# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Chen-Y-Fang-J-Liao-X-et-al--W-Ta-He # implementation = 2021--Chen-Y--W-Ta-He--LAMMPS--ipr1 # composition = He2TaW # 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 2022-12-14 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 nan nan 1.00 8.231552667e+02 8.231552667e+02 1.02 7.447161198e+02 7.447161198e+02 1.04 6.749767886e+02 6.749767886e+02 1.06 6.128336861e+02 6.128336861e+02 1.08 5.573984575e+02 5.573984575e+02 1.10 5.078390525e+02 5.078390525e+02 1.12 4.634293269e+02 4.634293269e+02 1.14 4.235263092e+02 4.235263092e+02 1.16 3.875438611e+02 3.875438611e+02 1.18 3.549855723e+02 3.549855723e+02 1.20 3.254413272e+02 3.254413272e+02 1.22 2.985484153e+02 2.985484153e+02 1.24 2.741941149e+02 2.741941149e+02 1.26 2.518819028e+02 2.518819028e+02 1.28 2.313375040e+02 2.313375040e+02 1.30 2.124139637e+02 2.124139637e+02 1.32 1.943460762e+02 1.943460762e+02 1.34 1.777674378e+02 1.777674378e+02 1.36 1.625354644e+02 1.625354644e+02 1.38 1.485237645e+02 1.485237645e+02 1.40 1.356239902e+02 1.356239902e+02 1.42 1.237358293e+02 1.237358293e+02 1.44 1.127714701e+02 1.127714701e+02 1.46 1.026529965e+02 1.026529965e+02 1.48 9.330897557e+01 9.330897557e+01 1.50 8.467671834e+01 8.467671834e+01 1.52 7.670361154e+01 7.670361154e+01 1.54 6.934018993e+01 6.934018993e+01 1.56 6.253690458e+01 6.253690458e+01 1.58 5.624561445e+01 5.624561445e+01 1.60 5.042293645e+01 5.042293645e+01 1.62 4.503230802e+01 4.503230802e+01 1.64 4.007437441e+01 4.007437441e+01 1.66 3.555307532e+01 3.555307532e+01 1.68 3.144095166e+01 3.144095166e+01 1.70 2.770463890e+01 2.770463890e+01 1.72 2.431006960e+01 2.431006960e+01 1.74 2.127073998e+01 2.127073998e+01 1.76 1.856762166e+01 1.856762166e+01 1.78 1.610638932e+01 1.610638932e+01 1.80 1.386721513e+01 1.386721513e+01 1.82 1.183246886e+01 1.183246886e+01 1.84 9.989738942e+00 9.989738942e+00 1.86 8.328193111e+00 8.328193111e+00 1.88 6.838553380e+00 6.838553380e+00 1.90 5.512046377e+00 5.512046377e+00 1.92 4.340073417e+00 4.340073417e+00 1.94 3.314459185e+00 3.314459185e+00 1.96 2.427186888e+00 2.427186888e+00 1.98 1.670193687e+00 1.670193687e+00 2.00 1.033603101e+00 1.033603101e+00 2.02 5.069473945e-01 5.069473945e-01 2.04 7.495438359e-02 7.495438359e-02 2.06 -2.780511043e-01 -2.780511043e-01 2.08 -5.666192566e-01 -5.666192566e-01 2.10 -8.037632781e-01 -8.037632781e-01 2.12 -1.000103944e+00 -1.000103944e+00 2.14 -1.164841261e+00 -1.164841261e+00 2.16 -1.305932735e+00 -1.305932735e+00 2.18 -1.429694952e+00 -1.429694952e+00 2.20 -1.539585889e+00 -1.539585889e+00 2.22 -1.636292211e+00 -1.636292211e+00 2.24 -1.717563256e+00 -1.717563256e+00 2.26 -1.780392265e+00 -1.780392265e+00 2.28 -1.824781928e+00 -1.824781928e+00 2.30 -1.854341137e+00 -1.854341137e+00 2.32 -1.872819140e+00 -1.872819140e+00 2.34 -1.883918453e+00 -1.883918453e+00 2.36 -1.890812350e+00 -1.890812350e+00 2.38 -1.895080661e+00 -1.895080661e+00 2.40 -1.897968365e+00 -1.897968365e+00 2.42 -1.900624974e+00 -1.900624974e+00 2.44 -1.903956143e+00 -1.903956143e+00 2.46 -1.908506019e+00 -1.908506019e+00 2.48 -1.914295429e+00 -1.914295429e+00 2.50 -1.921231373e+00 -1.921231373e+00 2.52 -1.929162590e+00 -1.929162590e+00 2.54 -1.937896113e+00 -1.937896113e+00 2.56 -1.947206942e+00 -1.947206942e+00 2.58 -1.956819342e+00 -1.956819342e+00 2.60 -1.966494623e+00 -1.966494623e+00 2.62 -1.976003998e+00 -1.976003998e+00 2.64 -1.984902317e+00 -1.984902317e+00 2.66 -1.992646018e+00 -1.992646018e+00 2.68 -1.998616163e+00 -1.998616163e+00 2.70 -2.002157218e+00 -2.002157218e+00 2.72 -2.002771676e+00 -2.002771676e+00 2.74 -2.000055531e+00 -2.000055531e+00 2.76 -1.993596813e+00 -1.993596813e+00 2.78 -1.983000857e+00 -1.983000857e+00 2.80 -1.968119292e+00 -1.968119292e+00 2.82 -1.949152216e+00 -1.949152216e+00 2.84 -1.926494244e+00 -1.926494244e+00 2.86 -1.900479124e+00 -1.900479124e+00 2.88 -1.871477405e+00 -1.871477405e+00 2.90 -1.839896150e+00 -1.839896150e+00 2.92 -1.806219542e+00 -1.806219542e+00 2.94 -1.770945619e+00 -1.770945619e+00 2.96 -1.734552518e+00 -1.734552518e+00 2.98 -1.697368226e+00 -1.697368226e+00 3.00 -1.659649158e+00 -1.659649158e+00 3.02 -1.621628328e+00 -1.621628328e+00 3.04 -1.583452349e+00 -1.583452349e+00 3.06 -1.545247300e+00 -1.545247300e+00 3.08 -1.507139025e+00 -1.507139025e+00 3.10 -1.469250285e+00 -1.469250285e+00 3.12 -1.431703194e+00 -1.431703194e+00 3.14 -1.394590662e+00 -1.394590662e+00 3.16 -1.357917776e+00 -1.357917776e+00 3.18 -1.321672563e+00 -1.321672563e+00 3.20 -1.285841522e+00 -1.285841522e+00 3.22 -1.250415100e+00 -1.250415100e+00 3.24 -1.215414566e+00 -1.215414566e+00 3.26 -1.180861216e+00 -1.180861216e+00 3.28 -1.146784912e+00 -1.146784912e+00 3.30 -1.113221720e+00 -1.113221720e+00 3.32 -1.080193219e+00 -1.080193219e+00 3.34 -1.047704757e+00 -1.047704757e+00 3.36 -1.015764625e+00 -1.015764625e+00 3.38 -9.843857503e-01 -9.843857503e-01 3.40 -9.535864749e-01 -9.535864749e-01 3.42 -9.233816410e-01 -9.233816410e-01 3.44 -8.936633008e-01 -8.936633008e-01 3.46 -8.646079105e-01 -8.646079105e-01 3.48 -8.361222996e-01 -8.361222996e-01 3.50 -8.081570687e-01 -8.081570687e-01 3.52 -7.806368980e-01 -7.806368980e-01 3.54 -7.534867951e-01 -7.534867951e-01 3.56 -7.266321651e-01 -7.266321651e-01 3.58 -7.000036572e-01 -7.000036572e-01 3.60 -6.735377853e-01 -6.735377853e-01 3.62 -6.471712453e-01 -6.471712453e-01 3.64 -6.208392175e-01 -6.208392175e-01 3.66 -5.944981355e-01 -5.944981355e-01 3.68 -5.681620459e-01 -5.681620459e-01 3.70 -5.418547365e-01 -5.418547365e-01 3.72 -5.156010647e-01 -5.156010647e-01 3.74 -4.894349588e-01 -4.894349588e-01 3.76 -4.633901532e-01 -4.633901532e-01 3.78 -4.374889404e-01 -4.374889404e-01 3.80 -4.117884247e-01 -4.117884247e-01 3.82 -3.862776426e-01 -3.862776426e-01 3.84 -3.609097850e-01 -3.609097850e-01 3.86 -3.351455002e-01 -3.351455002e-01 3.88 -3.112228082e-01 -3.112228082e-01 3.90 -2.910767294e-01 -2.910767294e-01 3.92 -2.712225101e-01 -2.712225101e-01 3.94 -2.467719695e-01 -2.467719695e-01 3.96 -2.162933512e-01 -2.162933512e-01 3.98 -1.807046887e-01 -1.807046887e-01 4.00 -1.446197606e-01 -1.446197606e-01 4.02 -1.114879106e-01 -1.114879106e-01 4.04 -8.290564281e-02 -8.290564281e-02 4.06 -5.934315518e-02 -5.934315518e-02 4.08 -4.063587747e-02 -4.063587747e-02 4.10 -2.630201261e-02 -2.630201261e-02 4.12 -1.573534829e-02 -1.573534829e-02 4.14 -8.311104655e-03 -8.311104655e-03 4.16 -3.434442083e-03 -3.434442083e-03 4.18 -5.536384774e-04 -5.536384774e-04 4.20 8.455193714e-04 8.455193714e-04 4.22 1.250950009e-03 1.250950009e-03 4.24 1.136652301e-03 1.136652301e-03 4.26 9.278037064e-04 9.278037064e-04 4.28 7.477373798e-04 7.477373798e-04 4.30 5.935667626e-04 5.935667626e-04 4.32 4.619749743e-04 4.619749743e-04 4.34 3.496843145e-04 3.496843145e-04 4.36 2.543486030e-04 2.543486030e-04 4.38 1.745682869e-04 1.745682869e-04 4.40 1.089860352e-04 1.089860352e-04 4.42 5.624437954e-05 5.624437954e-05 4.44 1.498572103e-05 1.498572103e-05 4.46 -1.614766417e-05 -1.614766417e-05 4.48 -3.851361902e-05 -3.851361902e-05 4.50 -5.347010023e-05 -5.347010023e-05 4.52 -6.237517314e-05 -6.237517314e-05 4.54 -6.658700680e-05 -6.658700680e-05 4.56 -6.746386931e-05 -6.746386931e-05 4.58 -6.636412339e-05 -6.636412339e-05 4.60 -6.461728256e-05 -6.461728256e-05 4.62 -6.289805001e-05 -6.289805001e-05 4.64 -6.123221237e-05 -6.123221237e-05 4.66 -5.961787511e-05 -5.961787511e-05 4.68 -5.805321912e-05 -5.805321912e-05 4.70 -5.653649740e-05 -5.653649740e-05 4.72 -5.506603191e-05 -5.506603191e-05 4.74 -5.364021056e-05 -5.364021056e-05 4.76 -5.225748436e-05 -5.225748436e-05 4.78 -5.091636468e-05 -5.091636468e-05 4.80 -4.961542066e-05 -4.961542066e-05 4.82 -4.835327671e-05 -4.835327671e-05 4.84 -4.712861018e-05 -4.712861018e-05 4.86 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 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 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