# 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 = Cr2FeNi # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 8.972696218e+03 8.972696218e+03 1.00 8.114957663e+03 8.114957663e+03 1.02 7.337941819e+03 7.337941819e+03 1.04 6.637330780e+03 6.637330780e+03 1.06 6.007150571e+03 6.007150571e+03 1.08 5.439391237e+03 5.439391237e+03 1.10 4.923362745e+03 4.923362745e+03 1.12 4.448495103e+03 4.448495103e+03 1.14 4.009780734e+03 4.009780734e+03 1.16 3.603695971e+03 3.603695971e+03 1.18 3.227008234e+03 3.227008234e+03 1.20 2.876703622e+03 2.876703622e+03 1.22 2.550332271e+03 2.550332271e+03 1.24 2.245909880e+03 2.245909880e+03 1.26 1.961639365e+03 1.961639365e+03 1.28 1.695804853e+03 1.695804853e+03 1.30 1.454060064e+03 1.454060064e+03 1.32 1.250724877e+03 1.250724877e+03 1.34 1.079730572e+03 1.079730572e+03 1.36 9.353482894e+02 9.353482894e+02 1.38 8.126569193e+02 8.126569193e+02 1.40 7.075876549e+02 7.075876549e+02 1.42 6.172036361e+02 6.172036361e+02 1.44 5.391811191e+02 5.391811191e+02 1.46 4.715951776e+02 4.715951776e+02 1.48 4.128498713e+02 4.128498713e+02 1.50 3.616332203e+02 3.616332203e+02 1.52 3.168682277e+02 3.168682277e+02 1.54 2.776534144e+02 2.776534144e+02 1.56 2.432466559e+02 2.432466559e+02 1.58 2.130264360e+02 2.130264360e+02 1.60 1.864651939e+02 1.864651939e+02 1.62 1.631096188e+02 1.631096188e+02 1.64 1.425700704e+02 1.425700704e+02 1.66 1.245105890e+02 1.245105890e+02 1.68 1.086372410e+02 1.086372410e+02 1.70 9.469108352e+01 9.469108352e+01 1.72 8.244210684e+01 8.244210684e+01 1.74 7.168599569e+01 7.168599569e+01 1.76 6.224471295e+01 6.224471295e+01 1.78 5.396293912e+01 5.396293912e+01 1.80 4.670206086e+01 4.670206086e+01 1.82 4.034201709e+01 4.034201709e+01 1.84 3.479038637e+01 3.479038637e+01 1.86 2.997497585e+01 2.997497585e+01 1.88 2.583477498e+01 2.583477498e+01 1.90 2.230544311e+01 2.230544311e+01 1.92 1.931884645e+01 1.931884645e+01 1.94 1.674682590e+01 1.674682590e+01 1.96 1.443754216e+01 1.443754216e+01 1.98 1.231576284e+01 1.231576284e+01 2.00 1.036425387e+01 1.036425387e+01 2.02 8.571331374e+00 8.571331374e+00 2.04 6.931269781e+00 6.931269781e+00 2.06 5.441496445e+00 5.441496445e+00 2.08 4.100450653e+00 4.100450653e+00 2.10 2.907304087e+00 2.907304087e+00 2.12 1.859867132e+00 1.859867132e+00 2.14 9.487317213e-01 9.487317213e-01 2.16 1.624136979e-01 1.624136979e-01 2.18 -5.121200580e-01 -5.121200580e-01 2.20 -1.088275447e+00 -1.088275447e+00 2.22 -1.579152682e+00 -1.579152682e+00 2.24 -1.997601168e+00 -1.997601168e+00 2.26 -2.356295938e+00 -2.356295938e+00 2.28 -2.667685080e+00 -2.667685080e+00 2.30 -2.941306081e+00 -2.941306081e+00 2.32 -3.178027963e+00 -3.178027963e+00 2.34 -3.379502202e+00 -3.379502202e+00 2.36 -3.547774623e+00 -3.547774623e+00 2.38 -3.684284747e+00 -3.684284747e+00 2.40 -3.790213256e+00 -3.790213256e+00 2.42 -3.867277393e+00 -3.867277393e+00 2.44 -3.919566563e+00 -3.919566563e+00 2.46 -3.951726408e+00 -3.951726408e+00 2.48 -3.968357767e+00 -3.968357767e+00 2.50 -3.974022714e+00 -3.974022714e+00 2.52 -3.972598143e+00 -3.972598143e+00 2.54 -3.965429669e+00 -3.965429669e+00 2.56 -3.953291245e+00 -3.953291245e+00 2.58 -3.936870612e+00 -3.936870612e+00 2.60 -3.916842166e+00 -3.916842166e+00 2.62 -3.893932646e+00 -3.893932646e+00 2.64 -3.868741896e+00 -3.868741896e+00 2.66 -3.841396946e+00 -3.841396946e+00 2.68 -3.811965951e+00 -3.811965951e+00 2.70 -3.780516055e+00 -3.780516055e+00 2.72 -3.747112366e+00 -3.747112366e+00 2.74 -3.711817130e+00 -3.711817130e+00 2.76 -3.674690185e+00 -3.674690185e+00 2.78 -3.635789147e+00 -3.635789147e+00 2.80 -3.595169920e+00 -3.595169920e+00 2.82 -3.552915777e+00 -3.552915777e+00 2.84 -3.509223648e+00 -3.509223648e+00 2.86 -3.464318412e+00 -3.464318412e+00 2.88 -3.418380327e+00 -3.418380327e+00 2.90 -3.371463049e+00 -3.371463049e+00 2.92 -3.323597718e+00 -3.323597718e+00 2.94 -3.274896282e+00 -3.274896282e+00 2.96 -3.225537210e+00 -3.225537210e+00 2.98 -3.175699690e+00 -3.175699690e+00 3.00 -3.125564331e+00 -3.125564331e+00 3.02 -3.075327518e+00 -3.075327518e+00 3.04 -3.025194330e+00 -3.025194330e+00 3.06 -2.975369365e+00 -2.975369365e+00 3.08 -2.926020750e+00 -2.926020750e+00 3.10 -2.877172836e+00 -2.877172836e+00 3.12 -2.828813065e+00 -2.828813065e+00 3.14 -2.780934071e+00 -2.780934071e+00 3.16 -2.733569864e+00 -2.733569864e+00 3.18 -2.686771100e+00 -2.686771100e+00 3.20 -2.640600003e+00 -2.640600003e+00 3.22 -2.595134567e+00 -2.595134567e+00 3.24 -2.550449658e+00 -2.550449658e+00 3.26 -2.506532893e+00 -2.506532893e+00 3.28 -2.463294959e+00 -2.463294959e+00 3.30 -2.420643375e+00 -2.420643375e+00 3.32 -2.378458832e+00 -2.378458832e+00 3.34 -2.336586356e+00 -2.336586356e+00 3.36 -2.294848056e+00 -2.294848056e+00 3.38 -2.253084421e+00 -2.253084421e+00 3.40 -2.211197961e+00 -2.211197961e+00 3.42 -2.169101267e+00 -2.169101267e+00 3.44 -2.126706904e+00 -2.126706904e+00 3.46 -2.083927322e+00 -2.083927322e+00 3.48 -2.040674767e+00 -2.040674767e+00 3.50 -1.996861171e+00 -1.996861171e+00 3.52 -1.952398047e+00 -1.952398047e+00 3.54 -1.907196363e+00 -1.907196363e+00 3.56 -1.861167599e+00 -1.861167599e+00 3.58 -1.814255175e+00 -1.814255175e+00 3.60 -1.766479252e+00 -1.766479252e+00 3.62 -1.718025783e+00 -1.718025783e+00 3.64 -1.669122058e+00 -1.669122058e+00 3.66 -1.619995778e+00 -1.619995778e+00 3.68 -1.570878474e+00 -1.570878474e+00 3.70 -1.522039026e+00 -1.522039026e+00 3.72 -1.473768894e+00 -1.473768894e+00 3.74 -1.426356014e+00 -1.426356014e+00 3.76 -1.380022754e+00 -1.380022754e+00 3.78 -1.334936950e+00 -1.334936950e+00 3.80 -1.291264504e+00 -1.291264504e+00 3.82 -1.249170849e+00 -1.249170849e+00 3.84 -1.208820842e+00 -1.208820842e+00 3.86 -1.170334817e+00 -1.170334817e+00 3.88 -1.133657341e+00 -1.133657341e+00 3.90 -1.098688080e+00 -1.098688080e+00 3.92 -1.065325264e+00 -1.065325264e+00 3.94 -1.033465414e+00 -1.033465414e+00 3.96 -1.003003076e+00 -1.003003076e+00 3.98 -9.738305339e-01 -9.738305339e-01 4.00 -9.458374841e-01 -9.458374841e-01 4.02 -9.189106575e-01 -9.189106575e-01 4.04 -8.929334479e-01 -8.929334479e-01 4.06 -8.677809659e-01 -8.677809659e-01 4.08 -8.433017974e-01 -8.433017974e-01 4.10 -8.193326666e-01 -8.193326666e-01 4.12 -7.957338348e-01 -7.957338348e-01 4.14 -7.724782770e-01 -7.724782770e-01 4.16 -7.495657217e-01 -7.495657217e-01 4.18 -7.269963421e-01 -7.269963421e-01 4.20 -7.047683774e-01 -7.047683774e-01 4.22 -6.828801955e-01 -6.828801955e-01 4.24 -6.613272336e-01 -6.613272336e-01 4.26 -6.401068225e-01 -6.401068225e-01 4.28 -6.192086560e-01 -6.192086560e-01 4.30 -5.986292598e-01 -5.986292598e-01 4.32 -5.783540694e-01 -5.783540694e-01 4.34 -5.583679015e-01 -5.583679015e-01 4.36 -5.386653658e-01 -5.386653658e-01 4.38 -5.192134808e-01 -5.192134808e-01 4.40 -4.999858729e-01 -4.999858729e-01 4.42 -4.809713254e-01 -4.809713254e-01 4.44 -4.621515725e-01 -4.621515725e-01 4.46 -4.432743093e-01 -4.432743093e-01 4.48 -4.245324339e-01 -4.245324339e-01 4.50 -4.061620646e-01 -4.061620646e-01 4.52 -3.883749986e-01 -3.883749986e-01 4.54 -3.713611533e-01 -3.713611533e-01 4.56 -3.548810562e-01 -3.548810562e-01 4.58 -3.386838695e-01 -3.386838695e-01 4.60 -3.226605833e-01 -3.226605833e-01 4.62 -3.069393944e-01 -3.069393944e-01 4.64 -2.907456517e-01 -2.907456517e-01 4.66 -2.727611663e-01 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9.577666727e-12 9.577666727e-12 5.20 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 5.72 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