# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe # implementation = 2018--Jeong-G-U--Pd-Fe--LAMMPS--ipr1 # composition = FePd3 # 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 1.063927788e+03 nan nan 0.86 9.847553881e+02 nan nan 0.88 9.112819732e+02 nan nan 0.90 8.431051192e+02 nan nan 0.92 7.798504625e+02 7.676450213e+02 nan 0.94 7.211697597e+02 7.163574512e+02 1.093582140e+03 0.96 6.667390807e+02 6.683320568e+02 1.021906683e+03 0.98 6.162571268e+02 6.233678868e+02 9.547144523e+02 1.00 5.694436636e+02 5.812760888e+02 8.917344008e+02 1.02 5.260380623e+02 5.418791916e+02 8.327114099e+02 1.04 4.857979415e+02 5.050104310e+02 7.774053769e+02 1.06 4.484979018e+02 4.705131139e+02 7.255903534e+02 1.08 4.139283486e+02 4.382400211e+02 6.770537312e+02 1.10 3.818943951e+02 4.080528436e+02 6.315954751e+02 1.12 3.522148413e+02 3.798216538e+02 5.890273977e+02 1.14 3.247212234e+02 3.534244065e+02 5.491724759e+02 1.16 2.992569287e+02 3.287464693e+02 5.118642056e+02 1.18 2.756763713e+02 3.056801819e+02 4.769459931e+02 1.20 2.538442251e+02 2.841244393e+02 4.442705801e+02 1.22 2.336347095e+02 2.639843014e+02 4.136995027e+02 1.24 2.149309243e+02 2.451706248e+02 3.851025793e+02 1.26 1.976242311e+02 2.275997157e+02 3.583574294e+02 1.28 1.816136764e+02 2.111930044e+02 3.333490181e+02 1.30 1.668054560e+02 1.958767385e+02 3.099692275e+02 1.32 1.531124149e+02 1.815816937e+02 2.881164524e+02 1.34 1.404535832e+02 1.682429024e+02 2.676952189e+02 1.36 1.287537430e+02 1.557993981e+02 2.486158243e+02 1.38 1.179430263e+02 1.441939747e+02 2.307939989e+02 1.40 1.079565398e+02 1.333729601e+02 2.141505857e+02 1.42 9.873401620e+01 1.232860035e+02 1.986112396e+02 1.44 9.021948998e+01 1.138858750e+02 1.841061430e+02 1.46 8.236099497e+01 1.051282766e+02 1.705697386e+02 1.48 7.511028344e+01 9.697166595e+01 1.579404767e+02 1.50 6.842256455e+01 8.937708843e+01 1.461605780e+02 1.52 6.225626092e+01 8.230802104e+01 1.351758091e+02 1.54 5.657278221e+01 7.573022450e+01 1.249352721e+02 1.56 5.133631446e+01 6.961160452e+01 1.153912052e+02 1.58 4.651362401e+01 6.392208128e+01 1.064987959e+02 1.60 4.207387519e+01 5.863346667e+01 9.821600436e+01 1.62 3.798846064e+01 5.371934881e+01 9.050339741e+01 1.64 3.423084355e+01 4.915498356e+01 8.332399203e+01 1.66 3.077641079e+01 4.491719239e+01 7.664310805e+01 1.68 2.760233646e+01 4.098426645e+01 7.042822945e+01 1.70 2.468745486e+01 3.733587635e+01 6.464887377e+01 1.72 2.201214237e+01 3.395298732e+01 5.927646916e+01 1.74 1.955820767e+01 3.081777947e+01 5.428423869e+01 1.76 1.730878957e+01 2.791357291e+01 4.964709137e+01 1.78 1.524826207e+01 2.522475724e+01 4.534151974e+01 1.80 1.336214602e+01 2.273672538e+01 4.134550334e+01 1.82 1.163702708e+01 2.043581139e+01 3.763841802e+01 1.84 1.006047934e+01 1.830923195e+01 3.420095053e+01 1.86 8.620994418e+00 1.634503150e+01 3.101501803e+01 1.88 7.307915484e+00 1.453203061e+01 2.806369289e+01 1.90 6.111375974e+00 1.285977748e+01 2.533113139e+01 1.92 5.022242617e+00 1.131850247e+01 2.280250694e+01 1.94 4.032062491e+00 9.899075250e+00 2.046394725e+01 1.96 3.133013825e+00 8.592964685e+00 1.830247527e+01 1.98 2.317860293e+00 7.392201098e+00 1.630595363e+01 2.00 1.579908529e+00 6.289340845e+00 1.446303247e+01 2.02 9.129686850e-01 5.277433063e+00 1.276310032e+01 2.04 3.113177668e-01 4.349988447e+00 1.119623804e+01 2.06 -2.303344044e-01 3.500949942e+00 9.753175463e+00 2.08 -7.168768130e-01 2.724665233e+00 8.425250707e+00 2.10 -1.152826614e+00 2.015860932e+00 7.204371909e+00 2.12 -1.542356397e+00 1.369618347e+00 6.082981320e+00 2.14 -1.889319507e+00 7.813507486e-01 5.054021561e+00 2.16 -2.197273543e+00 2.467820495e-01 4.110903943e+00 2.18 -2.469502183e+00 -2.380732076e-01 3.247478716e+00 2.20 -2.709035428e+00 -6.769286127e-01 2.458007147e+00 2.22 -2.918570528e+00 -1.073243488e+00 1.737135298e+00 2.24 -3.099737221e+00 -1.430239391e+00 1.079869422e+00 2.26 -3.256470576e+00 -1.750915587e+00 4.815528726e-01 2.28 -3.391114926e+00 -2.038063556e+00 -6.215556428e-02 2.30 -3.505023339e+00 -2.294280590e+00 -5.553019982e-01 2.32 -3.600053977e+00 -2.521982536e+00 -1.001656502e+00 2.34 -3.677917615e+00 -2.723415737e+00 -1.404730999e+00 2.36 -3.740188755e+00 -2.900668228e+00 -1.767796029e+00 2.38 -3.788315921e+00 -3.055680207e+00 -2.093896483e+00 2.40 -3.823631205e+00 -3.190253867e+00 -2.385866339e+00 2.42 -3.847359120e+00 -3.306062580e+00 -2.646342484e+00 2.44 -3.860624797e+00 -3.404659517e+00 -2.877777670e+00 2.46 -3.864461586e+00 -3.487485705e+00 -3.082452642e+00 2.48 -3.859818096e+00 -3.555877574e+00 -3.262487516e+00 2.50 -3.847564716e+00 -3.611074023e+00 -3.419852430e+00 2.52 -3.828499654e+00 -3.654223028e+00 -3.556377516e+00 2.54 -3.803354535e+00 -3.686387827e+00 -3.673762248e+00 2.56 -3.772004890e+00 -3.708552705e+00 -3.773584185e+00 2.58 -3.725918465e+00 -3.721628405e+00 -3.857307161e+00 2.60 -3.669342640e+00 -3.726457186e+00 -3.926288951e+00 2.62 -3.626709436e+00 -3.723817559e+00 -3.981788436e+00 2.64 -3.580828560e+00 -3.714428701e+00 -4.024972323e+00 2.66 -3.532126400e+00 -3.698954597e+00 -4.056921411e+00 2.68 -3.480991990e+00 -3.678007894e+00 -4.078636471e+00 2.70 -3.427780003e+00 -3.652148879e+00 -4.091043729e+00 2.72 -3.372813521e+00 -3.619919457e+00 -4.095000000e+00 2.74 -3.316386585e+00 -3.570835012e+00 -4.091297486e+00 2.76 -3.258766565e+00 -3.518239887e+00 -4.080668255e+00 2.78 -3.200196334e+00 -3.478327987e+00 -4.063788434e+00 2.80 -3.140896289e+00 -3.435726985e+00 -4.041282121e+00 2.82 -3.081066206e+00 -3.390777438e+00 -4.013725033e+00 2.84 -3.020886954e+00 -3.343791666e+00 -3.981647925e+00 2.86 -2.960522081e+00 -3.295055814e+00 -3.945539772e+00 2.88 -2.900119274e+00 -3.244831788e+00 -3.905850740e+00 2.90 -2.839811695e+00 -3.193359049e+00 -3.862994962e+00 2.92 -2.779719228e+00 -3.140856291e+00 -3.817353124e+00 2.94 -2.719949614e+00 -3.087522999e+00 -3.769274879e+00 2.96 -2.660599501e+00 -3.033540908e+00 -3.719081093e+00 2.98 -2.601755406e+00 -2.979075351e+00 -3.667065951e+00 3.00 -2.543494603e+00 -2.924276524e+00 -3.613498900e+00 3.02 -2.485885928e+00 -2.869280653e+00 -3.558626480e+00 3.04 -2.428990531e+00 -2.814211089e+00 -3.502674013e+00 3.06 -2.372862547e+00 -2.759179321e+00 -3.445847187e+00 3.08 -2.317549722e+00 -2.704285915e+00 -3.388333524e+00 3.10 -2.263093974e+00 -2.649621397e+00 -3.330303748e+00 3.12 -2.209531904e+00 -2.595267059e+00 -3.271893564e+00 3.14 -2.156895257e+00 -2.541295722e+00 -3.211092603e+00 3.16 -2.105211335e+00 -2.487772430e+00 -3.138468377e+00 3.18 -2.054503365e+00 -2.434755108e+00 -3.056830456e+00 3.20 -2.004790822e+00 -2.382295162e+00 -2.998689315e+00 3.22 -1.956089706e+00 -2.330438040e+00 -2.941223382e+00 3.24 -1.908412779e+00 -2.279223749e+00 -2.884057454e+00 3.26 -1.861769760e+00 -2.228687338e+00 -2.827266011e+00 3.28 -1.816167469e+00 -2.178859342e+00 -2.770915508e+00 3.30 -1.771609938e+00 -2.129766191e+00 -2.715065026e+00 3.32 -1.728098466e+00 -2.081430594e+00 -2.659766877e+00 3.34 -1.685631634e+00 -2.033871889e+00 -2.605067164e+00 3.36 -1.644205268e+00 -1.987106366e+00 -2.551006294e+00 3.38 -1.603812354e+00 -1.941147567e+00 -2.497619463e+00 3.40 -1.564442908e+00 -1.896006561e+00 -2.444937098e+00 3.42 -1.526083789e+00 -1.851692196e+00 -2.392985266e+00 3.44 -1.488718480e+00 -1.808211331e+00 -2.341786059e+00 3.46 -1.452326825e+00 -1.765569044e+00 -2.291357935e+00 3.48 -1.416884738e+00 -1.723768830e+00 -2.241716055e+00 3.50 -1.382363914e+00 -1.682812768e+00 -2.192872570e+00 3.52 -1.348731546e+00 -1.642701679e+00 -2.144836905e+00 3.54 -1.315950104e+00 -1.603435266e+00 -2.097616010e+00 3.56 -1.283977199e+00 -1.565012226e+00 -2.051214596e+00 3.58 -1.252765612e+00 -1.527430361e+00 -2.005635352e+00 3.60 -1.222275262e+00 -1.490686654e+00 -1.960879139e+00 3.62 -1.194560538e+00 -1.454777336e+00 -1.916945180e+00 3.64 -1.174709697e+00 -1.419697930e+00 -1.873831223e+00 3.66 -1.091806009e+00 -1.385443274e+00 -1.831533696e+00 3.68 -1.003975426e+00 -1.352007516e+00 -1.790047852e+00 3.70 -9.711376769e-01 -1.319384096e+00 -1.749367894e+00 3.72 -9.389922908e-01 -1.287565693e+00 -1.709487099e+00 3.74 -9.075807503e-01 -1.256544143e+00 -1.670397922e+00 3.76 -8.769454248e-01 -1.226310340e+00 -1.632092102e+00 3.78 -8.471288336e-01 -1.196854089e+00 -1.594560746e+00 3.80 -8.181726673e-01 -1.168163943e+00 -1.557794417e+00 3.82 -7.901165925e-01 -1.140225046e+00 -1.521783208e+00 3.84 -7.629968842e-01 -1.112855928e+00 -1.486516812e+00 3.86 -7.368449507e-01 -1.085307844e+00 -1.451984582e+00 3.88 -7.116858417e-01 -1.056919787e+00 -1.418175593e+00 3.90 -6.875368420e-01 -1.030092263e+00 -1.385078687e+00 3.92 -6.644062685e-01 -1.005918586e+00 -1.352682527e+00 3.94 -6.422896109e-01 -9.823568830e-01 -1.320975633e+00 3.96 -6.187158390e-01 -9.593747394e-01 -1.289946425e+00 3.98 -5.756278014e-01 -9.369361340e-01 -1.259583253e+00 4.00 -4.803637171e-01 -9.150014767e-01 -1.229874433e+00 4.02 -2.506725011e-01 -8.935278560e-01 -1.200808268e+00 4.04 -2.303059575e-01 -8.724695599e-01 -1.172373079e+00 4.06 -2.232505536e-01 -8.517789239e-01 -1.144557225e+00 4.08 -2.164070973e-01 -8.314075434e-01 -1.117349122e+00 4.10 -2.097694566e-01 -8.113078617e-01 -1.090737258e+00 4.12 -2.033316540e-01 -7.914350979e-01 -1.064710213e+00 4.14 -1.970878652e-01 -7.717494285e-01 -1.039256672e+00 4.16 -1.910324175e-01 -7.522182734e-01 -1.014365431e+00 4.18 -1.851597871e-01 -7.328184829e-01 -9.900254149e-01 4.20 -1.794645975e-01 -7.135381830e-01 -9.662256807e-01 4.22 -1.739416168e-01 -6.943780282e-01 -9.429554275e-01 4.24 -1.685857552e-01 -6.753516435e-01 -9.202040025e-01 4.26 -1.633920627e-01 -6.564851138e-01 -8.979609058e-01 4.28 -1.583557261e-01 -6.378154869e-01 -8.762157954e-01 4.30 -1.534720665e-01 -6.193883841e-01 -8.549584902e-01 4.32 -1.487365363e-01 -6.012549320e-01 -8.341789731e-01 4.34 -1.441447167e-01 -5.834683179e-01 -8.138673927e-01 4.36 -1.396923143e-01 -5.660803120e-01 -7.940140652e-01 4.38 -1.353751589e-01 -5.491380913e-01 -7.746094748e-01 4.40 -1.311891999e-01 -5.326816360e-01 -7.556442742e-01 4.42 -1.267993993e-01 -5.155599266e-01 -7.355468300e-01 4.44 -1.180865870e-01 -4.830014779e-01 -6.945653297e-01 4.46 -9.503348527e-02 -3.974131656e-01 -5.806989523e-01 4.48 -4.803548590e-02 -2.132127607e-01 -3.221528835e-01 4.50 -3.772205926e-23 -1.488515372e-22 -1.323524895e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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