# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Bonny-G-Castin-N-Terentyev-D--Fe-Ni-Cr # implementation = 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1 # 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 1.224870513e+03 nan nan 0.86 1.101797150e+03 nan nan 0.88 9.921596739e+02 nan nan 0.90 8.944382125e+02 1.327813143e+03 nan 0.92 8.073756124e+02 nan nan 0.94 7.298756851e+02 1.092330795e+03 1.236524810e+03 0.96 6.609115702e+02 9.915345783e+02 1.125442579e+03 0.98 5.991584262e+02 9.005995425e+02 1.025821008e+03 1.00 5.434737928e+02 8.185107456e+02 9.360768407e+02 1.02 4.931664862e+02 7.443401898e+02 8.547295199e+02 1.04 4.476764854e+02 6.773032221e+02 7.807716111e+02 1.06 4.065252894e+02 6.167318709e+02 7.134705517e+02 1.08 3.693114325e+02 5.621057522e+02 6.521954788e+02 1.10 3.356909665e+02 5.129524518e+02 5.964153934e+02 1.12 3.053233701e+02 4.687764265e+02 5.456494209e+02 1.14 2.778968744e+02 4.291253756e+02 4.993934191e+02 1.16 2.531915132e+02 3.934239220e+02 4.572104348e+02 1.18 2.310289316e+02 3.610718673e+02 4.187430052e+02 1.20 2.112497502e+02 3.316306149e+02 3.837245049e+02 1.22 1.936329928e+02 3.048438695e+02 3.519054940e+02 1.24 1.778561087e+02 2.804710162e+02 3.230921125e+02 1.26 1.636012871e+02 2.582836286e+02 2.971309799e+02 1.28 1.506502153e+02 2.380712408e+02 2.736875178e+02 1.30 1.388404369e+02 2.196358568e+02 2.523776943e+02 1.32 1.280278285e+02 2.028073001e+02 2.329006015e+02 1.34 1.180872668e+02 1.874410663e+02 2.150971850e+02 1.36 1.089058940e+02 1.733992784e+02 1.988283478e+02 1.38 1.003920751e+02 1.605502569e+02 1.839636114e+02 1.40 9.247723921e+01 1.487779501e+02 1.703786091e+02 1.42 8.510727567e+01 1.379730698e+02 1.579437249e+02 1.44 7.823798150e+01 1.280325439e+02 1.465373196e+02 1.46 7.183082051e+01 1.188580063e+02 1.360485866e+02 1.48 6.585552102e+01 1.103515011e+02 1.263865152e+02 1.50 6.028242475e+01 1.024155359e+02 1.174709918e+02 1.52 5.507602122e+01 9.497165374e+01 1.092254476e+02 1.54 5.020174822e+01 8.795569692e+01 1.015816407e+02 1.56 4.562944783e+01 8.132357828e+01 9.448765454e+01 1.58 4.133182692e+01 7.504744299e+01 8.789235668e+01 1.60 3.728398470e+01 6.910689628e+01 8.174551343e+01 1.62 3.346316070e+01 6.348941269e+01 7.600055217e+01 1.64 2.985007915e+01 5.818647041e+01 7.061324681e+01 1.66 2.643702461e+01 5.318966703e+01 6.554327079e+01 1.68 2.322123033e+01 4.848958637e+01 6.075151582e+01 1.70 2.019914765e+01 4.407874474e+01 5.620201604e+01 1.72 1.736696901e+01 3.994993084e+01 5.186360445e+01 1.74 1.472415972e+01 3.609449657e+01 4.771048493e+01 1.76 1.227660229e+01 3.250134899e+01 4.372430549e+01 1.78 1.002900712e+01 2.915892088e+01 3.989413021e+01 1.80 7.980324701e+00 2.605361623e+01 3.621887715e+01 1.82 6.129948275e+00 2.317118232e+01 3.270263368e+01 1.84 4.478866795e+00 2.049897814e+01 2.935137202e+01 1.86 3.026187969e+00 1.802974965e+01 2.617073326e+01 1.88 1.768501810e+00 1.575638030e+01 2.316469888e+01 1.90 7.014461531e-01 1.366221562e+01 2.033742206e+01 1.92 -1.757056585e-01 1.172692929e+01 1.769269875e+01 1.94 -8.660887921e-01 9.930309533e+00 1.523123175e+01 1.96 -1.397703569e+00 8.254615814e+00 1.295238621e+01 1.98 -1.808654700e+00 6.694631857e+00 1.085288226e+01 2.00 -2.137180675e+00 5.249630317e+00 8.927368878e+00 2.02 -2.419882349e+00 3.919115662e+00 7.170084987e+00 2.04 -2.675141787e+00 2.705814479e+00 5.577713184e+00 2.06 -2.909888992e+00 1.610438614e+00 4.146417237e+00 2.08 -3.127040714e+00 6.315958981e-01 2.870334612e+00 2.10 -3.327088277e+00 -2.335037152e-01 1.741999728e+00 2.12 -3.509826763e+00 -9.874398865e-01 7.544229908e-01 2.14 -3.674360293e+00 -1.629008405e+00 -9.363153799e-02 2.16 -3.819608334e+00 -2.156757036e+00 -8.023473536e-01 2.18 -3.944473338e+00 -2.580124286e+00 -1.383766077e+00 2.20 -4.047861203e+00 -2.917530329e+00 -1.861904330e+00 2.22 -4.129341761e+00 -3.187118163e+00 -2.261253442e+00 2.24 -4.189319551e+00 -3.406884779e+00 -2.605415010e+00 2.26 -4.228572766e+00 -3.593267918e+00 -2.914303367e+00 2.28 -4.248726238e+00 -3.753031005e+00 -3.193272572e+00 2.30 -4.252232642e+00 -3.888793612e+00 -3.442163910e+00 2.32 -4.241933965e+00 -4.002949294e+00 -3.660796802e+00 2.34 -4.220699346e+00 -4.097887871e+00 -3.848984580e+00 2.36 -4.191103735e+00 -4.175935647e+00 -4.006953786e+00 2.38 -4.154807221e+00 -4.238621226e+00 -4.135677376e+00 2.40 -4.113272725e+00 -4.286915132e+00 -4.237266336e+00 2.42 -4.067949877e+00 -4.321877777e+00 -4.314578848e+00 2.44 -4.020288315e+00 -4.344799345e+00 -4.370487097e+00 2.46 -3.971737822e+00 -4.356996435e+00 -4.407862812e+00 2.48 -3.923747153e+00 -4.359779805e+00 -4.429577247e+00 2.50 -3.877388853e+00 -4.354453833e+00 -4.438501015e+00 2.52 -3.832714504e+00 -4.342162686e+00 -4.437254120e+00 2.54 -3.789258255e+00 -4.323742033e+00 -4.427436928e+00 2.56 -3.746459568e+00 -4.300258739e+00 -4.410293374e+00 2.58 -3.703757312e+00 -4.272799242e+00 -4.387030442e+00 2.60 -3.660590061e+00 -4.242441240e+00 -4.358854314e+00 2.62 -3.616406613e+00 -4.210183605e+00 -4.326984819e+00 2.64 -3.570666485e+00 -4.176729760e+00 -4.292324133e+00 2.66 -3.522829531e+00 -4.142042148e+00 -4.255182888e+00 2.68 -3.472351244e+00 -4.105811301e+00 -4.215810242e+00 2.70 -3.418583941e+00 -4.067722308e+00 -4.174453896e+00 2.72 -3.361103069e+00 -4.027459293e+00 -4.131351588e+00 2.74 -3.300084329e+00 -3.984708941e+00 -4.086523786e+00 2.76 -3.235753577e+00 -3.939159867e+00 -4.039761972e+00 2.78 -3.168323711e+00 -3.890516881e+00 -3.990868797e+00 2.80 -3.098074258e+00 -3.838669977e+00 -3.939921861e+00 2.82 -3.025327897e+00 -3.783628675e+00 -3.887175040e+00 2.84 -2.950406167e+00 -3.725404637e+00 -3.832882228e+00 2.86 -2.873628399e+00 -3.664009717e+00 -3.777294083e+00 2.88 -2.795311405e+00 -3.599550974e+00 -3.720657734e+00 2.90 -2.715772299e+00 -3.532413415e+00 -3.663216465e+00 2.92 -2.635329362e+00 -3.463032591e+00 -3.605260746e+00 2.94 -2.554242356e+00 -3.391927766e+00 -3.547258464e+00 2.96 -2.472693011e+00 -3.319690796e+00 -3.489715913e+00 2.98 -2.390854842e+00 -3.246914848e+00 -3.433138258e+00 3.00 -2.308898265e+00 -3.174185966e+00 -3.378019571e+00 3.02 -2.227041699e+00 -3.102024224e+00 -3.324758447e+00 3.04 -2.145748084e+00 -3.030908619e+00 -3.273696904e+00 3.06 -2.065493836e+00 -2.961123326e+00 -3.224885876e+00 3.08 -1.986640635e+00 -2.892651513e+00 -3.177925909e+00 3.10 -1.909537739e+00 -2.825447534e+00 -3.132379184e+00 3.12 -1.834531305e+00 -2.759434192e+00 -3.087808270e+00 3.14 -1.761955111e+00 -2.694506719e+00 -3.043776133e+00 3.16 -1.691938831e+00 -2.630557351e+00 -2.999846140e+00 3.18 -1.624410125e+00 -2.567476132e+00 -2.955582067e+00 3.20 -1.559283536e+00 -2.505164081e+00 -2.910548101e+00 3.22 -1.496468442e+00 -2.443538664e+00 -2.864308851e+00 3.24 -1.435868571e+00 -2.382512978e+00 -2.816429348e+00 3.26 -1.377381528e+00 -2.321911349e+00 -2.766475049e+00 3.28 -1.320898221e+00 -2.261479499e+00 -2.714011840e+00 3.30 -1.266302329e+00 -2.200959092e+00 -2.658606035e+00 3.32 -1.213492521e+00 -2.140151297e+00 -2.599916105e+00 3.34 -1.162450053e+00 -2.079069927e+00 -2.537967854e+00 3.36 -1.113081645e+00 -2.017671808e+00 -2.472878755e+00 3.38 -1.065262875e+00 -1.955925617e+00 -2.404822963e+00 3.40 -1.018968809e+00 -1.893908368e+00 -2.334137067e+00 3.42 -9.741746539e-01 -1.831711656e+00 -2.261184969e+00 3.44 -9.306756379e-01 -1.769423088e+00 -2.186330869e+00 3.46 -8.892492921e-01 -1.707125670e+00 -2.109939215e+00 3.48 -8.507109163e-01 -1.644897092e+00 -2.032374629e+00 3.50 -8.099353452e-01 -1.582808885e+00 -1.954001822e+00 3.52 -7.664370743e-01 -1.520925427e+00 -1.875185473e+00 3.54 -7.248395400e-01 -1.459302733e+00 -1.796290082e+00 3.56 -6.876159131e-01 -1.397990588e+00 -1.717679785e+00 3.58 -6.548750570e-01 -1.337125488e+00 -1.639714370e+00 3.60 -6.258927689e-01 -1.276920436e+00 -1.562709283e+00 3.62 -5.997907656e-01 -1.217575662e+00 -1.486950634e+00 3.64 -5.757576794e-01 -1.159291406e+00 -1.412722258e+00 3.66 -5.530618294e-01 -1.102268517e+00 -1.340305511e+00 3.68 -5.310412048e-01 -1.046708031e+00 -1.269980658e+00 3.70 -5.094478988e-01 -9.928115506e-01 -1.202038497e+00 3.72 -4.883140366e-01 -9.407811955e-01 -1.136774123e+00 3.74 -4.676772722e-01 -8.908149687e-01 -1.074474722e+00 3.76 -4.475751606e-01 -8.430314279e-01 -1.015309868e+00 3.78 -4.280449549e-01 -7.974832670e-01 -9.593505703e-01 3.80 -4.091233809e-01 -7.541870311e-01 -9.066628078e-01 3.82 -3.908475656e-01 -7.130731367e-01 -8.573089091e-01 3.84 -3.732534731e-01 -6.754502898e-01 -8.112738553e-01 3.86 -3.563536273e-01 -6.407670423e-01 -7.685935977e-01 3.88 -3.401317862e-01 -6.060372637e-01 -7.307635983e-01 3.90 -3.245602731e-01 -5.705422225e-01 -6.950019056e-01 3.92 -3.096208492e-01 -5.360542712e-01 -6.582940863e-01 3.94 -2.952767604e-01 -5.046876508e-01 -6.218314324e-01 3.96 -2.815151759e-01 -4.771151512e-01 -5.889623105e-01 3.98 -2.682792643e-01 -4.532577485e-01 -5.608666049e-01 4.00 -2.555487832e-01 -4.325245018e-01 -5.373621324e-01 4.02 -2.433033357e-01 -4.147251654e-01 -5.177452101e-01 4.04 -2.311335813e-01 -3.996099079e-01 -5.011897345e-01 4.06 -2.193612880e-01 -3.865832117e-01 -4.868942874e-01 4.08 -2.083928321e-01 -3.743529245e-01 -4.741055278e-01 4.10 -1.985145608e-01 -3.620263855e-01 -4.620967495e-01 4.12 -1.898455236e-01 -3.490551176e-01 -4.502651179e-01 4.14 -1.810925760e-01 -3.353801884e-01 -4.384915447e-01 4.16 -1.712857407e-01 -3.213977215e-01 -4.267789579e-01 4.18 -1.599390145e-01 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