# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Jeong-G-U-Lee-B-J--Pd-C # implementation = 2020--Jeong-G-U--Pd-C--LAMMPS--ipr1 # composition = CPd3 # 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 1.670516587e+03 nan nan 0.86 1.540169602e+03 nan nan 0.88 1.419390755e+03 nan nan 0.90 1.307522343e+03 nan nan 0.92 1.203947929e+03 1.393073173e+03 nan 0.94 1.108090160e+03 1.293948596e+03 1.633485546e+03 0.96 1.019408645e+03 1.201378823e+03 1.521356969e+03 0.98 9.373979112e+02 1.114966996e+03 1.416387249e+03 1.00 8.615854415e+02 1.034336970e+03 1.318156083e+03 1.02 7.915297817e+02 9.591325965e+02 1.226264812e+03 1.04 7.268187337e+02 8.890169756e+02 1.140335599e+03 1.06 6.670676254e+02 8.236717009e+02 1.060010604e+03 1.08 6.119176604e+02 7.627960971e+02 9.849511683e+02 1.10 5.610343463e+02 7.061064572e+02 9.148370018e+02 1.12 5.141060001e+02 6.533352861e+02 8.493653825e+02 1.14 4.708423287e+02 6.042305528e+02 7.882503685e+02 1.16 4.309730838e+02 5.585549558e+02 7.312220279e+02 1.18 3.942467883e+02 5.160852056e+02 6.780256859e+02 1.20 3.604295324e+02 4.766113242e+02 6.284211929e+02 1.22 3.293038356e+02 4.399359663e+02 5.821822133e+02 1.24 3.006675749e+02 4.058737615e+02 5.390955376e+02 1.26 2.743329731e+02 3.742506795e+02 4.989604176e+02 1.28 2.501256483e+02 3.449034189e+02 4.615879253e+02 1.30 2.278837179e+02 3.176788204e+02 4.268003360e+02 1.32 2.074569588e+02 2.924333033e+02 3.944305360e+02 1.34 1.887060170e+02 2.690323275e+02 3.643214547e+02 1.36 1.715016677e+02 2.473498783e+02 3.363255200e+02 1.38 1.557241204e+02 2.272679763e+02 3.103041381e+02 1.40 1.412623687e+02 2.086762090e+02 2.861271973e+02 1.42 1.280135816e+02 1.914712873e+02 2.636725932e+02 1.44 1.158825331e+02 1.755566220e+02 2.428257777e+02 1.46 1.047810703e+02 1.608419236e+02 2.234793288e+02 1.48 9.462761479e+01 1.472428222e+02 2.055325424e+02 1.50 8.534669780e+01 1.346805075e+02 1.888910437e+02 1.52 7.686852615e+01 1.230813886e+02 1.734664187e+02 1.54 6.912857698e+01 1.123767718e+02 1.591758650e+02 1.56 6.206721982e+01 1.025025566e+02 1.459418601e+02 1.58 5.562936428e+01 9.339894907e+01 1.336918482e+02 1.60 4.976413167e+01 8.501019062e+01 1.223579428e+02 1.62 4.442454915e+01 7.728430309e+01 1.118766465e+02 1.64 3.956726483e+01 7.017284827e+01 1.021885851e+02 1.66 3.515228271e+01 6.363070158e+01 9.323825716e+01 1.68 3.114271587e+01 5.761583900e+01 8.497379718e+01 1.70 2.750455706e+01 5.208913679e+01 7.734675209e+01 1.72 2.420646521e+01 4.701418317e+01 7.031187060e+01 1.74 2.121956715e+01 4.235710134e+01 6.382690445e+01 1.76 1.851727325e+01 3.808638333e+01 5.785242122e+01 1.78 1.607510617e+01 3.417273397e+01 5.235162783e+01 1.80 1.387054189e+01 3.058892452e+01 4.729020452e+01 1.82 1.188286205e+01 2.730965533e+01 4.263614846e+01 1.84 1.009301699e+01 2.431142709e+01 3.835962664e+01 1.86 8.483498651e+00 2.157239075e+01 3.443283749e+01 1.88 7.038222651e+00 1.907204705e+01 3.082988078e+01 1.90 5.742419048e+00 1.679132285e+01 2.752663534e+01 1.92 4.582478358e+00 1.471259025e+01 2.450064414e+01 1.94 3.545487015e+00 1.281955979e+01 2.173100635e+01 1.96 2.619476868e+00 1.109718091e+01 1.919827601e+01 1.98 1.793592463e+00 9.531549697e+00 1.688436687e+01 2.00 1.057991093e+00 8.109823668e+00 1.477246311e+01 2.02 4.037498443e-01 6.820142761e+00 1.284693556e+01 2.04 -1.772189198e-01 5.651556287e+00 1.109326318e+01 2.06 -6.922443641e-01 4.593955303e+00 9.497959355e+00 2.08 -1.147966971e+00 3.638010024e+00 8.048502868e+00 2.10 -1.550401939e+00 2.775111893e+00 6.733273203e+00 2.12 -1.904996747e+00 1.997319984e+00 5.541489930e+00 2.14 -2.216683427e+00 1.297303611e+00 4.463144264e+00 2.16 -2.489925982e+00 6.681374750e-01 3.488707471e+00 2.18 -2.728763421e+00 1.033089370e-01 2.609155721e+00 2.20 -2.936848754e+00 -4.031376791e-01 1.816198891e+00 2.22 -3.117495986e+00 -8.566403884e-01 1.102232540e+00 2.24 -3.273789300e+00 -1.262163034e+00 4.602823081e-01 2.26 -3.408239099e+00 -1.624235025e+00 -1.160472166e-01 2.28 -3.523277062e+00 -1.946987635e+00 -6.326195193e-01 2.30 -3.621166205e+00 -2.234187147e+00 -1.094809389e+00 2.32 -3.703878662e+00 -2.489265103e+00 -1.507542658e+00 2.34 -3.773187383e+00 -2.715345918e+00 -1.875332727e+00 2.36 -3.830683461e+00 -2.915272063e+00 -2.202314125e+00 2.38 -3.877791726e+00 -3.091627048e+00 -2.492273341e+00 2.40 -3.915784753e+00 -3.246756395e+00 -2.748677142e+00 2.42 -3.945795440e+00 -3.382786777e+00 -2.974698570e+00 2.44 -3.968828289e+00 -3.501643517e+00 -3.173240812e+00 2.46 -3.985769520e+00 -3.605066602e+00 -3.346959085e+00 2.48 -3.997395964e+00 -3.694625373e+00 -3.498280727e+00 2.50 -4.004383922e+00 -3.771732045e+00 -3.629423600e+00 2.52 -4.007316481e+00 -3.837654206e+00 -3.742412953e+00 2.54 -4.006689123e+00 -3.893526428e+00 -3.839096869e+00 2.56 -4.003096080e+00 -3.940361128e+00 -3.921160387e+00 2.58 -3.998765935e+00 -3.979058789e+00 -3.990138427e+00 2.60 -3.992838663e+00 -4.010417665e+00 -4.047427588e+00 2.62 -3.980930467e+00 -4.035143043e+00 -4.094296922e+00 2.64 -3.966889512e+00 -4.053856154e+00 -4.131897761e+00 2.66 -3.950809997e+00 -4.067102777e+00 -4.161272664e+00 2.68 -3.932739539e+00 -4.075361556e+00 -4.183363576e+00 2.70 -3.912685109e+00 -4.079053099e+00 -4.199019240e+00 2.72 -3.890619286e+00 -4.078967849e+00 -4.209001949e+00 2.74 -3.866486852e+00 -4.077551670e+00 -4.213993680e+00 2.76 -3.840211718e+00 -4.072197175e+00 -4.214601693e+00 2.78 -3.811704124e+00 -4.060406096e+00 -4.211363623e+00 2.80 -3.780868011e+00 -4.045553036e+00 -4.204752152e+00 2.82 -3.747608436e+00 -4.027846353e+00 -4.195179302e+00 2.84 -3.711838830e+00 -4.007478848e+00 -4.183000407e+00 2.86 -3.673487903e+00 -3.984631027e+00 -4.168517825e+00 2.88 -3.632505950e+00 -3.959473421e+00 -4.151984456e+00 2.90 -3.588870331e+00 -3.932168027e+00 -4.133607101e+00 2.92 -3.542589881e+00 -3.902868893e+00 -4.113549744e+00 2.94 -3.493708079e+00 -3.871721970e+00 -4.091936795e+00 2.96 -3.442304808e+00 -3.838864377e+00 -4.068856355e+00 2.98 -3.388496636e+00 -3.804423261e+00 -4.044363544e+00 3.00 -3.332435600e+00 -3.768514431e+00 -4.018483942e+00 3.02 -3.274306568e+00 -3.731241001e+00 -3.991217163e+00 3.04 -3.214323320e+00 -3.692692201e+00 -3.962540593e+00 3.06 -3.152723552e+00 -3.652942556e+00 -3.932413302e+00 3.08 -3.089763072e+00 -3.612051563e+00 -3.900780108e+00 3.10 -3.025709490e+00 -3.570063956e+00 -3.867575784e+00 3.12 -2.960835705e+00 -3.527010621e+00 -3.832733040e+00 3.14 -2.895413499e+00 -3.482910143e+00 -3.796564380e+00 3.16 -2.829707525e+00 -3.437770962e+00 -3.760563883e+00 3.18 -2.763969915e+00 -3.391594017e+00 -3.723924130e+00 3.20 -2.698435719e+00 -3.344375777e+00 -3.681461399e+00 3.22 -2.633319277e+00 -3.296111486e+00 -3.637021577e+00 3.24 -2.568811615e+00 -3.246798469e+00 -3.590656504e+00 3.26 -2.505078851e+00 -3.196439320e+00 -3.542364923e+00 3.28 -2.442261582e+00 -3.145044805e+00 -3.492167794e+00 3.30 -2.380475149e+00 -3.092636346e+00 -3.440109478e+00 3.32 -2.319810659e+00 -3.039247950e+00 -3.386258158e+00 3.34 -2.260336606e+00 -2.984927522e+00 -3.330705485e+00 3.36 -2.202100948e+00 -2.929737489e+00 -3.273565475e+00 3.38 -2.145133462e+00 -2.873754748e+00 -3.214972701e+00 3.40 -2.089448240e+00 -2.817069951e+00 -3.155079862e+00 3.42 -2.035046199e+00 -2.759786206e+00 -3.094054830e+00 3.44 -1.981917479e+00 -2.702017264e+00 -3.032077312e+00 3.46 -1.930043684e+00 -2.643885321e+00 -2.969335241e+00 3.48 -1.879399879e+00 -2.585518540e+00 -2.906021074e+00 3.50 -1.829956342e+00 -2.527048437e+00 -2.842328105e+00 3.52 -1.781680056e+00 -2.468607233e+00 -2.778446946e+00 3.54 -1.734535957e+00 -2.410325312e+00 -2.714562289e+00 3.56 -1.688487956e+00 -2.352328861e+00 -2.650850035e+00 3.58 -1.643499777e+00 -2.294737786e+00 -2.587474885e+00 3.60 -1.599492937e+00 -2.237663958e+00 -2.524588414e+00 3.62 -1.548736944e+00 -2.181209843e+00 -2.462327679e+00 3.64 -1.443873616e+00 -2.125467506e+00 -2.400814335e+00 3.66 -1.194330769e+00 -2.070518012e+00 -2.340154253e+00 3.68 -1.062142333e+00 -2.016431197e+00 -2.280437589e+00 3.70 -1.027769154e+00 -1.963265760e+00 -2.221739249e+00 3.72 -9.944356403e-01 -1.911069658e+00 -2.164119688e+00 3.74 -9.621157649e-01 -1.859880718e+00 -2.107625963e+00 3.76 -9.307837615e-01 -1.809727439e+00 -2.052292969e+00 3.78 -9.004141584e-01 -1.760629907e+00 -1.998144785e+00 3.80 -8.709818055e-01 -1.712600777e+00 -1.945196067e+00 3.82 -8.424618973e-01 -1.665607698e+00 -1.893453422e+00 3.84 -8.148299938e-01 -1.616302764e+00 -1.842916724e+00 3.86 -7.880620375e-01 -1.549474055e+00 -1.793580332e+00 3.88 -7.621343686e-01 -1.449847582e+00 -1.745434181e+00 3.90 -7.370237382e-01 -1.367498778e+00 -1.698464742e+00 3.92 -7.127073188e-01 -1.329819665e+00 -1.652655836e+00 3.94 -6.891581538e-01 -1.293053886e+00 -1.607989311e+00 3.96 -6.625518830e-01 -1.257187637e+00 -1.564445594e+00 3.98 -6.049608141e-01 -1.222206235e+00 -1.522004125e+00 4.00 -4.681040916e-01 -1.188094376e+00 -1.480643695e+00 4.02 -2.619083802e-01 -1.154836343e+00 -1.440342705e+00 4.04 -2.303059573e-01 -1.122416155e+00 -1.401079352e+00 4.06 -2.232505534e-01 -1.090817677e+00 -1.362831772e+00 4.08 -2.164070971e-01 -1.060024711e+00 -1.325578138e+00 4.10 -2.097694564e-01 -1.030021050e+00 -1.289296737e+00 4.12 -2.033316538e-01 -1.000790531e+00 -1.253966018e+00 4.14 -1.970878651e-01 -9.723170602e-01 -1.219564630e+00 4.16 -1.910324173e-01 -9.445846500e-01 -1.186071452e+00 4.18 -1.851597870e-01 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