# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Zhou-X-W-Foster-M-E-Sills-R-B--Fe-Ni-Cr # implementation = 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 # composition = CrNi3 # 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 2.843626898e+02 nan nan 0.92 2.591503104e+02 nan nan 0.94 2.362896301e+02 nan nan 0.96 2.155379198e+02 nan nan 0.98 1.966814536e+02 nan nan 1.00 1.795216795e+02 2.625895621e+02 nan 1.02 1.638839524e+02 2.411894765e+02 2.717993209e+02 1.04 1.496252671e+02 2.216486901e+02 2.502359264e+02 1.06 1.366195260e+02 2.037879836e+02 2.304779350e+02 1.08 1.247436169e+02 1.874143943e+02 2.123392700e+02 1.10 1.138872148e+02 1.723624767e+02 1.956606346e+02 1.12 1.039562132e+02 1.585106638e+02 1.803110097e+02 1.14 9.486523732e+01 1.457607688e+02 1.661777882e+02 1.16 8.653653194e+01 1.340252247e+02 1.531601665e+02 1.18 7.890201401e+01 1.232248947e+02 1.411689758e+02 1.20 7.190232293e+01 1.132868972e+02 1.301252992e+02 1.22 6.548376810e+01 1.041421396e+02 1.199526781e+02 1.24 5.959591244e+01 9.572554846e+01 1.105725914e+02 1.26 5.419112042e+01 8.797788945e+01 1.019100454e+02 1.28 4.922544347e+01 8.084408808e+01 9.389912621e+01 1.30 4.465952282e+01 7.426868583e+01 8.648280545e+01 1.32 4.045879452e+01 6.819570478e+01 7.961185550e+01 1.34 3.659312352e+01 6.257369285e+01 7.324461204e+01 1.36 3.303619361e+01 5.735952791e+01 6.734564405e+01 1.38 2.976476716e+01 5.251893049e+01 6.188296489e+01 1.40 2.675826179e+01 4.802559698e+01 5.682558919e+01 1.42 2.399811945e+01 4.385932252e+01 5.214342733e+01 1.44 2.146770628e+01 4.000307738e+01 4.780937943e+01 1.46 1.915181617e+01 3.644007822e+01 4.380014521e+01 1.48 1.703467575e+01 3.315202774e+01 4.009318209e+01 1.50 1.509859528e+01 3.011893035e+01 3.666332322e+01 1.52 1.332546427e+01 2.732022321e+01 3.348418455e+01 1.54 1.169957679e+01 2.473614446e+01 3.053271587e+01 1.56 1.020864698e+01 2.234850846e+01 2.779139385e+01 1.58 8.842554763e+00 2.014149545e+01 2.524710853e+01 1.60 7.591621544e+00 1.810167132e+01 2.288868539e+01 1.62 6.445847731e+00 1.621763350e+01 2.070563963e+01 1.64 5.395440887e+00 1.447944601e+01 1.868755282e+01 1.66 4.431915861e+00 1.287793967e+01 1.682349756e+01 1.68 3.548433860e+00 1.140398080e+01 1.510174297e+01 1.70 2.738999041e+00 1.004791242e+01 1.350991841e+01 1.72 1.997285262e+00 8.799579020e+00 1.203562512e+01 1.74 1.316566924e+00 7.649073338e+00 1.066724711e+01 1.76 6.909438762e-01 6.587742236e+00 9.394700647e+00 1.78 1.164655189e-01 5.608554515e+00 8.209893615e+00 1.80 -4.089681388e-01 4.705282774e+00 7.106774733e+00 1.82 -8.866107835e-01 3.871100631e+00 6.080956002e+00 1.84 -1.317854847e+00 3.098346412e+00 5.129152790e+00 1.86 -1.704714602e+00 2.379853217e+00 4.248621087e+00 1.88 -2.049900724e+00 1.710482918e+00 3.436659927e+00 1.90 -2.356697349e+00 1.087490220e+00 2.690218317e+00 1.92 -2.628764602e+00 5.096538875e-01 2.005724362e+00 1.94 -2.869915133e+00 -2.387426657e-02 1.379065741e+00 1.96 -3.083898177e+00 -5.142744404e-01 8.056856863e-01 1.98 -3.274212589e+00 -9.632249978e-01 2.808055769e-01 2.00 -3.443969376e+00 -1.372789208e+00 -2.002305880e-01 2.02 -3.595804496e+00 -1.745228243e+00 -6.415668990e-01 2.04 -3.731837478e+00 -2.082839744e+00 -1.046585769e+00 2.06 -3.853675672e+00 -2.387843428e+00 -1.417968044e+00 2.08 -3.962455613e+00 -2.662320328e+00 -1.758044886e+00 2.10 -4.058918796e+00 -2.908194821e+00 -2.069155036e+00 2.12 -4.143508586e+00 -3.127248364e+00 -2.353736810e+00 2.14 -4.216484604e+00 -3.321152235e+00 -2.614089219e+00 2.16 -4.278032746e+00 -3.491502806e+00 -2.852053575e+00 2.18 -4.328357636e+00 -3.639868059e+00 -3.068904523e+00 2.20 -4.367746860e+00 -3.767815932e+00 -3.265512616e+00 2.22 -4.396601856e+00 -3.876954973e+00 -3.442630552e+00 2.24 -4.415440038e+00 -3.968957126e+00 -3.601118920e+00 2.26 -4.424878152e+00 -4.045566657e+00 -3.742019891e+00 2.28 -4.425609525e+00 -4.108594230e+00 -3.866514341e+00 2.30 -4.418385361e+00 -4.159888124e+00 -3.975823037e+00 2.32 -4.404004881e+00 -4.201287396e+00 -4.071111680e+00 2.34 -4.383315225e+00 -4.234560483e+00 -4.153427091e+00 2.36 -4.357210432e+00 -4.261337649e+00 -4.223672010e+00 2.38 -4.326629939e+00 -4.283046944e+00 -4.282613685e+00 2.40 -4.292543305e+00 -4.300860012e+00 -4.330916932e+00 2.42 -4.255921286e+00 -4.315659548e+00 -4.369188543e+00 2.44 -4.217694271e+00 -4.328028953e+00 -4.398022009e+00 2.46 -4.178706507e+00 -4.338267162e+00 -4.418036916e+00 2.48 -4.139666371e+00 -4.346425580e+00 -4.429901697e+00 2.50 -4.101114023e+00 -4.352361978e+00 -4.434350384e+00 2.52 -4.063401187e+00 -4.355803538e+00 -4.432185801e+00 2.54 -4.026691929e+00 -4.356412406e+00 -4.424271187e+00 2.56 -3.990980437e+00 -4.353846183e+00 -4.411516742e+00 2.58 -3.956122301e+00 -4.347808497e+00 -4.394855420e+00 2.60 -3.921872976e+00 -4.338086434e+00 -4.375212358e+00 2.62 -3.887927678e+00 -4.324573618e+00 -4.353468008e+00 2.64 -3.853959030e+00 -4.307279492e+00 -4.330419596e+00 2.66 -3.819650178e+00 -4.286326646e+00 -4.306744888e+00 2.68 -3.784722901e+00 -4.261938569e+00 -4.282973370e+00 2.70 -3.748960396e+00 -4.234420609e+00 -4.259468928e+00 2.72 -3.712223987e+00 -4.204136647e+00 -4.236426152e+00 2.74 -3.674463515e+00 -4.171484956e+00 -4.213883220e+00 2.76 -3.635715716e+00 -4.136871895e+00 -4.191741620e+00 2.78 -3.596095994e+00 -4.100690671e+00 -4.169801163e+00 2.80 -3.555780003e+00 -4.063302152e+00 -4.147795401e+00 2.82 -3.514982262e+00 -4.025021638e+00 -4.125427918e+00 2.84 -3.473921730e+00 -3.986110234e+00 -4.102404544e+00 2.86 -3.432798496e+00 -3.946776911e+00 -4.078458480e+00 2.88 -3.391785566e+00 -3.907177074e+00 -4.053367479e+00 2.90 -3.351024212e+00 -3.867424952e+00 -4.026961620e+00 2.92 -3.310623206e+00 -3.827601896e+00 -3.999124881e+00 2.94 -3.270662947e+00 -3.787768067e+00 -3.969790606e+00 2.96 -3.231176642e+00 -3.747970350e+00 -3.938934234e+00 2.98 -3.191912846e+00 -3.708247897e+00 -3.906565379e+00 3.00 -3.152484101e+00 -3.668635178e+00 -3.872720995e+00 3.02 -3.112586055e+00 -3.629165847e+00 -3.837460860e+00 3.04 -3.071990528e+00 -3.589874313e+00 -3.800865525e+00 3.06 -3.030534903e+00 -3.550795116e+00 -3.763036104e+00 3.08 -2.988112564e+00 -3.511961582e+00 -3.724094965e+00 3.10 -2.944663682e+00 -3.473402365e+00 -3.684185919e+00 3.12 -2.900167346e+00 -3.435076667e+00 -3.643472971e+00 3.14 -2.854632711e+00 -3.396873789e+00 -3.602137504e+00 3.16 -2.808092742e+00 -3.358699934e+00 -3.560374290e+00 3.18 -2.760597688e+00 -3.320482240e+00 -3.518371642e+00 3.20 -2.712209774e+00 -3.282167801e+00 -3.476310600e+00 3.22 -2.662998108e+00 -3.243722558e+00 -3.434359691e+00 3.24 -2.613034838e+00 -3.205129741e+00 -3.392672881e+00 3.26 -2.562391522e+00 -3.166387810e+00 -3.351384199e+00 3.28 -2.511136161e+00 -3.127506167e+00 -3.310607784e+00 3.30 -2.459330656e+00 -3.088410230e+00 -3.270433958e+00 3.32 -2.407029147e+00 -3.048917718e+00 -3.230786269e+00 3.34 -2.354276268e+00 -3.008882970e+00 -3.191389146e+00 3.36 -2.301106902e+00 -2.968202951e+00 -3.152007616e+00 3.38 -2.247546164e+00 -2.926806979e+00 -3.112459590e+00 3.40 -2.193610360e+00 -2.884652815e+00 -3.072608061e+00 3.42 -2.139308777e+00 -2.841720506e+00 -3.032354150e+00 3.44 -2.084646304e+00 -2.798007837e+00 -2.991630924e+00 3.46 -2.029626801e+00 -2.753526454e+00 -2.950397800e+00 3.48 -1.974257080e+00 -2.708298620e+00 -2.908635562e+00 3.50 -1.918551217e+00 -2.662354403e+00 -2.866341879e+00 3.52 -1.862535014e+00 -2.615729865e+00 -2.823527449e+00 3.54 -1.806250152e+00 -2.568464593e+00 -2.780212761e+00 3.56 -1.749757703e+00 -2.520600923e+00 -2.736425526e+00 3.58 -1.693140723e+00 -2.472182783e+00 -2.692198684e+00 3.60 -1.636505492e+00 -2.423255174e+00 -2.647569024e+00 3.62 -1.579981223e+00 -2.373863912e+00 -2.602576302e+00 3.64 -1.523718180e+00 -2.324055783e+00 -2.557262600e+00 3.66 -1.467884103e+00 -2.273878894e+00 -2.511672036e+00 3.68 -1.412659267e+00 -2.223383244e+00 -2.465850430e+00 3.70 -1.358230294e+00 -2.172621431e+00 -2.419845008e+00 3.72 -1.304783338e+00 -2.121649374e+00 -2.373704058e+00 3.74 -1.252496960e+00 -2.070526903e+00 -2.327476420e+00 3.76 -1.201535359e+00 -2.019318215e+00 -2.281210906e+00 3.78 -1.152042281e+00 -1.968091950e+00 -2.234955668e+00 3.80 -1.104136178e+00 -1.916920923e+00 -2.188757469e+00 3.82 -1.057906744e+00 -1.865881360e+00 -2.142661000e+00 3.84 -1.013413019e+00 -1.815051692e+00 -2.096708220e+00 3.86 -9.706830632e-01 -1.764510878e+00 -2.050937365e+00 3.88 -9.297149609e-01 -1.714336393e+00 -2.005383800e+00 3.90 -8.904789642e-01 -1.664601961e+00 -1.960077334e+00 3.92 -8.529204370e-01 -1.615375294e+00 -1.915043492e+00 3.94 -8.169632475e-01 -1.566715884e+00 -1.870302709e+00 3.96 -7.825133542e-01 -1.518673289e+00 -1.825870125e+00 3.98 -7.494623232e-01 -1.471285857e+00 -1.781755407e+00 4.00 -7.176906599e-01 -1.424580210e+00 -1.737962709e+00 4.02 -6.870708977e-01 -1.378571553e+00 -1.694490736e+00 4.04 -6.574705098e-01 -1.333264741e+00 -1.651332815e+00 4.06 -6.287547147e-01 -1.288656166e+00 -1.608477384e+00 4.08 -6.007893342e-01 -1.244736196e+00 -1.565908087e+00 4.10 -5.734438262e-01 -1.201492006e+00 -1.523604605e+00 4.12 -5.465945762e-01 -1.158910543e+00 -1.481543358e+00 4.14 -5.201284995e-01 -1.116981281e+00 -1.439698458e+00 4.16 -4.939468609e-01 -1.075698547e+00 -1.398042804e+00 4.18 -4.679691930e-01 -1.035063145e+00 -1.356549421e+00 4.20 -4.421370678e-01 -9.950831611e-01 -1.315192883e+00 4.22 -4.164174124e-01 -9.557738971e-01 -1.273950868e+00 4.24 -3.908050366e-01 -9.171569653e-01 -1.232805752e+00 4.26 -3.653240763e-01 -8.792587320e-01 -1.191746168e+00 4.28 -3.400280576e-01 -8.421083475e-01 -1.150768472e+00 4.30 -3.149982819e-01 -8.057355947e-01 -1.109878026e+00 4.32 -2.903405988e-01 -7.701688621e-01 -1.069090144e+00 4.34 -2.661805834e-01 -7.354334592e-01 -1.028430708e+00 4.36 -2.426573538e-01 -7.015504290e-01 -9.879363322e-01 4.38 -2.199164044e-01 -6.685359128e-01 -9.476539859e-01 4.40 -1.981019512e-01 -6.364010425e-01 -9.076401121e-01 4.42 -1.773493440e-01 -6.051522726e-01 -8.679592253e-01 4.44 -1.577772375e-01 -5.747919679e-01 -8.286820043e-01 4.46 -1.394856771e-01 -5.453191135e-01 -7.898830108e-01 4.48 -1.225452324e-01 -5.167299773e-01 -7.516381293e-01 4.50 -1.069996360e-01 -4.890186231e-01 -7.140218906e-01 4.52 -9.286356978e-02 -4.621772103e-01 -6.771048432e-01 4.54 -8.012363163e-02 -4.361961033e-01 -6.409511883e-01 4.56 -6.874115449e-02 -4.110638327e-01 -6.056168253e-01 4.58 -5.865496724e-02 -3.867670099e-01 -5.711479752e-01 4.60 -4.977698318e-02 -3.632903007e-01 -5.375805014e-01 4.62 -4.202482122e-02 -3.406165051e-01 -5.049399934e-01 4.64 -3.530837238e-02 -3.187269653e-01 -4.732426092e-01 4.66 -2.952957175e-02 -2.976022181e-01 -4.424966256e-01 4.68 -2.458825979e-02 -2.772226370e-01 -4.127045452e-01 4.70 -2.038649829e-02 -2.575672124e-01 -3.838656194e-01 4.72 -1.683154119e-02 -2.386214702e-01 -3.559785255e-01 4.74 -1.383769174e-02 -2.203761108e-01 -3.290439659e-01 4.76 -1.132728063e-02 -2.028244442e-01 -3.030669678e-01 4.78 -9.230982538e-03 -1.859653260e-01 -2.780586649e-01 4.80 -7.487663271e-03 -1.698032669e-01 -2.540372825e-01 4.82 -6.043918672e-03 -1.543485266e-01 -2.310283390e-01 4.84 -4.853434056e-03 -1.396165522e-01 -2.090639576e-01 4.86 -3.876255313e-03 -1.256271890e-01 -1.881813399e-01 4.88 -3.078078623e-03 -1.124026609e-01 -1.684205089e-01 4.90 -2.429528319e-03 -9.996599947e-02 -1.498215121e-01 4.92 -1.905504969e-03 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