# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Arora-G-Bonny-G-Castin-N-Aidhy-D-S--Fe-Ni-Cr-Pd # implementation = 2021--Arora-G--Fe-Ni-Cr-Pd--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 2024-11-27 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 9.905930971e+02 nan nan 0.90 8.930357758e+02 nan nan 0.92 8.061240932e+02 nan nan 0.94 7.287623523e+02 nan nan 0.96 6.599245600e+02 nan nan 0.98 5.982860438e+02 8.991782218e+02 1.024211921e+03 1.00 5.427044885e+02 8.172285851e+02 9.346134438e+02 1.02 4.924891246e+02 7.431854925e+02 8.534002626e+02 1.04 4.470807215e+02 6.762648178e+02 7.795659161e+02 1.06 4.060019923e+02 6.157995427e+02 7.123792046e+02 1.08 3.688526716e+02 5.612704220e+02 6.512101711e+02 1.10 3.352900361e+02 5.122063449e+02 5.955279746e+02 1.12 3.049752321e+02 4.681130171e+02 5.448519394e+02 1.14 2.775983876e+02 4.285384476e+02 4.986782802e+02 1.16 2.529402456e+02 3.929073958e+02 4.565705584e+02 1.18 2.308226096e+02 3.606198580e+02 4.181719622e+02 1.20 2.110863098e+02 3.312375185e+02 3.832167825e+02 1.22 1.935105668e+02 3.045044365e+02 3.514567240e+02 1.24 1.777729835e+02 2.801804506e+02 3.226988064e+02 1.26 1.635553999e+02 2.580377555e+02 2.967898949e+02 1.28 1.506315088e+02 2.378666848e+02 2.733955832e+02 1.30 1.388378895e+02 2.194701674e+02 2.521320032e+02 1.32 1.280332181e+02 2.026785446e+02 2.326984009e+02 1.34 1.180937086e+02 1.873475184e+02 2.149358431e+02 1.36 1.089087052e+02 1.733394056e+02 1.987053641e+02 1.38 1.003925252e+02 1.605202687e+02 1.838766299e+02 1.40 9.247723921e+01 1.487680825e+02 1.703254240e+02 1.42 8.510727567e+01 1.379746372e+02 1.579180510e+02 1.44 7.823798150e+01 1.280393544e+02 1.465294041e+02 1.46 7.183082051e+01 1.188649906e+02 1.360508217e+02 1.48 6.585552102e+01 1.103548986e+02 1.263934953e+02 1.50 6.028242475e+01 1.024162501e+02 1.174782908e+02 1.52 5.507602122e+01 9.497165374e+01 1.092295731e+02 1.54 5.020174822e+01 8.795569692e+01 1.015829358e+02 1.56 4.562944783e+01 8.132357828e+01 9.448771170e+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 -1.757056586e-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 5.249630321e+00 8.927368884e+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 -2.335037165e-01 1.741999726e+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 -4.228572767e+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 -3.877388854e+00 -4.354453834e+00 -4.438501017e+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 -3.663216466e+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 -2.145748085e+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 -1.909537740e+00 -2.825447534e+00 -3.132379184e+00 3.12 -1.834531306e+00 -2.759434192e+00 -3.087808270e+00 3.14 -1.761955112e+00 -2.694506719e+00 -3.043776133e+00 3.16 -1.691938834e+00 -2.630557351e+00 -2.999846140e+00 3.18 -1.624410125e+00 -2.567476132e+00 -2.955582067e+00 3.20 -1.559283543e+00 -2.505164081e+00 -2.910548101e+00 3.22 -1.496468449e+00 -2.443538664e+00 -2.864308851e+00 3.24 -1.435868585e+00 -2.382512978e+00 -2.816429348e+00 3.26 -1.377381545e+00 -2.321911349e+00 -2.766475049e+00 3.28 -1.320898192e+00 -2.261479499e+00 -2.714011840e+00 3.30 -1.266302371e+00 -2.200959092e+00 -2.658606035e+00 3.32 -1.213492478e+00 -2.140151297e+00 -2.599916105e+00 3.34 -1.162449829e+00 -2.079069927e+00 -2.537967854e+00 3.36 -1.113081649e+00 -2.017671808e+00 -2.472878755e+00 3.38 -1.065261998e+00 -1.955925618e+00 -2.404822962e+00 3.40 -1.018961291e+00 -1.893908369e+00 -2.334137067e+00 3.42 -9.740022956e-01 -1.831711656e+00 -2.261184969e+00 3.44 -9.308196213e-01 -1.769423089e+00 -2.186330869e+00 3.46 -8.909977412e-01 -1.707125672e+00 -2.109939215e+00 3.48 -8.501702265e-01 -1.644897094e+00 -2.032374630e+00 3.50 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