# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = Cr3Fe # 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 2024-03-01 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 -5.260859636e+02 nan nan 0.92 -4.901874550e+02 nan nan 0.94 -4.581696893e+02 nan nan 0.96 -4.290949200e+02 nan nan 0.98 -4.022221502e+02 nan nan 1.00 -3.772902956e+02 nan nan 1.02 -3.540148628e+02 -4.674136286e+02 -5.115020620e+02 1.04 -3.322273355e+02 -4.397321522e+02 -4.807811754e+02 1.06 -3.119048137e+02 -4.141354853e+02 -4.525745466e+02 1.08 -2.931068714e+02 -3.904858286e+02 -4.265247289e+02 1.10 -2.758062863e+02 -3.685263131e+02 -4.022445957e+02 1.12 -2.598212173e+02 -3.480443480e+02 -3.794849567e+02 1.14 -2.448716892e+02 -3.288555712e+02 -3.580971230e+02 1.16 -2.306873361e+02 -3.107306319e+02 -3.380210824e+02 1.18 -2.170888185e+02 -2.934849341e+02 -3.192643455e+02 1.20 -2.039535748e+02 -2.770247760e+02 -3.018341971e+02 1.22 -1.913104338e+02 -2.613901995e+02 -2.856964751e+02 1.24 -1.792872455e+02 -2.467421111e+02 -2.706914351e+02 1.26 -1.679445907e+02 -2.331704977e+02 -2.566639887e+02 1.28 -1.571834026e+02 -2.206198319e+02 -2.434552969e+02 1.30 -1.468427774e+02 -2.089100815e+02 -2.309667698e+02 1.32 -1.368369124e+02 -1.978905126e+02 -2.191394802e+02 1.34 -1.271397439e+02 -1.874480527e+02 -2.078926525e+02 1.36 -1.177373400e+02 -1.774497552e+02 -1.971453334e+02 1.38 -1.086291628e+02 -1.677641984e+02 -1.868542809e+02 1.40 -9.984631286e+01 -1.583123667e+02 -1.769849259e+02 1.42 -9.139752051e+01 -1.490479106e+02 -1.674930406e+02 1.44 -8.326307370e+01 -1.399343122e+02 -1.583004100e+02 1.46 -7.541037222e+01 -1.309423567e+02 -1.492689328e+02 1.48 -6.781836246e+01 -1.220478827e+02 -1.403453213e+02 1.50 -6.048634722e+01 -1.132444361e+02 -1.315592564e+02 1.52 -5.342223449e+01 -1.045381618e+02 -1.229558094e+02 1.54 -4.663047987e+01 -9.594424772e+01 -1.145607613e+02 1.56 -4.011269992e+01 -8.751004761e+01 -1.063789888e+02 1.58 -3.389570508e+01 -7.931897404e+01 -9.841215869e+01 1.60 -2.803931060e+01 -7.145811994e+01 -9.066944871e+01 1.62 -2.261494246e+01 -6.397897962e+01 -8.314220978e+01 1.64 -1.769078403e+01 -5.690763066e+01 -7.581071665e+01 1.66 -1.330442505e+01 -5.027253562e+01 -6.867177086e+01 1.68 -9.626354345e+00 -4.408864101e+01 -6.174616719e+01 1.70 -6.917713018e+00 -3.833644358e+01 -5.506858854e+01 1.72 -5.047253960e+00 -3.298338524e+01 -4.867423309e+01 1.74 -3.785335319e+00 -2.799293848e+01 -4.259167428e+01 1.76 -2.972342301e+00 -2.334658510e+01 -3.684970570e+01 1.78 -2.487620285e+00 -1.903625877e+01 -3.146729179e+01 1.80 -2.237456399e+00 -1.508374004e+01 -2.645180021e+01 1.82 -2.151909026e+00 -1.161131458e+01 -2.182063454e+01 1.84 -2.179245991e+00 -8.623390816e+00 -1.774825061e+01 1.86 -2.279640646e+00 -6.365333568e+00 -1.424505017e+01 1.88 -2.423688095e+00 -4.750736815e+00 -1.119958567e+01 1.90 -2.592296622e+00 -3.628714557e+00 -8.511941319e+00 1.92 -2.772517496e+00 -2.879965494e+00 -6.256610063e+00 1.94 -2.952699530e+00 -2.412736963e+00 -4.589271283e+00 1.96 -3.121937984e+00 -2.155528904e+00 -3.392137079e+00 1.98 -3.271307861e+00 -2.049844439e+00 -2.568654810e+00 2.00 -3.396427371e+00 -2.051307096e+00 -2.044750049e+00 2.02 -3.496689506e+00 -2.126570393e+00 -1.759079037e+00 2.04 -3.579534297e+00 -2.251041680e+00 -1.656779729e+00 2.06 -3.653509229e+00 -2.406078520e+00 -1.688677275e+00 2.08 -3.723548036e+00 -2.576710788e+00 -1.812306815e+00 2.10 -3.791911400e+00 -2.751658059e+00 -1.993175365e+00 2.12 -3.857416067e+00 -2.925192732e+00 -2.205612997e+00 2.14 -3.919285599e+00 -3.094276902e+00 -2.430971703e+00 2.16 -3.976370338e+00 -3.254102098e+00 -2.655146343e+00 2.18 -4.027193701e+00 -3.399884715e+00 -2.867013699e+00 2.20 -4.070284800e+00 -3.529228519e+00 -3.057284408e+00 2.22 -4.104192116e+00 -3.643000660e+00 -3.222181729e+00 2.24 -4.127734783e+00 -3.744205445e+00 -3.367286243e+00 2.26 -4.140417699e+00 -3.835117438e+00 -3.498409372e+00 2.28 -4.142836587e+00 -3.916397224e+00 -3.620070366e+00 2.30 -4.135583212e+00 -3.987386352e+00 -3.733083787e+00 2.32 -4.119006070e+00 -4.047430295e+00 -3.835690753e+00 2.34 -4.093255557e+00 -4.096185797e+00 -3.926801812e+00 2.36 -4.058398513e+00 -4.133726379e+00 -4.005861921e+00 2.38 -4.014732639e+00 -4.160566349e+00 -4.072625614e+00 2.40 -3.963046302e+00 -4.177447701e+00 -4.127031119e+00 2.42 -3.904528198e+00 -4.185243880e+00 -4.169235829e+00 2.44 -3.840610274e+00 -4.185053024e+00 -4.199950386e+00 2.46 -3.772742823e+00 -4.177800080e+00 -4.220564129e+00 2.48 -3.702238636e+00 -4.164372254e+00 -4.232674712e+00 2.50 -3.630317447e+00 -4.146028417e+00 -4.238289447e+00 2.52 -3.557878319e+00 -4.123521092e+00 -4.238405897e+00 2.54 -3.485502733e+00 -4.096958605e+00 -4.232806122e+00 2.56 -3.413793753e+00 -4.066388287e+00 -4.220965019e+00 2.58 -3.343281820e+00 -4.031884969e+00 -4.202162404e+00 2.60 -3.274556191e+00 -3.993709483e+00 -4.176370125e+00 2.62 -3.208269641e+00 -3.952164736e+00 -4.144237857e+00 2.64 -3.144985783e+00 -3.907522568e+00 -4.106446683e+00 2.66 -3.085169888e+00 -3.860038868e+00 -4.063820513e+00 2.68 -3.028976091e+00 -3.809822590e+00 -4.017303934e+00 2.70 -2.976245492e+00 -3.756924581e+00 -3.967880795e+00 2.72 -2.926654250e+00 -3.701425460e+00 -3.916459652e+00 2.74 -2.878730897e+00 -3.643411944e+00 -3.863755233e+00 2.76 -2.827044954e+00 -3.582965125e+00 -3.810205876e+00 2.78 -2.766534580e+00 -3.520304789e+00 -3.755987077e+00 2.80 -2.693668168e+00 -3.455824642e+00 -3.701243475e+00 2.82 -2.606005820e+00 -3.390005915e+00 -3.646109147e+00 2.84 -2.501930700e+00 -3.323367573e+00 -3.590698098e+00 2.86 -2.380399399e+00 -3.256449089e+00 -3.535161862e+00 2.88 -2.240552938e+00 -3.189761062e+00 -3.479684204e+00 2.90 -2.081597781e+00 -3.123764800e+00 -3.424457491e+00 2.92 -1.902932048e+00 -3.058776979e+00 -3.369650357e+00 2.94 -1.704556530e+00 -2.994830659e+00 -3.315375314e+00 2.96 -1.490981292e+00 -2.931902578e+00 -3.261721939e+00 2.98 -1.394306396e+00 -2.870040699e+00 -3.208800971e+00 3.00 -1.318234840e+00 -2.809392389e+00 -3.156797665e+00 3.02 -1.243722178e+00 -2.749736829e+00 -3.105909366e+00 3.04 -1.171440375e+00 -2.688278623e+00 -3.055271025e+00 3.06 -1.101826978e+00 -2.621380308e+00 -3.002322463e+00 3.08 -1.035060528e+00 -2.545401382e+00 -2.944485047e+00 3.10 -9.710980003e-01 -2.456710330e+00 -2.879348569e+00 3.12 -9.097830113e-01 -2.351830910e+00 -2.804815530e+00 3.14 -8.508652528e-01 -2.227684709e+00 -2.719078015e+00 3.16 -7.941533055e-01 -2.081649874e+00 -2.620625468e+00 3.18 -7.396214487e-01 -1.911359753e+00 -2.508323628e+00 3.20 -6.873331351e-01 -1.714659584e+00 -2.381375615e+00 3.22 -6.373746380e-01 -1.491396436e+00 -2.239412731e+00 3.24 -5.898363744e-01 -1.319684364e+00 -2.082876643e+00 3.26 -5.447730072e-01 -1.255229997e+00 -1.912913565e+00 3.28 -5.021848720e-01 -1.192669718e+00 -1.730984666e+00 3.30 -4.620285090e-01 -1.131844549e+00 -1.540512270e+00 3.32 -4.242223236e-01 -1.072574584e+00 -1.376361984e+00 3.34 -3.886543052e-01 -1.014707276e+00 -1.297871157e+00 3.36 -3.551923691e-01 -9.581622806e-01 -1.221502687e+00 3.38 -3.237096161e-01 -9.029484899e-01 -1.147626966e+00 3.40 -2.940915162e-01 -8.491674559e-01 -1.076458553e+00 3.42 -2.662217255e-01 -7.970185242e-01 -1.008150886e+00 3.44 -2.400139881e-01 -7.467150958e-01 -9.428119107e-01 3.46 -2.154335779e-01 -6.984415055e-01 -8.805113914e-01 3.48 -1.924291452e-01 -6.523341396e-01 -8.212876242e-01 3.50 -1.709451033e-01 -6.084752120e-01 -7.651530194e-01 3.52 -1.509267471e-01 -5.668968273e-01 -7.120986001e-01 3.54 -1.323209100e-01 -5.275915980e-01 -6.620982514e-01 3.56 -1.150763238e-01 -4.905249783e-01 -6.151119741e-01 3.58 -9.914351084e-02 -4.556362355e-01 -5.710883968e-01 3.60 -8.447548705e-02 -4.228389027e-01 -5.299669476e-01 3.62 -7.102741172e-02 -3.920412483e-01 -4.916787172e-01 3.64 -5.875556737e-02 -3.631500848e-01 -4.561385926e-01 3.66 -4.761377695e-02 -3.360845735e-01 -4.232233281e-01 3.68 -3.754691691e-02 -3.107695534e-01 -3.927951251e-01 3.70 -2.843798277e-02 -2.871294985e-01 -3.647088737e-01 3.72 -2.021621669e-02 -2.650886083e-01 -3.388136761e-01 3.74 -1.286172178e-02 -2.445713848e-01 -3.149490559e-01 3.76 -6.381760491e-03 -2.255026955e-01 -2.929449449e-01 3.78 -8.000177505e-04 -2.078081732e-01 -2.726245876e-01 3.80 3.865702326e-03 -1.914141365e-01 -2.538094579e-01 3.82 7.612359205e-03 -1.762479751e-01 -2.363267915e-01 3.84 1.045318145e-02 -1.622379497e-01 -2.200178374e-01 3.86 1.241494175e-02 -1.493141831e-01 -2.047466924e-01 3.88 1.352910361e-02 -1.374133657e-01 -1.904124808e-01 3.90 1.384158773e-02 -1.264756591e-01 -1.769440594e-01 3.92 1.343504492e-02 -1.164419391e-01 -1.642956781e-01 3.94 1.239881288e-02 -1.072549454e-01 -1.524534672e-01 3.96 1.081905256e-02 -9.886032935e-02 -1.414126859e-01 3.98 8.776063518e-03 -9.114577316e-02 -1.311657083e-01 4.00 6.342617138e-03 -8.395060561e-02 -1.216965053e-01 4.02 3.582666432e-03 -7.718041973e-02 -1.129781367e-01 4.04 5.513411349e-04 -7.079364629e-02 -1.049726361e-01 4.06 -2.705989243e-03 -6.478261689e-02 -9.763191541e-02 4.08 -6.157901860e-03 -5.915907922e-02 -9.090040721e-02 4.10 -9.760490086e-03 -5.394266373e-02 -8.471724791e-02 4.12 -1.346202366e-02 -4.915221698e-02 -7.901796811e-02 4.14 -1.721152344e-02 -4.479595666e-02 -7.373091476e-02 4.16 -2.095742716e-02 -4.086436019e-02 -6.878150896e-02 4.18 -2.464803482e-02 -3.733470498e-02 -6.409594537e-02 4.20 -2.823273186e-02 -3.417587206e-02 -5.960886299e-02 4.22 -3.166950575e-02 -3.137311828e-02 -5.530001520e-02 4.24 -3.491881134e-02 -2.890907945e-02 -5.116440136e-02 4.26 -3.794167682e-02 -2.675575180e-02 -4.719759452e-02 4.28 -4.071254692e-02 -2.487649577e-02 -4.339620642e-02 4.30 -4.321652725e-02 -2.322823303e-02 -3.974094480e-02 4.32 -4.543857843e-02 -2.176401497e-02 -3.621454430e-02 4.34 -4.736334515e-02 -2.043547582e-02 -3.281095255e-02 4.36 -4.897498632e-02 -1.919508953e-02 -2.953183402e-02 4.38 -5.025723185e-02 -1.799855077e-02 -2.638353876e-02 4.40 -5.119350855e-02 -1.680663555e-02 -2.337474179e-02 4.42 -5.176697513e-02 -1.558708965e-02 -2.051474321e-02 4.44 -5.196079486e-02 -1.431615854e-02 -1.781233550e-02 4.46 -5.175833901e-02 -1.297953102e-02 -1.527455162e-02 4.48 -5.114339537e-02 -1.157340732e-02 -1.290662446e-02 4.50 -5.010040564e-02 -1.010460356e-02 -1.071135421e-02 4.52 -4.861848645e-02 -8.590811359e-03 -8.689258002e-03 4.54 -4.671394226e-02 -7.037347462e-03 -6.839203783e-03 4.56 -4.441492008e-02 -5.333571590e-03 -5.159833765e-03 4.58 -4.175136691e-02 -3.346731472e-03 -3.648732709e-03 4.60 -3.875579661e-02 -9.571616015e-04 -2.302531869e-03 4.62 -3.546435394e-02 1.907210004e-03 -1.117298598e-03 4.64 -3.191734151e-02 5.238994393e-03 -8.892676605e-05 4.66 -2.816041033e-02 8.939709374e-03 7.862405286e-04 4.68 -2.424643214e-02 1.282463274e-02 1.511449100e-03 4.70 -2.023668059e-02 1.664653983e-02 2.088912466e-03 4.72 -1.619926050e-02 2.013624009e-02 2.520025356e-03 4.74 -1.220903030e-02 2.304910654e-02 2.804887620e-03 4.76 -8.341713233e-03 2.520643555e-02 2.942873825e-03 4.78 -4.658944094e-03 2.652439048e-02 2.939783589e-03 4.80 -1.217701496e-03 2.701300047e-02 2.807976140e-03 4.82 1.942944138e-03 2.674951326e-02 2.559462036e-03 4.84 4.809867277e-03 2.585996962e-02 2.205860837e-03 4.86 7.357033900e-03 2.449215687e-02 1.758763801e-03 4.88 9.549878175e-03 2.279150122e-02 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