# 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 = Fe3Ni # 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 4.755587644e+02 nan nan 0.92 4.325977673e+02 nan nan 0.94 3.936714452e+02 nan nan 0.96 3.584598494e+02 nan nan 0.98 3.266308750e+02 nan nan 1.00 2.977799906e+02 4.384362391e+02 nan 1.02 2.715425043e+02 4.021006727e+02 4.556272897e+02 1.04 2.476647052e+02 3.689494137e+02 4.188271634e+02 1.06 2.259546767e+02 3.387048413e+02 3.851328401e+02 1.08 2.062149549e+02 3.110515350e+02 3.542467551e+02 1.10 1.882284013e+02 2.856940022e+02 3.259478081e+02 1.12 1.717911209e+02 2.624205969e+02 3.000622965e+02 1.14 1.567492631e+02 2.410832711e+02 2.763613016e+02 1.16 1.429897497e+02 2.215477311e+02 2.545775767e+02 1.18 1.304082247e+02 2.036545570e+02 2.345087461e+02 1.20 1.188989512e+02 1.872242648e+02 2.160275978e+02 1.22 1.083640146e+02 1.720973826e+02 1.990186361e+02 1.24 9.872128411e+01 1.581600102e+02 1.833484669e+02 1.26 8.989952770e+01 1.453314281e+02 1.688854125e+02 1.28 8.182943865e+01 1.335358801e+02 1.555262484e+02 1.30 7.444580968e+01 1.226868612e+02 1.432013198e+02 1.32 6.769140551e+01 1.126928428e+02 1.318533735e+02 1.34 6.150952251e+01 1.034722217e+02 1.214090123e+02 1.36 5.583967797e+01 9.495925630e+01 1.117755180e+02 1.38 5.062635912e+01 8.709886909e+01 1.028637397e+02 1.40 4.582654332e+01 7.984006314e+01 9.460494294e+01 1.42 4.140786728e+01 7.313367814e+01 8.694969366e+01 1.44 3.734446366e+01 6.693373900e+01 7.986212304e+01 1.46 3.361366796e+01 6.119927151e+01 7.331420358e+01 1.48 3.019178374e+01 5.589525533e+01 6.727594620e+01 1.50 2.705190210e+01 5.099403237e+01 6.170737890e+01 1.52 2.416907249e+01 4.647559995e+01 5.656195745e+01 1.54 2.152832653e+01 4.232190563e+01 5.179726790e+01 1.56 1.912403165e+01 3.850779625e+01 4.738056710e+01 1.58 1.694828263e+01 3.499928842e+01 4.328577806e+01 1.60 1.498055106e+01 3.176196583e+01 3.948856779e+01 1.62 1.319023565e+01 2.876926339e+01 3.596510957e+01 1.64 1.154844026e+01 2.600275906e+01 3.269493919e+01 1.66 1.003624610e+01 2.344747282e+01 2.966443198e+01 1.68 8.643821228e+00 2.108815045e+01 2.686615718e+01 1.70 7.365045075e+00 1.890844797e+01 2.429270761e+01 1.72 6.193630311e+00 1.689220149e+01 2.192980256e+01 1.74 5.122178712e+00 1.502580910e+01 1.975548174e+01 1.76 4.142756625e+00 1.330032175e+01 1.774615545e+01 1.78 3.247678501e+00 1.171115499e+01 1.588328843e+01 1.80 2.430033528e+00 1.025464218e+01 1.415513155e+01 1.82 1.683901135e+00 8.923747987e+00 1.255395397e+01 1.84 1.004289768e+00 7.706623353e+00 1.107271098e+01 1.86 3.868845100e-01 6.589123692e+00 9.703655362e+00 1.88 -1.722775744e-01 5.558695472e+00 8.438662823e+00 1.90 -6.770682410e-01 4.606401960e+00 7.270000365e+00 1.92 -1.131385770e+00 3.726355498e+00 6.190684012e+00 1.94 -1.539132561e+00 2.914120299e+00 5.194339364e+00 1.96 -1.904111601e+00 2.165639860e+00 4.274898690e+00 1.98 -2.229915639e+00 1.477015632e+00 3.426538931e+00 2.00 -2.519860180e+00 8.446624663e-01 2.644031656e+00 2.02 -2.776971996e+00 2.653993808e-01 1.923287760e+00 2.04 -3.004016155e+00 -2.636376552e-01 1.261593088e+00 2.06 -3.203535432e+00 -7.451715185e-01 6.571350428e-01 2.08 -3.377879234e+00 -1.181929843e+00 1.079394083e-01 2.10 -3.529219323e+00 -1.576703377e+00 -3.891282898e-01 2.12 -3.659558078e+00 -1.932318314e+00 -8.386072377e-01 2.14 -3.770753999e+00 -2.251559453e+00 -1.245803706e+00 2.16 -3.864768795e+00 -2.537089771e+00 -1.615765735e+00 2.18 -3.943808206e+00 -2.791402080e+00 -1.952561071e+00 2.20 -4.009925794e+00 -3.016809646e+00 -2.259136329e+00 2.22 -4.065043842e+00 -3.215475340e+00 -2.537600255e+00 2.24 -4.110921539e+00 -3.389455729e+00 -2.789589635e+00 2.26 -4.148645961e+00 -3.540735926e+00 -3.016505571e+00 2.28 -4.178915186e+00 -3.671251396e+00 -3.219610190e+00 2.30 -4.202099384e+00 -3.782890647e+00 -3.400061190e+00 2.32 -4.217931118e+00 -3.877488578e+00 -3.558950313e+00 2.34 -4.225364430e+00 -3.956932542e+00 -3.697360215e+00 2.36 -4.222781096e+00 -4.023231393e+00 -3.816427014e+00 2.38 -4.208571503e+00 -4.078304678e+00 -3.917387872e+00 2.40 -4.181880326e+00 -4.123963258e+00 -4.001601270e+00 2.42 -4.143147201e+00 -4.161738652e+00 -4.070654510e+00 2.44 -4.094137373e+00 -4.192520938e+00 -4.126464950e+00 2.46 -4.037439479e+00 -4.216591884e+00 -4.170885393e+00 2.48 -3.975697988e+00 -4.233830025e+00 -4.205592793e+00 2.50 -3.910976789e+00 -4.243752732e+00 -4.232047923e+00 2.52 -3.844503338e+00 -4.245887076e+00 -4.251294589e+00 2.54 -3.776803154e+00 -4.240052385e+00 -4.263756995e+00 2.56 -3.708040269e+00 -4.226560851e+00 -4.269755906e+00 2.58 -3.638347437e+00 -4.206247662e+00 -4.269600875e+00 2.60 -3.568012340e+00 -4.180303568e+00 -4.263597767e+00 2.62 -3.497502869e+00 -4.149985831e+00 -4.252052666e+00 2.64 -3.427379663e+00 -4.116340341e+00 -4.235273098e+00 2.66 -3.358176773e+00 -4.080047751e+00 -4.213572222e+00 2.68 -3.290311051e+00 -4.041430421e+00 -4.187282221e+00 2.70 -3.224038858e+00 -4.000578047e+00 -4.156779591e+00 2.72 -3.159460579e+00 -3.957510870e+00 -4.122517454e+00 2.74 -3.096538008e+00 -3.912307166e+00 -4.085052050e+00 2.76 -3.034997348e+00 -3.865155651e+00 -4.045040337e+00 2.78 -2.974509059e+00 -3.816329052e+00 -4.003192727e+00 2.80 -2.914803223e+00 -3.766098640e+00 -3.960169491e+00 2.82 -2.855646421e+00 -3.714624160e+00 -3.916437153e+00 2.84 -2.796807759e+00 -3.661859980e+00 -3.872127645e+00 2.86 -2.738033115e+00 -3.607516847e+00 -3.826957917e+00 2.88 -2.679045948e+00 -3.551109056e+00 -3.780266197e+00 2.90 -2.619579630e+00 -3.492096273e+00 -3.731180749e+00 2.92 -2.559433017e+00 -3.430078991e+00 -3.678885853e+00 2.94 -2.498527885e+00 -3.364985543e+00 -3.622896659e+00 2.96 -2.436943374e+00 -3.297177652e+00 -3.563243635e+00 2.98 -2.374910890e+00 -3.227429477e+00 -3.500502664e+00 3.00 -2.312768693e+00 -3.156704325e+00 -3.435658739e+00 3.02 -2.250893598e+00 -3.085994373e+00 -3.369861573e+00 3.04 -2.189628938e+00 -3.016194162e+00 -3.304167518e+00 3.06 -2.129236949e+00 -2.947946699e+00 -3.239352302e+00 3.08 -2.069879995e+00 -2.881580912e+00 -3.175777989e+00 3.10 -2.011630221e+00 -2.817136982e+00 -3.113406992e+00 3.12 -1.954497042e+00 -2.754447824e+00 -3.052008782e+00 3.14 -1.898456539e+00 -2.693237738e+00 -2.991280678e+00 3.16 -1.843477650e+00 -2.633207754e+00 -2.930936454e+00 3.18 -1.789535450e+00 -2.574092619e+00 -2.870755910e+00 3.20 -1.736617623e+00 -2.515688352e+00 -2.810599767e+00 3.22 -1.684723346e+00 -2.457857482e+00 -2.750400411e+00 3.24 -1.633859661e+00 -2.400521267e+00 -2.690144722e+00 3.26 -1.584037425e+00 -2.343646642e+00 -2.629853943e+00 3.28 -1.535268029e+00 -2.287232773e+00 -2.569569848e+00 3.30 -1.487561243e+00 -2.231299635e+00 -2.509348356e+00 3.32 -1.440924000e+00 -2.175879232e+00 -2.449256135e+00 3.34 -1.395359811e+00 -2.121009177e+00 -2.389370984e+00 3.36 -1.350868577e+00 -2.066729236e+00 -2.329783364e+00 3.38 -1.307446553e+00 -2.013077332e+00 -2.270597416e+00 3.40 -1.265086449e+00 -1.960088999e+00 -2.211930251e+00 3.42 -1.223777485e+00 -1.907796162e+00 -2.153908919e+00 3.44 -1.183505497e+00 -1.856226602e+00 -2.096665037e+00 3.46 -1.144253013e+00 -1.805404713e+00 -2.040327640e+00 3.48 -1.105999299e+00 -1.755350142e+00 -1.985015240e+00 3.50 -1.068720391e+00 -1.706079320e+00 -1.930828367e+00 3.52 -1.032389083e+00 -1.657605368e+00 -1.877843717e+00 3.54 -9.969748687e-01 -1.609938549e+00 -1.826110830e+00 3.56 -9.624438451e-01 -1.563086736e+00 -1.775651656e+00 3.58 -9.287585616e-01 -1.517055887e+00 -1.726462886e+00 3.60 -8.958778624e-01 -1.471850578e+00 -1.678520459e+00 3.62 -8.637567192e-01 -1.427474468e+00 -1.631785360e+00 3.64 -8.323461501e-01 -1.383930761e+00 -1.586209728e+00 3.66 -8.015933119e-01 -1.341222620e+00 -1.541742455e+00 3.68 -7.714418675e-01 -1.299353480e+00 -1.498333664e+00 3.70 -7.418327775e-01 -1.258327268e+00 -1.455937777e+00 3.72 -7.127056371e-01 -1.218148487e+00 -1.414515142e+00 3.74 -6.840006778e-01 -1.178822130e+00 -1.374032454e+00 3.76 -6.556614617e-01 -1.140353453e+00 -1.334462290e+00 3.78 -6.276382203e-01 -1.102747511e+00 -1.295782048e+00 3.80 -5.998916823e-01 -1.066008580e+00 -1.257972708e+00 3.82 -5.723970605e-01 -1.030139343e+00 -1.221017526e+00 3.84 -5.451478192e-01 -9.951400032e-01 -1.184900926e+00 3.86 -5.181586916e-01 -9.610073171e-01 -1.149607449e+00 3.88 -4.914674490e-01 -9.277336269e-01 -1.115121627e+00 3.90 -4.651349852e-01 -8.953060502e-01 -1.081426673e+00 3.92 -4.392433893e-01 -8.637058912e-01 -1.048504874e+00 3.94 -4.138919686e-01 -8.329084227e-01 -1.016337283e+00 3.96 -3.891913740e-01 -8.028831601e-01 -9.849037557e-01 3.98 -3.652563088e-01 -7.735946924e-01 -9.541828931e-01 4.00 -3.421974913e-01 -7.450041200e-01 -9.241526626e-01 4.02 -3.201136838e-01 -7.170710587e-01 -8.947899318e-01 4.04 -2.990846367e-01 -6.897560924e-01 -8.660712266e-01 4.06 -2.791656910e-01 -6.630235306e-01 -8.379728926e-01 4.08 -2.603845825e-01 -6.368441574e-01 -8.104714188e-01 4.10 -2.427407211e-01 -6.111977140e-01 -7.835437977e-01 4.12 -2.262069187e-01 -5.860748033e-01 -7.571679054e-01 4.14 -2.107332612e-01 -5.614779438e-01 -7.313228902e-01 4.16 -1.962525973e-01 -5.374215742e-01 -7.059895519e-01 4.18 -1.826869909e-01 -5.139309484e-01 -6.811507210e-01 4.20 -1.699544270e-01 -4.910399536e-01 -6.567915905e-01 4.22 -1.579751191e-01 -4.687880644e-01 -6.329000087e-01 4.24 -1.466768610e-01 -4.472167253e-01 -6.094667026e-01 4.26 -1.359990254e-01 -4.263655481e-01 -5.864854117e-01 4.28 -1.258949727e-01 -4.062687280e-01 -5.639529163e-01 4.30 -1.163328159e-01 -3.869520417e-01 -5.418689404e-01 4.32 -1.072946312e-01 -3.684307054e-01 -5.202359084e-01 4.34 -9.877434663e-02 -3.507082462e-01 -4.990585501e-01 4.36 -9.077463256e-02 -3.337764028e-01 -4.783433464e-01 4.38 -8.330320341e-02 -3.176159370e-01 -4.580978171e-01 4.40 -7.636895237e-02 -3.021981459e-01 -4.383296697e-01 4.42 -6.997821983e-02 -2.874867959e-01 -4.190458275e-01 4.44 -6.413177055e-02 -2.734402052e-01 -4.002513905e-01 4.46 -5.882246197e-02 -2.600132241e-01 -3.819485788e-01 4.48 -5.402985617e-02 -2.471589328e-01 -3.641357322e-01 4.50 -4.973083937e-02 -2.348299626e-01 -3.468064505e-01 4.52 -4.589498862e-02 -2.229794339e-01 -3.299489744e-01 4.54 -4.248232918e-02 -2.115615630e-01 -3.135458822e-01 4.56 -3.944632890e-02 -2.005320625e-01 -2.975742057e-01 4.58 -3.673671427e-02 -1.898484650e-01 -2.820060210e-01 4.60 -3.430300357e-02 -1.794705013e-01 -2.668095485e-01 4.62 -3.209551094e-02 -1.693606382e-01 -2.519507612e-01 4.64 -3.006821338e-02 -1.594848331e-01 -2.373954477e-01 4.66 -2.818010090e-02 -1.498135054e-01 -2.231116204e-01 4.68 -2.639608168e-02 -1.403226770e-01 -2.090721240e-01 4.70 -2.468748604e-02 -1.309951699e-01 -1.952572319e-01 4.72 -2.303224769e-02 -1.218217099e-01 -1.816570231e-01 4.74 -2.141476727e-02 -1.128019352e-01 -1.682732926e-01 4.76 -1.982551674e-02 -1.039447200e-01 -1.551207880e-01 4.78 -1.826043834e-02 -9.526833212e-02 -1.422275901e-01 4.80 -1.672018784e-02 -8.679980613e-02 -1.296345294e-01 4.82 -1.520926820e-02 -7.857374329e-02 -1.173936107e-01 4.84 -1.373509574e-02 -7.063047028e-02 -1.055655003e-01 4.86 -1.230701150e-02 -6.301360927e-02 -9.421624206e-02 4.88 -1.093544138e-02 -5.576799528e-02 -8.341342482e-02 4.90 -9.630916226e-03 -4.893668871e-02 -7.322211913e-02 4.92 -8.403233402e-03 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