# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Cu-Ti-Cr # implementation = 2025--Sharifi-H--Cu-Ti-Cr--LAMMPS--ipr1 # composition = CrCu2Ti # 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 2025-07-01 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 4.173163184e+02 4.173163184e+02 1.00 3.971949780e+02 3.971949780e+02 1.02 3.774645877e+02 3.774645877e+02 1.04 3.581149299e+02 3.581149299e+02 1.06 3.391631363e+02 3.391631363e+02 1.08 3.206425283e+02 3.206425283e+02 1.10 3.025779973e+02 3.025779973e+02 1.12 2.849580671e+02 2.849580671e+02 1.14 2.678628145e+02 2.678628145e+02 1.16 2.513617720e+02 2.513617720e+02 1.18 2.355047192e+02 2.355047192e+02 1.20 2.203251171e+02 2.203251171e+02 1.22 2.058430111e+02 2.058430111e+02 1.24 1.920674820e+02 1.920674820e+02 1.26 1.789987167e+02 1.789987167e+02 1.28 1.666297544e+02 1.666297544e+02 1.30 1.549479537e+02 1.549479537e+02 1.32 1.439362255e+02 1.439362255e+02 1.34 1.335740816e+02 1.335740816e+02 1.36 1.238385176e+02 1.238385176e+02 1.38 1.147047267e+02 1.147047267e+02 1.40 1.061466914e+02 1.061466914e+02 1.42 9.813767719e+01 9.813767719e+01 1.44 9.065063818e+01 9.065063818e+01 1.46 8.365854783e+01 8.365854783e+01 1.48 7.713466622e+01 7.713466622e+01 1.50 7.105275378e+01 7.105275378e+01 1.52 6.538723922e+01 6.538723922e+01 1.54 6.011334819e+01 6.011334819e+01 1.56 5.520718297e+01 5.520718297e+01 1.58 5.064580335e+01 5.064580335e+01 1.60 4.640729493e+01 4.640729493e+01 1.62 4.247079593e+01 4.247079593e+01 1.64 3.881650719e+01 3.881650719e+01 1.66 3.542569253e+01 3.542569253e+01 1.68 3.228066849e+01 3.228066849e+01 1.70 2.936478579e+01 2.936478579e+01 1.72 2.666240404e+01 2.666240404e+01 1.74 2.415886130e+01 2.415886130e+01 1.76 2.184043951e+01 2.184043951e+01 1.78 1.969432594e+01 1.969432594e+01 1.80 1.770858222e+01 1.770858222e+01 1.82 1.587210782e+01 1.587210782e+01 1.84 1.417453585e+01 1.417453585e+01 1.86 1.260614021e+01 1.260614021e+01 1.88 1.115779457e+01 1.115779457e+01 1.90 9.820954029e+00 9.820954029e+00 1.92 8.587635226e+00 8.587635226e+00 1.94 7.450394377e+00 7.450394377e+00 1.96 6.402303997e+00 6.402303997e+00 1.98 5.436928408e+00 5.436928408e+00 2.00 4.548295640e+00 4.548295640e+00 2.02 3.730865744e+00 3.730865744e+00 2.04 2.979501914e+00 2.979501914e+00 2.06 2.289438371e+00 2.289438371e+00 2.08 1.656247202e+00 1.656247202e+00 2.10 1.075813462e+00 1.075813462e+00 2.12 5.443131112e-01 5.443131112e-01 2.14 5.819249586e-02 5.819249586e-02 2.16 -3.858507052e-01 -3.858507052e-01 2.18 -7.908851491e-01 -7.908851491e-01 2.20 -1.159760651e+00 -1.159760651e+00 2.22 -1.495101613e+00 -1.495101613e+00 2.24 -1.799336533e+00 -1.799336533e+00 2.26 -2.074736526e+00 -2.074736526e+00 2.28 -2.323416223e+00 -2.323416223e+00 2.30 -2.547342770e+00 -2.547342770e+00 2.32 -2.748345959e+00 -2.748345959e+00 2.34 -2.928127685e+00 -2.928127685e+00 2.36 -3.088270791e+00 -3.088270791e+00 2.38 -3.230247334e+00 -3.230247334e+00 2.40 -3.355426258e+00 -3.355426258e+00 2.42 -3.465080533e+00 -3.465080533e+00 2.44 -3.560393753e+00 -3.560393753e+00 2.46 -3.642466218e+00 -3.642466218e+00 2.48 -3.712320576e+00 -3.712320576e+00 2.50 -3.770907501e+00 -3.770907501e+00 2.52 -3.819120641e+00 -3.819120641e+00 2.54 -3.857798504e+00 -3.857798504e+00 2.56 -3.887716379e+00 -3.887716379e+00 2.58 -3.909591050e+00 -3.909591050e+00 2.60 -3.924085393e+00 -3.924085393e+00 2.62 -3.931812291e+00 -3.931812291e+00 2.64 -3.933338275e+00 -3.933338275e+00 2.66 -3.929186905e+00 -3.929186905e+00 2.68 -3.919841899e+00 -3.919841899e+00 2.70 -3.905750038e+00 -3.905750038e+00 2.72 -3.887323850e+00 -3.887323850e+00 2.74 -3.864944108e+00 -3.864944108e+00 2.76 -3.838962152e+00 -3.838962152e+00 2.78 -3.809702056e+00 -3.809702056e+00 2.80 -3.777462652e+00 -3.777462652e+00 2.82 -3.742519431e+00 -3.742519431e+00 2.84 -3.705126327e+00 -3.705126327e+00 2.86 -3.665517413e+00 -3.665517413e+00 2.88 -3.623908506e+00 -3.623908506e+00 2.90 -3.580498718e+00 -3.580498718e+00 2.92 -3.535471942e+00 -3.535471942e+00 2.94 -3.488998312e+00 -3.488998312e+00 2.96 -3.441235644e+00 -3.441235644e+00 2.98 -3.392330862e+00 -3.392330862e+00 3.00 -3.342421444e+00 -3.342421444e+00 3.02 -3.291623175e+00 -3.291623175e+00 3.04 -3.239895126e+00 -3.239895126e+00 3.06 -3.187311813e+00 -3.187311813e+00 3.08 -3.134641222e+00 -3.134641222e+00 3.10 -3.081570489e+00 -3.081570489e+00 3.12 -3.028203006e+00 -3.028203006e+00 3.14 -2.974651298e+00 -2.974651298e+00 3.16 -2.921029649e+00 -2.921029649e+00 3.18 -2.867454864e+00 -2.867454864e+00 3.20 -2.814046584e+00 -2.814046584e+00 3.22 -2.760927033e+00 -2.760927033e+00 3.24 -2.708220089e+00 -2.708220089e+00 3.26 -2.656049608e+00 -2.656049608e+00 3.28 -2.604536974e+00 -2.604536974e+00 3.30 -2.553797976e+00 -2.553797976e+00 3.32 -2.503939180e+00 -2.503939180e+00 3.34 -2.455054105e+00 -2.455054105e+00 3.36 -2.407219563e+00 -2.407219563e+00 3.38 -2.360492600e+00 -2.360492600e+00 3.40 -2.314908434e+00 -2.314908434e+00 3.42 -2.270479708e+00 -2.270479708e+00 3.44 -2.227197221e+00 -2.227197221e+00 3.46 -2.185032130e+00 -2.185032130e+00 3.48 -2.143939410e+00 -2.143939410e+00 3.50 -2.103862218e+00 -2.103862218e+00 3.52 -2.064736693e+00 -2.064736693e+00 3.54 -2.026496713e+00 -2.026496713e+00 3.56 -1.989078154e+00 -1.989078154e+00 3.58 -1.952422307e+00 -1.952422307e+00 3.60 -1.916478248e+00 -1.916478248e+00 3.62 -1.881204110e+00 -1.881204110e+00 3.64 -1.846567320e+00 -1.846567320e+00 3.66 -1.812544009e+00 -1.812544009e+00 3.68 -1.779117831e+00 -1.779117831e+00 3.70 -1.746278483e+00 -1.746278483e+00 3.72 -1.714020154e+00 -1.714020154e+00 3.74 -1.682340105e+00 -1.682340105e+00 3.76 -1.651237484e+00 -1.651237484e+00 3.78 -1.620712429e+00 -1.620712429e+00 3.80 -1.590765442e+00 -1.590765442e+00 3.82 -1.561396991e+00 -1.561396991e+00 3.84 -1.532607266e+00 -1.532607266e+00 3.86 -1.504396054e+00 -1.504396054e+00 3.88 -1.476762668e+00 -1.476762668e+00 3.90 -1.449705902e+00 -1.449705902e+00 3.92 -1.423224006e+00 -1.423224006e+00 3.94 -1.397314654e+00 -1.397314654e+00 3.96 -1.371974914e+00 -1.371974914e+00 3.98 -1.347201204e+00 -1.347201204e+00 4.00 -1.322989250e+00 -1.322989250e+00 4.02 -1.299334030e+00 -1.299334030e+00 4.04 -1.276229711e+00 -1.276229711e+00 4.06 -1.253669587e+00 -1.253669587e+00 4.08 -1.231646001e+00 -1.231646001e+00 4.10 -1.210150267e+00 -1.210150267e+00 4.12 -1.189172588e+00 -1.189172588e+00 4.14 -1.168701972e+00 -1.168701972e+00 4.16 -1.148726151e+00 -1.148726151e+00 4.18 -1.129231501e+00 -1.129231501e+00 4.20 -1.110202971e+00 -1.110202971e+00 4.22 -1.091624031e+00 -1.091624031e+00 4.24 -1.073476632e+00 -1.073476632e+00 4.26 -1.055835114e+00 -1.055835114e+00 4.28 -1.040595075e+00 -1.040595075e+00 4.30 -1.032536651e+00 -1.032536651e+00 4.32 -1.029953999e+00 -1.029953999e+00 4.34 -1.016240390e+00 -1.016240390e+00 4.36 -9.994593612e-01 -9.994593612e-01 4.38 -9.828221424e-01 -9.828221424e-01 4.40 -9.663114917e-01 -9.663114917e-01 4.42 -9.499127564e-01 -9.499127564e-01 4.44 -9.336142035e-01 -9.336142035e-01 4.46 -9.174072654e-01 -9.174072654e-01 4.48 -9.012866817e-01 -9.012866817e-01 4.50 -8.852505255e-01 -8.852505255e-01 4.52 -8.693001066e-01 -8.693001066e-01 4.54 -8.534397536e-01 -8.534397536e-01 4.56 -8.376764859e-01 -8.376764859e-01 4.58 -8.220195921e-01 -8.220195921e-01 4.60 -8.064801388e-01 -8.064801388e-01 4.62 -7.910704383e-01 -7.910704383e-01 4.64 -7.758035047e-01 -7.758035047e-01 4.66 -7.606925273e-01 -7.606925273e-01 4.68 -7.457503893e-01 -7.457503893e-01 4.70 -7.309892504e-01 -7.309892504e-01 4.72 -7.164202108e-01 -7.164202108e-01 4.74 -7.020530639e-01 -7.020530639e-01 4.76 -6.878961389e-01 -6.878961389e-01 4.78 -6.739562302e-01 -6.739562302e-01 4.80 -6.602386019e-01 -6.602386019e-01 4.82 -6.467470568e-01 -6.467470568e-01 4.84 -6.334840531e-01 -6.334840531e-01 4.86 -6.204508533e-01 -6.204508533e-01 4.88 -6.076476913e-01 -6.076476913e-01 4.90 -5.950739438e-01 -5.950739438e-01 4.92 -5.813385955e-01 -5.813385955e-01 4.94 -5.488950137e-01 -5.488950137e-01 4.96 -4.529786732e-01 -4.529786732e-01 4.98 -2.413009880e-01 -2.413009880e-01 5.00 -1.086312370e-22 -1.087599747e-22 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