# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-2 # implementation = 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1 # composition = HHeW2 # 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 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 2.255600639e+02 2.255600639e+02 1.00 2.095422199e+02 2.095422199e+02 1.02 1.947124404e+02 1.947124404e+02 1.04 1.811728812e+02 1.811728812e+02 1.06 1.684504552e+02 1.684504552e+02 1.08 1.563582257e+02 1.563582257e+02 1.10 1.449089556e+02 1.449089556e+02 1.12 1.340739820e+02 1.340739820e+02 1.14 1.238155853e+02 1.238155853e+02 1.16 1.141172752e+02 1.141172752e+02 1.18 1.048936421e+02 1.048936421e+02 1.20 9.612645012e+01 9.612645012e+01 1.22 8.783305111e+01 8.783305111e+01 1.24 8.002814244e+01 8.002814244e+01 1.26 7.277558798e+01 7.277558798e+01 1.28 6.606961475e+01 6.606961475e+01 1.30 5.986094693e+01 5.986094693e+01 1.32 5.416270718e+01 5.416270718e+01 1.34 4.895236748e+01 4.895236748e+01 1.36 4.413696021e+01 4.413696021e+01 1.38 3.966252802e+01 3.966252802e+01 1.40 3.551095747e+01 3.551095747e+01 1.42 3.166098067e+01 3.166098067e+01 1.44 2.808513136e+01 2.808513136e+01 1.46 2.476955073e+01 2.476955073e+01 1.48 2.170296896e+01 2.170296896e+01 1.50 1.886296909e+01 1.886296909e+01 1.52 1.621704215e+01 1.621704215e+01 1.54 1.375317665e+01 1.375317665e+01 1.56 1.146756608e+01 1.146756608e+01 1.58 9.356690549e+00 9.356690549e+00 1.60 7.431800788e+00 7.431800788e+00 1.62 5.741655228e+00 5.741655228e+00 1.64 4.283100740e+00 4.283100740e+00 1.66 2.992227734e+00 2.992227734e+00 1.68 1.826035118e+00 1.826035118e+00 1.70 7.654869405e-01 7.654869405e-01 1.72 -2.044969622e-01 -2.044969622e-01 1.74 -1.097170575e+00 -1.097170575e+00 1.76 -1.903267075e+00 -1.903267075e+00 1.78 -2.618804473e+00 -2.618804473e+00 1.80 -3.248209219e+00 -3.248209219e+00 1.82 -3.796959112e+00 -3.796959112e+00 1.84 -4.274051124e+00 -4.274051124e+00 1.86 -4.688994721e+00 -4.688994721e+00 1.88 -5.050953356e+00 -5.050953356e+00 1.90 -5.369088492e+00 -5.369088492e+00 1.92 -5.650829069e+00 -5.650829069e+00 1.94 -5.903702032e+00 -5.903702032e+00 1.96 -6.134672411e+00 -6.134672411e+00 1.98 -6.346264835e+00 -6.346264835e+00 2.00 -6.542370322e+00 -6.542370322e+00 2.02 -6.724475290e+00 -6.724475290e+00 2.04 -6.888178361e+00 -6.888178361e+00 2.06 -7.033951112e+00 -7.033951112e+00 2.08 -7.162800822e+00 -7.162800822e+00 2.10 -7.275815937e+00 -7.275815937e+00 2.12 -7.377709604e+00 -7.377709604e+00 2.14 -7.475392785e+00 -7.475392785e+00 2.16 -7.570863689e+00 -7.570863689e+00 2.18 -7.665144275e+00 -7.665144275e+00 2.20 -7.757903350e+00 -7.757903350e+00 2.22 -7.848423193e+00 -7.848423193e+00 2.24 -7.935212822e+00 -7.935212822e+00 2.26 -8.010016428e+00 -8.010016428e+00 2.28 -8.062515363e+00 -8.062515363e+00 2.30 -8.087295622e+00 -8.087295622e+00 2.32 -8.092326359e+00 -8.092326359e+00 2.34 -8.087844596e+00 -8.087844596e+00 2.36 -8.080697535e+00 -8.080697535e+00 2.38 -8.072603261e+00 -8.072603261e+00 2.40 -8.063908185e+00 -8.063908185e+00 2.42 -8.054594790e+00 -8.054594790e+00 2.44 -8.044708456e+00 -8.044708456e+00 2.46 -8.034303414e+00 -8.034303414e+00 2.48 -8.022724125e+00 -8.022724125e+00 2.50 -8.008934296e+00 -8.008934296e+00 2.52 -7.992370742e+00 -7.992370742e+00 2.54 -7.972030759e+00 -7.972030759e+00 2.56 -7.946755556e+00 -7.946755556e+00 2.58 -7.915922667e+00 -7.915922667e+00 2.60 -7.879482290e+00 -7.879482290e+00 2.62 -7.836986998e+00 -7.836986998e+00 2.64 -7.787911587e+00 -7.787911587e+00 2.66 -7.731722446e+00 -7.731722446e+00 2.68 -7.668126769e+00 -7.668126769e+00 2.70 -7.597097750e+00 -7.597097750e+00 2.72 -7.519017499e+00 -7.519017499e+00 2.74 -7.435162531e+00 -7.435162531e+00 2.76 -7.346530975e+00 -7.346530975e+00 2.78 -7.253589807e+00 -7.253589807e+00 2.80 -7.156766620e+00 -7.156766620e+00 2.82 -7.056472041e+00 -7.056472041e+00 2.84 -6.953098509e+00 -6.953098509e+00 2.86 -6.847019014e+00 -6.847019014e+00 2.88 -6.738585841e+00 -6.738585841e+00 2.90 -6.628233116e+00 -6.628233116e+00 2.92 -6.516712133e+00 -6.516712133e+00 2.94 -6.404819068e+00 -6.404819068e+00 2.96 -6.293323803e+00 -6.293323803e+00 2.98 -6.182968325e+00 -6.182968325e+00 3.00 -6.074464666e+00 -6.074464666e+00 3.02 -5.968235177e+00 -5.968235177e+00 3.04 -5.863974896e+00 -5.863974896e+00 3.06 -5.761258501e+00 -5.761258501e+00 3.08 -5.659585673e+00 -5.659585673e+00 3.10 -5.558395814e+00 -5.558395814e+00 3.12 -5.457151141e+00 -5.457151141e+00 3.14 -5.355574269e+00 -5.355574269e+00 3.16 -5.253706866e+00 -5.253706866e+00 3.18 -5.151633283e+00 -5.151633283e+00 3.20 -5.049437168e+00 -5.049437168e+00 3.22 -4.947201404e+00 -4.947201404e+00 3.24 -4.845008033e+00 -4.845008033e+00 3.26 -4.742938210e+00 -4.742938210e+00 3.28 -4.641071880e+00 -4.641071880e+00 3.30 -4.539479583e+00 -4.539479583e+00 3.32 -4.438214482e+00 -4.438214482e+00 3.34 -4.337794672e+00 -4.337794672e+00 3.36 -4.238989318e+00 -4.238989318e+00 3.38 -4.141933729e+00 -4.141933729e+00 3.40 -4.046516022e+00 -4.046516022e+00 3.42 -3.952621571e+00 -3.952621571e+00 3.44 -3.860133938e+00 -3.860133938e+00 3.46 -3.768934556e+00 -3.768934556e+00 3.48 -3.678902652e+00 -3.678902652e+00 3.50 -3.589915113e+00 -3.589915113e+00 3.52 -3.501847579e+00 -3.501847579e+00 3.54 -3.414580003e+00 -3.414580003e+00 3.56 -3.327994249e+00 -3.327994249e+00 3.58 -3.241972511e+00 -3.241972511e+00 3.60 -3.156397673e+00 -3.156397673e+00 3.62 -3.071151681e+00 -3.071151681e+00 3.64 -2.986162150e+00 -2.986162150e+00 3.66 -2.901448074e+00 -2.901448074e+00 3.68 -2.817048477e+00 -2.817048477e+00 3.70 -2.733075877e+00 -2.733075877e+00 3.72 -2.649385658e+00 -2.649385658e+00 3.74 -2.566140371e+00 -2.566140371e+00 3.76 -2.483576079e+00 -2.483576079e+00 3.78 -2.402208554e+00 -2.402208554e+00 3.80 -2.320026318e+00 -2.320026318e+00 3.82 -2.236308716e+00 -2.236308716e+00 3.84 -2.156911393e+00 -2.156911393e+00 3.86 -2.082698142e+00 -2.082698142e+00 3.88 -2.008041977e+00 -2.008041977e+00 3.90 -1.930217499e+00 -1.930217499e+00 3.92 -1.849906525e+00 -1.849906525e+00 3.94 -1.766750973e+00 -1.766750973e+00 3.96 -1.681326949e+00 -1.681326949e+00 3.98 -1.594004529e+00 -1.594004529e+00 4.00 -1.507318892e+00 -1.507318892e+00 4.02 -1.424383606e+00 -1.424383606e+00 4.04 -1.346638846e+00 -1.346638846e+00 4.06 -1.274497604e+00 -1.274497604e+00 4.08 -1.207791001e+00 -1.207791001e+00 4.10 -1.146096395e+00 -1.146096395e+00 4.12 -1.088919092e+00 -1.088919092e+00 4.14 -1.035745502e+00 -1.035745502e+00 4.16 -9.860856950e-01 -9.860856950e-01 4.18 -9.394870321e-01 -9.394870321e-01 4.20 -8.955303310e-01 -8.955303310e-01 4.22 -8.538201771e-01 -8.538201771e-01 4.24 -8.139716912e-01 -8.139716912e-01 4.26 -7.756151851e-01 -7.756151851e-01 4.28 -7.385607412e-01 -7.385607412e-01 4.30 -7.026878406e-01 -7.026878406e-01 4.32 -6.679890431e-01 -6.679890431e-01 4.34 -6.342725443e-01 -6.342725443e-01 4.36 -6.013991998e-01 -6.013991998e-01 4.38 -5.694053402e-01 -5.694053402e-01 4.40 -5.385809593e-01 -5.385809593e-01 4.42 -5.087107463e-01 -5.087107463e-01 4.44 -4.773371585e-01 -4.773371585e-01 4.46 -4.455616815e-01 -4.455616815e-01 4.48 -4.187873771e-01 -4.187873771e-01 4.50 -3.960968966e-01 -3.960968966e-01 4.52 -3.723217430e-01 -3.723217430e-01 4.54 -3.453124083e-01 -3.453124083e-01 4.56 -3.157243696e-01 -3.157243696e-01 4.58 -2.831332550e-01 -2.831332550e-01 4.60 -2.479671312e-01 -2.479671312e-01 4.62 -2.105631281e-01 -2.105631281e-01 4.64 -1.726513195e-01 -1.726513195e-01 4.66 -1.372829340e-01 -1.372829340e-01 4.68 -1.059850825e-01 -1.059850825e-01 4.70 -7.932143588e-02 -7.932143588e-02 4.72 -5.737610169e-02 -5.737610169e-02 4.74 -3.992516352e-02 -3.992516352e-02 4.76 -2.651451925e-02 -2.651451925e-02 4.78 -1.657373545e-02 -1.657373545e-02 4.80 -9.535949292e-03 -9.535949292e-03 4.82 -4.862424401e-03 -4.862424401e-03 4.84 -2.046058679e-03 -2.046058679e-03 4.86 -6.054225459e-04 -6.054225459e-04 4.88 -7.563988650e-05 -7.563988650e-05 4.90 2.703444409e-10 2.703444409e-10 4.92 0.000000000e+00 0.000000000e+00 4.94 0.000000000e+00 0.000000000e+00 4.96 0.000000000e+00 0.000000000e+00 4.98 0.000000000e+00 0.000000000e+00 5.00 0.000000000e+00 0.000000000e+00 5.02 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 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 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00