# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Xu-Y-Wang-G-Qian-P-Su-Y--Ni-Pd # implementation = 2022--Xu-Y--Ni-Pd--LAMMPS--ipr1 # composition = NiPd3 # 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 nan nan nan 1.02 nan nan nan 1.04 8.967349487e+02 nan nan 1.06 8.331391216e+02 nan nan 1.08 7.745157219e+02 nan nan 1.10 7.204361459e+02 nan nan 1.12 6.704762436e+02 nan nan 1.14 6.242407173e+02 nan nan 1.16 5.813444019e+02 8.254535280e+02 9.170760482e+02 1.18 5.414370305e+02 7.726256617e+02 8.592091947e+02 1.20 5.042300988e+02 7.233401599e+02 8.053589997e+02 1.22 4.694668375e+02 6.772697063e+02 7.551563100e+02 1.24 4.369061480e+02 6.340849108e+02 7.082956658e+02 1.26 4.063327360e+02 5.935582103e+02 6.645009604e+02 1.28 3.775781432e+02 5.554929191e+02 6.235040222e+02 1.30 3.505223653e+02 5.197101907e+02 5.850613071e+02 1.32 3.250734002e+02 4.860759453e+02 5.489659458e+02 1.34 3.011430486e+02 4.544668203e+02 5.150150607e+02 1.36 2.786486575e+02 4.247502284e+02 4.830163198e+02 1.38 2.575128535e+02 3.967893457e+02 4.528238388e+02 1.40 2.376677615e+02 3.704564497e+02 4.243111087e+02 1.42 2.190652274e+02 3.456426795e+02 3.973552936e+02 1.44 2.016581181e+02 3.222570417e+02 3.718689112e+02 1.46 1.853891946e+02 3.002174114e+02 3.477850699e+02 1.48 1.702024267e+02 2.794460507e+02 3.250327203e+02 1.50 1.560508812e+02 2.598666273e+02 3.035426179e+02 1.52 1.428956086e+02 2.414170828e+02 2.832565273e+02 1.54 1.307030477e+02 2.240511353e+02 2.641203322e+02 1.56 1.194346432e+02 2.077285127e+02 2.460795129e+02 1.58 1.087511792e+02 1.924092578e+02 2.290771167e+02 1.60 9.805879268e+01 1.780477713e+02 2.130606420e+02 1.62 8.805158437e+01 1.645919596e+02 1.979841617e+02 1.64 7.864521788e+01 1.519979585e+02 1.838084768e+02 1.66 6.992422253e+01 1.402365064e+02 1.704925090e+02 1.68 6.193821224e+01 1.292820596e+02 1.579903598e+02 1.70 5.465913235e+01 1.191057039e+02 1.462554284e+02 1.72 4.805759937e+01 1.093940557e+02 1.352450423e+02 1.74 4.210657090e+01 9.985908150e+01 1.249280199e+02 1.76 3.677535332e+01 9.069092824e+01 1.152839060e+02 1.78 3.202390690e+01 8.200063222e+01 1.057956389e+02 1.80 2.780333975e+01 7.379479668e+01 9.640123574e+01 1.82 2.405614682e+01 6.615983653e+01 8.752206186e+01 1.84 2.072508648e+01 5.908891930e+01 7.901774130e+01 1.86 1.776368036e+01 5.257156604e+01 7.106152765e+01 1.88 1.513388502e+01 4.659313375e+01 6.365215944e+01 1.90 1.279988650e+01 4.113307457e+01 5.678672343e+01 1.92 1.072484434e+01 3.616423572e+01 5.045629028e+01 1.94 8.876926203e+00 3.165496837e+01 4.464396791e+01 1.96 7.230797470e+00 2.757330244e+01 3.932958541e+01 1.98 5.764108001e+00 2.389008008e+01 3.449157386e+01 2.00 4.457809789e+00 2.057774045e+01 3.010453825e+01 2.02 3.296045860e+00 1.760631836e+01 2.613835526e+01 2.04 2.265754070e+00 1.494121509e+01 2.255905266e+01 2.06 1.355621085e+00 1.255145819e+01 1.933559094e+01 2.08 5.556719846e-01 1.041268070e+01 1.644080570e+01 2.10 -1.431395842e-01 8.504837843e+00 1.384908458e+01 2.12 -7.497868849e-01 6.810022875e+00 1.153593586e+01 2.14 -1.273622843e+00 5.310626752e+00 9.478953535e+00 2.16 -1.724244883e+00 3.989531392e+00 7.658098999e+00 2.18 -2.110235562e+00 2.830438602e+00 6.054752228e+00 2.20 -2.438341511e+00 1.817392148e+00 4.649846103e+00 2.22 -2.714397499e+00 9.349509490e-01 3.423650612e+00 2.24 -2.944481382e+00 1.692301342e-01 2.357386368e+00 2.26 -3.135115191e+00 -4.913289215e-01 1.433775100e+00 2.28 -3.291787401e+00 -1.056500299e+00 6.361855719e-01 2.30 -3.419522855e+00 -1.535714224e+00 -5.216333704e-02 2.32 -3.523010457e+00 -1.939731893e+00 -6.479624792e-01 2.34 -3.606118488e+00 -2.281159741e+00 -1.166645014e+00 2.36 -3.671418861e+00 -2.572536330e+00 -1.620479094e+00 2.38 -3.720755440e+00 -2.822986625e+00 -2.016452856e+00 2.40 -3.755965463e+00 -3.038876211e+00 -2.359600143e+00 2.42 -3.778764366e+00 -3.224605484e+00 -2.654706268e+00 2.44 -3.790768222e+00 -3.383246683e+00 -2.906532788e+00 2.46 -3.793363980e+00 -3.517019531e+00 -3.119564980e+00 2.48 -3.787504727e+00 -3.627708207e+00 -3.298550034e+00 2.50 -3.773663415e+00 -3.717173800e+00 -3.448733897e+00 2.52 -3.752177865e+00 -3.787486046e+00 -3.575322071e+00 2.54 -3.723578983e+00 -3.841072305e+00 -3.682121685e+00 2.56 -3.688512536e+00 -3.880417259e+00 -3.771008963e+00 2.58 -3.647637522e+00 -3.907804780e+00 -3.843401925e+00 2.60 -3.601813459e+00 -3.925116887e+00 -3.900516022e+00 2.62 -3.552187661e+00 -3.933844370e+00 -3.943457518e+00 2.64 -3.500073792e+00 -3.935123733e+00 -3.973219051e+00 2.66 -3.446576896e+00 -3.929725554e+00 -3.990793779e+00 2.68 -3.392191820e+00 -3.918091153e+00 -3.997560608e+00 2.70 -3.336722585e+00 -3.900544771e+00 -3.995331497e+00 2.72 -3.279587895e+00 -3.877299351e+00 -3.986069964e+00 2.74 -3.220252121e+00 -3.848588970e+00 -3.971417221e+00 2.76 -3.158499779e+00 -3.814882405e+00 -3.952362708e+00 2.78 -3.094554647e+00 -3.776827746e+00 -3.929234143e+00 2.80 -3.029090205e+00 -3.735072806e+00 -3.901942690e+00 2.82 -2.962859344e+00 -3.690271292e+00 -3.870309525e+00 2.84 -2.896362255e+00 -3.643092847e+00 -3.834328432e+00 2.86 -2.829878982e+00 -3.594140219e+00 -3.794262767e+00 2.88 -2.763542730e+00 -3.543788328e+00 -3.750528269e+00 2.90 -2.697420241e+00 -3.492054271e+00 -3.703620537e+00 2.92 -2.631648117e+00 -3.438639377e+00 -3.654182888e+00 2.94 -2.566542124e+00 -3.383148412e+00 -3.603026447e+00 2.96 -2.502618639e+00 -3.325331833e+00 -3.551004433e+00 2.98 -2.440414705e+00 -3.265229113e+00 -3.498726973e+00 3.00 -2.380190039e+00 -3.203192712e+00 -3.446298255e+00 3.02 -2.321854534e+00 -3.139778551e+00 -3.393319221e+00 3.04 -2.265060441e+00 -3.075507855e+00 -3.339176581e+00 3.06 -2.209351911e+00 -3.010687297e+00 -3.283400784e+00 3.08 -2.154340089e+00 -2.945428535e+00 -3.225870257e+00 3.10 -2.099842664e+00 -2.879769058e+00 -3.166852705e+00 3.12 -2.045900500e+00 -2.813796430e+00 -3.106874162e+00 3.14 -1.992651403e+00 -2.747800670e+00 -3.046414703e+00 3.16 -1.940246371e+00 -2.682299085e+00 -2.985737123e+00 3.18 -1.888794396e+00 -2.617938394e+00 -2.924884824e+00 3.20 -1.838321168e+00 -2.555335085e+00 -2.863866869e+00 3.22 -1.788750325e+00 -2.494889599e+00 -2.802718911e+00 3.24 -1.739976750e+00 -2.436692564e+00 -2.741537882e+00 3.26 -1.691944471e+00 -2.380544282e+00 -2.680524295e+00 3.28 -1.644691482e+00 -2.326049472e+00 -2.620007767e+00 3.30 -1.598375914e+00 -2.272776115e+00 -2.560418679e+00 3.32 -1.553261694e+00 -2.220360154e+00 -2.502180554e+00 3.34 -1.509660084e+00 -2.168576469e+00 -2.445553466e+00 3.36 -1.467849943e+00 -2.117275241e+00 -2.390510669e+00 3.38 -1.428007847e+00 -2.066337133e+00 -2.336725420e+00 3.40 -1.390169028e+00 -2.015741759e+00 -2.283705318e+00 3.42 -1.354228485e+00 -1.965634437e+00 -2.230978536e+00 3.44 -1.319986270e+00 -1.916343548e+00 -2.178259540e+00 3.46 -1.287238208e+00 -1.868321952e+00 -2.125571219e+00 3.48 -1.255867302e+00 -1.822011274e+00 -2.073263963e+00 3.50 -1.225873151e+00 -1.777670440e+00 -2.021858059e+00 3.52 -1.197383407e+00 -1.735323142e+00 -1.971881285e+00 3.54 -1.170617782e+00 -1.694805690e+00 -1.923739384e+00 3.56 -1.145759472e+00 -1.655859237e+00 -1.877632461e+00 3.58 -1.122795837e+00 -1.618212038e+00 -1.833530058e+00 3.60 -1.101473264e+00 -1.581647887e+00 -1.791205539e+00 3.62 -1.081351611e+00 -1.546068598e+00 -1.750332197e+00 3.64 -1.061915252e+00 -1.511479053e+00 -1.710559270e+00 3.66 -1.042691740e+00 -1.477898453e+00 -1.671571652e+00 3.68 -1.023346365e+00 -1.445345461e+00 -1.633152261e+00 3.70 -1.003746822e+00 -1.413838134e+00 -1.595198862e+00 3.72 -9.839590087e-01 -1.383393429e+00 -1.557654368e+00 3.74 -9.641328496e-01 -1.354027100e+00 -1.520508538e+00 3.76 -9.444409322e-01 -1.325756919e+00 -1.483830321e+00 3.78 -9.250467595e-01 -1.298601325e+00 -1.447794989e+00 3.80 -9.060751190e-01 -1.272572630e+00 -1.412685825e+00 3.82 -8.875772796e-01 -1.247666502e+00 -1.378853543e+00 3.84 -8.695349283e-01 -1.223847753e+00 -1.346637651e+00 3.86 -8.519171583e-01 -1.201034195e+00 -1.316281239e+00 3.88 -8.346957336e-01 -1.179082523e+00 -1.287879177e+00 3.90 -8.178446459e-01 -1.157782515e+00 -1.261381420e+00 3.92 -8.013398468e-01 -1.136865730e+00 -1.236628263e+00 3.94 -7.851590159e-01 -1.116033388e+00 -1.213391032e+00 3.96 -7.692813217e-01 -1.095006516e+00 -1.191407437e+00 3.98 -7.536872786e-01 -1.073587334e+00 -1.170412861e+00 4.00 -7.383585646e-01 -1.051712307e+00 -1.150176016e+00 4.02 -7.232779148e-01 -1.029476098e+00 -1.130494565e+00 4.04 -7.084290079e-01 -1.007112996e+00 -1.111153529e+00 4.06 -6.937963896e-01 -9.849380596e-01 -1.091943572e+00 4.08 -6.793653969e-01 -9.632680770e-01 -1.072692474e+00 4.10 -6.651221367e-01 -9.423502652e-01 -1.053290196e+00 4.12 -6.510534357e-01 -9.223177510e-01 -1.033700538e+00 4.14 -6.371468587e-01 -9.031791799e-01 -1.013957518e+00 4.16 -6.233907183e-01 -8.848506847e-01 -9.941498290e-01 4.18 -6.097741253e-01 -8.671922946e-01 -9.743994691e-01 4.20 -5.962870639e-01 -8.500494411e-01 -9.548399623e-01 4.22 -5.829205032e-01 -8.332952651e-01 -9.355966075e-01 4.24 -5.696665520e-01 -8.168546194e-01 -9.167687289e-01 4.26 -5.565186689e-01 -8.007000179e-01 -8.984087859e-01 4.28 -5.434718587e-01 -7.848134407e-01 -8.805110814e-01 4.30 -5.305259777e-01 -7.691780751e-01 -8.630503927e-01 4.32 -5.176846060e-01 -7.537781694e-01 -8.460022417e-01 4.34 -5.049508428e-01 -7.385989563e-01 -8.293430397e-01 4.36 -4.923268660e-01 -7.236265829e-01 -8.130496283e-01 4.38 -4.798141637e-01 -7.088480766e-01 -7.970988613e-01 4.40 -4.674136788e-01 -6.942513473e-01 -7.814672367e-01 4.42 -4.551259452e-01 -6.798252061e-01 -7.661305227e-01 4.44 -4.429512323e-01 -6.655594443e-01 -7.510635037e-01 4.46 -4.308896511e-01 -6.514449751e-01 -7.362398502e-01 4.48 -4.189412868e-01 -6.374740183e-01 -7.216322210e-01 4.50 -4.071063100e-01 -6.236403964e-01 -7.072128310e-01 4.52 -3.953850850e-01 -6.099400572e-01 -6.929543433e-01 4.54 -3.837782726e-01 -5.963736355e-01 -6.788309684e-01 4.56 -3.722869368e-01 -5.829450650e-01 -6.648212907e-01 4.58 -3.609126402e-01 -5.696584860e-01 -6.509123737e-01 4.60 -3.496575351e-01 -5.565182872e-01 -6.371044693e-01 4.62 -3.385244555e-01 -5.435291828e-01 -6.234149097e-01 4.64 -3.275169907e-01 -5.306962681e-01 -6.098792042e-01 4.66 -3.166395663e-01 -5.180250666e-01 -5.965475183e-01 4.68 -3.058974983e-01 -5.055215441e-01 -5.834761241e-01 4.70 -2.952970384e-01 -4.931922124e-01 -5.707157274e-01 4.72 -2.848454112e-01 -4.810453784e-01 -5.583005338e-01 4.74 -2.745508093e-01 -4.690903917e-01 -5.462416986e-01 4.76 -2.644223810e-01 -4.573359001e-01 -5.345266096e-01 4.78 -2.544701785e-01 -4.457893812e-01 -5.231247621e-01 4.80 -2.447050665e-01 -4.344570529e-01 -5.119957093e-01 4.82 -2.351385982e-01 -4.233436959e-01 -5.010949957e-01 4.84 -2.257828453e-01 -4.124524710e-01 -4.903780266e-01 4.86 -2.166501708e-01 -4.017847152e-01 -4.798060937e-01 4.88 -2.077529676e-01 -3.913397689e-01 -4.693518245e-01 4.90 -1.991033309e-01 -3.811147921e-01 -4.590039745e-01 4.92 -1.907126887e-01 -3.711046362e-01 -4.487607782e-01 4.94 -1.825913835e-01 -3.613017305e-01 -4.386209659e-01 4.96 -1.747482051e-01 -3.516960361e-01 -4.285830804e-01 4.98 -1.671898944e-01 -3.422751184e-01 -4.186455804e-01 5.00 -1.599206020e-01 -3.330242841e-01 -4.088068592e-01 5.02 -1.529413420e-01 -3.239269547e-01 -3.990653485e-01 5.04 -1.462494178e-01 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