7.105012464e+00 -6.822007365e+00 2.68 -5.774959005e+00 -7.105722567e+00 -6.807391029e+00 2.70 -5.642949696e+00 -7.087572728e+00 -6.790748593e+00 2.72 -5.509421779e+00 -7.048501574e+00 -6.773134069e+00 2.74 -5.376205379e+00 -6.992237122e+00 -6.755319512e+00 2.76 -5.244813689e+00 -6.924178815e+00 -6.737761489e+00 2.78 -5.116390291e+00 -6.845423418e+00 -6.720590206e+00 2.80 -4.991676879e+00 -6.757188058e+00 -6.703620817e+00 2.82 -4.871003755e+00 -6.660773824e+00 -6.686384475e+00 2.84 -4.754303971e+00 -6.557528113e+00 -6.668175190e+00 2.86 -4.641150242e+00 -6.448807171e+00 -6.648107608e+00 2.88 -4.530812107e+00 -6.335940057e+00 -6.625180420e+00 2.90 -4.422329234e+00 -6.220195057e+00 -6.598340348e+00 2.92 -4.314595605e+00 -6.102749351e+00 -6.566542332e+00 2.94 -4.206448534e+00 -5.984662565e+00 -6.528802618e+00 2.96 -4.096756269e+00 -5.866854692e+00 -6.484242683e+00 2.98 -3.984498228e+00 -5.750088736e+00 -6.432123158e+00 3.00 -3.868832771e+00 -5.634958378e+00 -6.371868003e+00 3.02 -3.749148622e+00 -5.521880854e+00 -6.303079992e+00 3.04 -3.625097556e+00 -5.411095199e+00 -6.225549030e+00 3.06 -3.496607605e+00 -5.302665930e+00 -6.139254926e+00 3.08 -3.363877590e+00 -5.196492153e+00 -6.044366090e+00 3.10 -3.227355163e+00 -5.092321951e+00 -5.941235199e+00 3.12 -3.087701624e+00 -4.989771775e+00 -5.830392398e+00 3.14 -2.945747434e+00 -4.888350366e+00 -5.712536099e+00 3.16 -2.802442620e+00 -4.787486522e+00 -5.590473634e+00 3.18 -2.658806142e+00 -4.686559831e+00 -5.466967667e+00 3.20 -2.515877814e+00 -4.584933256e+00 -5.342565691e+00 3.22 -2.374675652e+00 -4.481986289e+00 -5.217728322e+00 3.24 -2.236160675e+00 -4.377147278e+00 -5.092823656e+00 3.26 -2.101210257e+00 -4.269923449e+00 -4.968125552e+00 3.28 -1.970600299e+00 -4.159927224e+00 -4.843815849e+00 3.30 -1.844995758e+00 -4.046897527e+00 -4.719990107e+00 3.32 -1.724948540e+00 -3.930715061e+00 -4.596666337e+00 3.34 -1.610901398e+00 -3.811410796e+00 -4.473796117e+00 3.36 -1.503196363e+00 -3.689167358e+00 -4.351277457e+00 3.38 -1.402086234e+00 -3.564089927e+00 -4.228968744e+00 3.40 -1.307747800e+00 -3.436075583e+00 -4.106703155e+00 3.42 -1.220295727e+00 -3.305550161e+00 -3.984302955e+00 3.44 -1.139796285e+00 -3.173038590e+00 -3.861593144e+00 3.46 -1.066280390e+00 -3.039126945e+00 -3.738414032e+00 3.48 -9.996640661e-01 -2.904440958e+00 -3.614632370e+00 3.50 -9.380560585e-01 -2.769624717e+00 -3.490150771e+00 3.52 -8.806916282e-01 -2.635320648e+00 -3.364915245e+00 3.54 -8.275462509e-01 -2.502151737e+00 -3.238920735e+00 3.56 -7.785928254e-01 -2.370706663e+00 -3.112214663e+00 3.58 -7.338057003e-01 -2.241528284e+00 -2.984898507e+00 3.60 -6.931649441e-01 -2.115105636e+00 -2.857127559e+00 3.62 -6.566608979e-01 -1.991869395e+00 -2.729109006e+00 3.64 -6.234044816e-01 -1.872190538e+00 -2.601098561e+00 3.66 -5.908225423e-01 -1.756381815e+00 -2.473395874e+00 3.68 -5.587994293e-01 -1.644701513e+00 -2.346338982e+00 3.70 -5.273869454e-01 -1.537358990e+00 -2.220298062e+00 3.72 -4.966366469e-01 -1.434521405e+00 -2.095668735e+00 3.74 -4.665993796e-01 -1.336321158e+00 -1.972865172e+00 3.76 -4.373247650e-01 -1.242863564e+00 -1.852313216e+00 3.78 -4.088606507e-01 -1.154234416e+00 -1.734443700e+00 3.80 -3.812525418e-01 -1.070507143e+00 -1.619686123e+00 3.82 -3.545430284e-01 -9.917493645e-01 -1.508462800e+00 3.84 -3.287712292e-01 -9.180287298e-01 -1.401183556e+00 3.86 -3.039722677e-01 -8.490012598e-01 -1.298241023e+00 3.88 -2.801767979e-01 -7.835652049e-01 -1.200006546e+00 3.90 -2.574105963e-01 -7.213584250e-01 -1.106154607e+00 3.92 -2.356942307e-01 -6.615160777e-01 -1.015387290e+00 3.94 -2.150428189e-01 -6.041415815e-01 -9.279541108e-01 3.96 -1.954658829e-01 -5.493671121e-01 -8.441492268e-01 3.98 -1.769673042e-01 -4.973045403e-01 -7.642302325e-01 4.00 -1.595453798e-01 -4.480426864e-01 -6.884119352e-01 4.02 -1.431929792e-01 -4.016454587e-01 -6.168619920e-01 4.04 -1.278977954e-01 -3.581509093e-01 -5.496984765e-01 4.06 -1.136426838e-01 -3.175711961e-01 -4.869893392e-01 4.08 -1.004060795e-01 -2.798933940e-01 -4.287536369e-01 4.10 -8.816248111e-02 -2.450810667e-01 -3.749643323e-01 4.12 -7.688298972e-02 -2.130764794e-01 -3.255524124e-01 4.14 -6.653588924e-02 -1.838033189e-01 -2.804120355e-01 4.16 -5.708725542e-02 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