# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Sikorski-E-L-Cusentino-M-A-McCarthy-M-J-et-al--W-Zr-C # implementation = 2023--Sikorski-E-L--W-Zr-C--LAMMPS--ipr1 # composition = C2WZr # 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 2023-04-18 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 3.312142387e+03 3.312142387e+03 0.96 2.761433073e+03 2.761433073e+03 0.98 2.319030386e+03 2.319030386e+03 1.00 1.944527074e+03 1.944527074e+03 1.02 1.637390975e+03 1.637390975e+03 1.04 1.387794095e+03 1.387794095e+03 1.06 1.168561661e+03 1.168561661e+03 1.08 9.740761272e+02 9.740761272e+02 1.10 8.061477477e+02 8.061477477e+02 1.12 6.654702429e+02 6.654702429e+02 1.14 5.526323938e+02 5.526323938e+02 1.16 4.613792277e+02 4.613792277e+02 1.18 3.871669057e+02 3.871669057e+02 1.20 3.267249395e+02 3.267249395e+02 1.22 2.789699238e+02 2.789699238e+02 1.24 2.414201602e+02 2.414201602e+02 1.26 2.118794704e+02 2.118794704e+02 1.28 1.884897012e+02 1.884897012e+02 1.30 1.685540121e+02 1.685540121e+02 1.32 1.510445434e+02 1.510445434e+02 1.34 1.357479897e+02 1.357479897e+02 1.36 1.225268650e+02 1.225268650e+02 1.38 1.110087995e+02 1.110087995e+02 1.40 1.008926557e+02 1.008926557e+02 1.42 9.201859304e+01 9.201859304e+01 1.44 8.417660487e+01 8.417660487e+01 1.46 7.705442571e+01 7.705442571e+01 1.48 7.012044427e+01 7.012044427e+01 1.50 6.332524131e+01 6.332524131e+01 1.52 5.673360432e+01 5.673360432e+01 1.54 5.046651949e+01 5.046651949e+01 1.56 4.459041260e+01 4.459041260e+01 1.58 3.908082696e+01 3.908082696e+01 1.60 3.392204796e+01 3.392204796e+01 1.62 2.921014106e+01 2.921014106e+01 1.64 2.497739934e+01 2.497739934e+01 1.66 2.124823773e+01 2.124823773e+01 1.68 1.805866243e+01 1.805866243e+01 1.70 1.540982905e+01 1.540982905e+01 1.72 1.325346258e+01 1.325346258e+01 1.74 1.142752239e+01 1.142752239e+01 1.76 9.885381616e+00 9.885381616e+00 1.78 8.600861870e+00 8.600861870e+00 1.80 7.537507710e+00 7.537507710e+00 1.82 6.650832391e+00 6.650832391e+00 1.84 5.890458478e+00 5.890458478e+00 1.86 5.202844648e+00 5.202844648e+00 1.88 4.532516676e+00 4.532516676e+00 1.90 3.820341716e+00 3.820341716e+00 1.92 3.056139375e+00 3.056139375e+00 1.94 2.271571997e+00 2.271571997e+00 1.96 1.501989381e+00 1.501989381e+00 1.98 7.794684940e-01 7.794684940e-01 2.00 1.281232277e-01 1.281232277e-01 2.02 -4.380559618e-01 -4.380559618e-01 2.04 -9.160790189e-01 -9.160790189e-01 2.06 -1.316687318e+00 -1.316687318e+00 2.08 -1.655808690e+00 -1.655808690e+00 2.10 -1.950804828e+00 -1.950804828e+00 2.12 -2.217330037e+00 -2.217330037e+00 2.14 -2.467708741e+00 -2.467708741e+00 2.16 -2.710551988e+00 -2.710551988e+00 2.18 -2.951320723e+00 -2.951320723e+00 2.20 -3.193353564e+00 -3.193353564e+00 2.22 -3.438842788e+00 -3.438842788e+00 2.24 -3.689349151e+00 -3.689349151e+00 2.26 -3.941056758e+00 -3.941056758e+00 2.28 -4.167882512e+00 -4.167882512e+00 2.30 -4.366838866e+00 -4.366838866e+00 2.32 -4.536982348e+00 -4.536982348e+00 2.34 -4.680744115e+00 -4.680744115e+00 2.36 -4.801098132e+00 -4.801098132e+00 2.38 -4.900843825e+00 -4.900843825e+00 2.40 -4.982443164e+00 -4.982443164e+00 2.42 -5.047893581e+00 -5.047893581e+00 2.44 -5.098508980e+00 -5.098508980e+00 2.46 -5.134633156e+00 -5.134633156e+00 2.48 -5.158554505e+00 -5.158554505e+00 2.50 -5.172706072e+00 -5.172706072e+00 2.52 -5.179232526e+00 -5.179232526e+00 2.54 -5.180016960e+00 -5.180016960e+00 2.56 -5.176703467e+00 -5.176703467e+00 2.58 -5.170704033e+00 -5.170704033e+00 2.60 -5.163184703e+00 -5.163184703e+00 2.62 -5.155032917e+00 -5.155032917e+00 2.64 -5.146814093e+00 -5.146814093e+00 2.66 -5.138729582e+00 -5.138729582e+00 2.68 -5.130589499e+00 -5.130589499e+00 2.70 -5.121812365e+00 -5.121812365e+00 2.72 -5.111460229e+00 -5.111460229e+00 2.74 -5.099798740e+00 -5.099798740e+00 2.76 -5.087447516e+00 -5.087447516e+00 2.78 -5.073953001e+00 -5.073953001e+00 2.80 -5.058902255e+00 -5.058902255e+00 2.82 -5.041957617e+00 -5.041957617e+00 2.84 -5.022879949e+00 -5.022879949e+00 2.86 -5.001539173e+00 -5.001539173e+00 2.88 -4.977911688e+00 -4.977911688e+00 2.90 -4.951494700e+00 -4.951494700e+00 2.92 -4.921395174e+00 -4.921395174e+00 2.94 -4.887714925e+00 -4.887714925e+00 2.96 -4.850606450e+00 -4.850606450e+00 2.98 -4.810213162e+00 -4.810213162e+00 3.00 -4.766626090e+00 -4.766626090e+00 3.02 -4.719844043e+00 -4.719844043e+00 3.04 -4.669740975e+00 -4.669740975e+00 3.06 -4.616043924e+00 -4.616043924e+00 3.08 -4.558324279e+00 -4.558324279e+00 3.10 -4.496004259e+00 -4.496004259e+00 3.12 -4.428379454e+00 -4.428379454e+00 3.14 -4.354657071e+00 -4.354657071e+00 3.16 -4.274008262e+00 -4.274008262e+00 3.18 -4.185631652e+00 -4.185631652e+00 3.20 -4.088824048e+00 -4.088824048e+00 3.22 -3.983053366e+00 -3.983053366e+00 3.24 -3.868054392e+00 -3.868054392e+00 3.26 -3.746532495e+00 -3.746532495e+00 3.28 -3.620774712e+00 -3.620774712e+00 3.30 -3.491499882e+00 -3.491499882e+00 3.32 -3.359533479e+00 -3.359533479e+00 3.34 -3.225780961e+00 -3.225780961e+00 3.36 -3.091196869e+00 -3.091196869e+00 3.38 -2.956751203e+00 -2.956751203e+00 3.40 -2.823394810e+00 -2.823394810e+00 3.42 -2.692025600e+00 -2.692025600e+00 3.44 -2.563457371e+00 -2.563457371e+00 3.46 -2.438392881e+00 -2.438392881e+00 3.48 -2.317402591e+00 -2.317402591e+00 3.50 -2.200910121e+00 -2.200910121e+00 3.52 -2.089185122e+00 -2.089185122e+00 3.54 -1.982343781e+00 -1.982343781e+00 3.56 -1.880356738e+00 -1.880356738e+00 3.58 -1.783063797e+00 -1.783063797e+00 3.60 -1.690194378e+00 -1.690194378e+00 3.62 -1.601392401e+00 -1.601392401e+00 3.64 -1.516244064e+00 -1.516244064e+00 3.66 -1.434306859e+00 -1.434306859e+00 3.68 -1.355138188e+00 -1.355138188e+00 3.70 -1.278322049e+00 -1.278322049e+00 3.72 -1.203492439e+00 -1.203492439e+00 3.74 -1.130352423e+00 -1.130352423e+00 3.76 -1.058688130e+00 -1.058688130e+00 3.78 -9.883772819e-01 -9.883772819e-01 3.80 -9.193922369e-01 -9.193922369e-01 3.82 -8.517978416e-01 -8.517978416e-01 3.84 -7.857446890e-01 -7.857446890e-01 3.86 -7.214585953e-01 -7.214585953e-01 3.88 -6.592272713e-01 -6.592272713e-01 3.90 -5.990001891e-01 -5.990001891e-01 3.92 -5.402256746e-01 -5.402256746e-01 3.94 -4.832660799e-01 -4.832660799e-01 3.96 -4.285095750e-01 -4.285095750e-01 3.98 -3.763147261e-01 -3.763147261e-01 4.00 -3.270002076e-01 -3.270002076e-01 4.02 -2.808376283e-01 -2.808376283e-01 4.04 -2.380475377e-01 -2.380475377e-01 4.06 -1.987985012e-01 -1.987985012e-01 4.08 -1.632089741e-01 -1.632089741e-01 4.10 -1.313515814e-01 -1.313515814e-01 4.12 -1.032593241e-01 -1.032593241e-01 4.14 -7.893317986e-02 -7.893317986e-02 4.16 -5.835054771e-02 -5.835054771e-02 4.18 -4.147399685e-02 -4.147399685e-02 4.20 -2.825981495e-02 -2.825981495e-02 4.22 -1.854758274e-02 -1.854758274e-02 4.24 -1.108180839e-02 -1.108180839e-02 4.26 -5.530678780e-03 -5.530678780e-03 4.28 -1.890252350e-03 -1.890252350e-03 4.30 -1.583673686e-04 -1.583673686e-04 4.32 -1.104936155e-15 -1.104936155e-15 4.34 -1.104936155e-15 -1.104936155e-15 4.36 -1.104936155e-15 -1.104936155e-15 4.38 -1.104936155e-15 -1.104936155e-15 4.40 -1.104936155e-15 -1.104936155e-15 4.42 -1.104936155e-15 -1.104936155e-15 4.44 -1.104936155e-15 -1.104936155e-15 4.46 -1.104936155e-15 -1.104936155e-15 4.48 -1.104936155e-15 -1.104936155e-15 4.50 -1.104936155e-15 -1.104936155e-15 4.52 -1.104936155e-15 -1.104936155e-15 4.54 -1.104936155e-15 -1.104936155e-15 4.56 -1.104936155e-15 -1.104936155e-15 4.58 -1.104936155e-15 -1.104936155e-15 4.60 -1.104936155e-15 -1.104936155e-15 4.62 -1.104936155e-15 -1.104936155e-15 4.64 -1.104936155e-15 -1.104936155e-15 4.66 -1.104936155e-15 -1.104936155e-15 4.68 -1.104936155e-15 -1.104936155e-15 4.70 -1.104936155e-15 -1.104936155e-15 4.72 -1.104936155e-15 -1.104936155e-15 4.74 -1.104936155e-15 -1.104936155e-15 4.76 -1.104936155e-15 -1.104936155e-15 4.78 -1.104936155e-15 -1.104936155e-15 4.80 -1.104936155e-15 -1.104936155e-15 4.82 -1.104936155e-15 -1.104936155e-15 4.84 -1.104936155e-15 -1.104936155e-15 4.86 -1.104936155e-15 -1.104936155e-15 4.88 -1.104936155e-15 -1.104936155e-15 4.90 -1.104936155e-15 -1.104936155e-15 4.92 -1.104936155e-15 -1.104936155e-15 4.94 -1.104936155e-15 -1.104936155e-15 4.96 -1.104936155e-15 -1.104936155e-15 4.98 -1.104936155e-15 -1.104936155e-15 5.00 -1.104936155e-15 -1.104936155e-15 5.02 -1.104936155e-15 -1.104936155e-15 5.04 -1.104936155e-15 -1.104936155e-15 5.06 -1.104936155e-15 -1.104936155e-15 5.08 -1.104936155e-15 -1.104936155e-15 5.10 -1.104936155e-15 -1.104936155e-15 5.12 -1.104936155e-15 -1.104936155e-15 5.14 -1.104936155e-15 -1.104936155e-15 5.16 -1.104936155e-15 -1.104936155e-15 5.18 -1.104936155e-15 -1.104936155e-15 5.20 -1.104936155e-15 -1.104936155e-15 5.22 -1.104936155e-15 -1.104936155e-15 5.24 -1.104936155e-15 -1.104936155e-15 5.26 -1.104936155e-15 -1.104936155e-15 5.28 -1.104936155e-15 -1.104936155e-15 5.30 -1.104936155e-15 -1.104936155e-15 5.32 -1.104936155e-15 -1.104936155e-15 5.34 -1.104936155e-15 -1.104936155e-15 5.36 -1.104936155e-15 -1.104936155e-15 5.38 -1.104936155e-15 -1.104936155e-15 5.40 -1.104936155e-15 -1.104936155e-15 5.42 -1.104936155e-15 -1.104936155e-15 5.44 -1.104936155e-15 -1.104936155e-15 5.46 -1.104936155e-15 -1.104936155e-15 5.48 -1.104936155e-15 -1.104936155e-15 5.50 -1.104936155e-15 -1.104936155e-15 5.52 -1.104936155e-15 -1.104936155e-15 5.54 -1.104936155e-15 -1.104936155e-15 5.56 -1.104936155e-15 -1.104936155e-15 5.58 -1.104936155e-15 -1.104936155e-15 5.60 -1.104936155e-15 -1.104936155e-15 5.62 -1.104936155e-15 -1.104936155e-15 5.64 -1.104936155e-15 -1.104936155e-15 5.66 -1.104936155e-15 -1.104936155e-15 5.68 -1.104936155e-15 -1.104936155e-15 5.70 -1.104936155e-15 -1.104936155e-15 5.72 -1.104936155e-15 -1.104936155e-15 5.74 -1.104936155e-15 -1.104936155e-15 5.76 -1.104936155e-15 -1.104936155e-15 5.78 -1.104936155e-15 -1.104936155e-15 5.80 -1.104936155e-15 -1.104936155e-15 5.82 -1.104936155e-15 -1.104936155e-15 5.84 -1.104936155e-15 -1.104936155e-15 5.86 -1.104936155e-15 -1.104936155e-15 5.88 -1.104936155e-15 -1.104936155e-15 5.90 -1.104936155e-15 -1.104936155e-15 5.92 -1.104936155e-15 -1.104936155e-15 5.94 -1.104936155e-15 -1.104936155e-15 5.96 -1.104936155e-15 -1.104936155e-15 5.98 -1.104936155e-15 -1.104936155e-15 6.00 -1.104936155e-15 -1.104936155e-15