# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Jelinek-B-Groh-S-Horstemeyer-M-F-et-al--Al-Si-Mg-Cu-Fe # implementation = 2012--Jelinek-B--Al-Si-Mg-Cu-Fe--LAMMPS--ipr2 # composition = AlSFeSSiS2 # 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 3.955752457e+02 3.955752457e+02 1.00 3.677185709e+02 3.677185709e+02 1.02 3.431938064e+02 3.431938064e+02 1.04 3.232155725e+02 3.232155725e+02 1.06 3.062310995e+02 3.062310995e+02 1.08 2.911216756e+02 2.911216756e+02 1.10 2.771334176e+02 2.771334176e+02 1.12 2.637795897e+02 2.637795897e+02 1.14 2.507657773e+02 2.507657773e+02 1.16 2.379329876e+02 2.379329876e+02 1.18 2.252148650e+02 2.252148650e+02 1.20 2.126058553e+02 2.126058553e+02 1.22 2.001378594e+02 2.001378594e+02 1.24 1.878634311e+02 1.878634311e+02 1.26 1.758439540e+02 1.758439540e+02 1.28 1.641415919e+02 1.641415919e+02 1.30 1.528140548e+02 1.528140548e+02 1.32 1.419114420e+02 1.419114420e+02 1.34 1.314745876e+02 1.314745876e+02 1.36 1.215344671e+02 1.215344671e+02 1.38 1.121123334e+02 1.121123334e+02 1.40 1.032203283e+02 1.032203283e+02 1.42 9.486238120e+01 9.486238120e+01 1.44 8.703526292e+01 8.703526292e+01 1.46 7.972969172e+01 7.972969172e+01 1.48 7.293142779e+01 7.293142779e+01 1.50 6.662230992e+01 6.662230992e+01 1.52 6.078120542e+01 6.078120542e+01 1.54 5.538485969e+01 5.538485969e+01 1.56 5.040863751e+01 5.040863751e+01 1.58 4.582715671e+01 4.582715671e+01 1.60 4.161481865e+01 4.161481865e+01 1.62 3.774624238e+01 3.774624238e+01 1.64 3.419661155e+01 3.419661155e+01 1.66 3.094194354e+01 3.094194354e+01 1.68 2.795929064e+01 2.795929064e+01 1.70 2.522688298e+01 2.522688298e+01 1.72 2.272422187e+01 2.272422187e+01 1.74 2.043213240e+01 2.043213240e+01 1.76 1.833278232e+01 1.833278232e+01 1.78 1.640967409e+01 1.640967409e+01 1.80 1.464761618e+01 1.464761618e+01 1.82 1.303267804e+01 1.303267804e+01 1.84 1.155213361e+01 1.155213361e+01 1.86 1.019439675e+01 1.019439675e+01 1.88 8.948951256e+00 8.948951256e+00 1.90 7.806278360e+00 7.806278360e+00 1.92 6.757783264e+00 6.757783264e+00 1.94 5.795721522e+00 5.795721522e+00 1.96 4.913098405e+00 4.913098405e+00 1.98 4.103535954e+00 4.103535954e+00 2.00 3.361202800e+00 3.361202800e+00 2.02 2.680767129e+00 2.680767129e+00 2.04 2.057353130e+00 2.057353130e+00 2.06 1.486496996e+00 1.486496996e+00 2.08 9.641070963e-01 9.641070963e-01 2.10 4.864209953e-01 4.864209953e-01 2.12 4.997554565e-02 4.997554565e-02 2.14 -3.484177652e-01 -3.484177652e-01 2.16 -7.116953929e-01 -7.116953929e-01 2.18 -1.042562365e+00 -1.042562365e+00 2.20 -1.343511221e+00 -1.343511221e+00 2.22 -1.616839342e+00 -1.616839342e+00 2.24 -1.864664816e+00 -1.864664816e+00 2.26 -2.088941006e+00 -2.088941006e+00 2.28 -2.291469882e+00 -2.291469882e+00 2.30 -2.473914232e+00 -2.473914232e+00 2.32 -2.637808895e+00 -2.637808895e+00 2.34 -2.784571018e+00 -2.784571018e+00 2.36 -2.915509488e+00 -2.915509488e+00 2.38 -3.031833587e+00 -3.031833587e+00 2.40 -3.134660910e+00 -3.134660910e+00 2.42 -3.225024653e+00 -3.225024653e+00 2.44 -3.303880292e+00 -3.303880292e+00 2.46 -3.372111707e+00 -3.372111707e+00 2.48 -3.430536820e+00 -3.430536820e+00 2.50 -3.479912755e+00 -3.479912755e+00 2.52 -3.520940587e+00 -3.520940587e+00 2.54 -3.554269704e+00 -3.554269704e+00 2.56 -3.580501808e+00 -3.580501808e+00 2.58 -3.600194595e+00 -3.600194595e+00 2.60 -3.613865138e+00 -3.613865138e+00 2.62 -3.621992996e+00 -3.621992996e+00 2.64 -3.625023072e+00 -3.625023072e+00 2.66 -3.623368240e+00 -3.623368240e+00 2.68 -3.617411766e+00 -3.617411766e+00 2.70 -3.607509526e+00 -3.607509526e+00 2.72 -3.593992062e+00 -3.593992062e+00 2.74 -3.577166457e+00 -3.577166457e+00 2.76 -3.557318076e+00 -3.557318076e+00 2.78 -3.534712163e+00 -3.534712163e+00 2.80 -3.509595310e+00 -3.509595310e+00 2.82 -3.482196816e+00 -3.482196816e+00 2.84 -3.452729939e+00 -3.452729939e+00 2.86 -3.421393043e+00 -3.421393043e+00 2.88 -3.388370671e+00 -3.388370671e+00 2.90 -3.353834517e+00 -3.353834517e+00 2.92 -3.317944338e+00 -3.317944338e+00 2.94 -3.280848790e+00 -3.280848790e+00 2.96 -3.242686199e+00 -3.242686199e+00 2.98 -3.203585278e+00 -3.203585278e+00 3.00 -3.163665786e+00 -3.163665786e+00 3.02 -3.123039139e+00 -3.123039139e+00 3.04 -3.081808976e+00 -3.081808976e+00 3.06 -3.040071685e+00 -3.040071685e+00 3.08 -2.997916884e+00 -2.997916884e+00 3.10 -2.955427874e+00 -2.955427874e+00 3.12 -2.912682055e+00 -2.912682055e+00 3.14 -2.869751311e+00 -2.869751311e+00 3.16 -2.826702376e+00 -2.826702376e+00 3.18 -2.783597158e+00 -2.783597158e+00 3.20 -2.740493058e+00 -2.740493058e+00 3.22 -2.697443252e+00 -2.697443252e+00 3.24 -2.654496966e+00 -2.654496966e+00 3.26 -2.611699720e+00 -2.611699720e+00 3.28 -2.569093564e+00 -2.569093564e+00 3.30 -2.526717295e+00 -2.526717295e+00 3.32 -2.484606661e+00 -2.484606661e+00 3.34 -2.442794547e+00 -2.442794547e+00 3.36 -2.401311154e+00 -2.401311154e+00 3.38 -2.360184166e+00 -2.360184166e+00 3.40 -2.319438900e+00 -2.319438900e+00 3.42 -2.279098455e+00 -2.279098455e+00 3.44 -2.239183846e+00 -2.239183846e+00 3.46 -2.199714130e+00 -2.199714130e+00 3.48 -2.160706529e+00 -2.160706529e+00 3.50 -2.122176535e+00 -2.122176535e+00 3.52 -2.084138025e+00 -2.084138025e+00 3.54 -2.046603349e+00 -2.046603349e+00 3.56 -2.009583430e+00 -2.009583430e+00 3.58 -1.973087849e+00 -1.973087849e+00 3.60 -1.937124929e+00 -1.937124929e+00 3.62 -1.901701809e+00 -1.901701809e+00 3.64 -1.866824519e+00 -1.866824519e+00 3.66 -1.832498051e+00 -1.832498051e+00 3.68 -1.798726419e+00 -1.798726419e+00 3.70 -1.765512725e+00 -1.765512725e+00 3.72 -1.732859214e+00 -1.732859214e+00 3.74 -1.700767329e+00 -1.700767329e+00 3.76 -1.669237765e+00 -1.669237765e+00 3.78 -1.638270514e+00 -1.638270514e+00 3.80 -1.607864914e+00 -1.607864914e+00 3.82 -1.578019693e+00 -1.578019693e+00 3.84 -1.548733007e+00 -1.548733007e+00 3.86 -1.520002484e+00 -1.520002484e+00 3.88 -1.491825256e+00 -1.491825256e+00 3.90 -1.464197997e+00 -1.464197997e+00 3.92 -1.437116956e+00 -1.437116956e+00 3.94 -1.410577990e+00 -1.410577990e+00 3.96 -1.384576587e+00 -1.384576587e+00 3.98 -1.359107905e+00 -1.359107905e+00 4.00 -1.334166788e+00 -1.334166788e+00 4.02 -1.309747798e+00 -1.309747798e+00 4.04 -1.285845238e+00 -1.285845238e+00 4.06 -1.262453173e+00 -1.262453173e+00 4.08 -1.239565452e+00 -1.239565452e+00 4.10 -1.217175729e+00 -1.217175729e+00 4.12 -1.195277482e+00 -1.195277482e+00 4.14 -1.173864030e+00 -1.173864030e+00 4.16 -1.152928555e+00 -1.152928555e+00 4.18 -1.132464111e+00 -1.132464111e+00 4.20 -1.112463644e+00 -1.112463644e+00 4.22 -1.092920008e+00 -1.092920008e+00 4.24 -1.073825974e+00 -1.073825974e+00 4.26 -1.055174246e+00 -1.055174246e+00 4.28 -1.036957475e+00 -1.036957475e+00 4.30 -1.019168266e+00 -1.019168266e+00 4.32 -1.001799191e+00 -1.001799191e+00 4.34 -9.848428030e-01 -9.848428030e-01 4.36 -9.682916385e-01 -9.682916385e-01 4.38 -9.521382324e-01 -9.521382324e-01 4.40 -9.363751238e-01 -9.363751238e-01 4.42 -9.209948651e-01 -9.209948651e-01 4.44 -9.059900287e-01 -9.059900287e-01 4.46 -8.913532148e-01 -8.913532148e-01 4.48 -8.770770574e-01 -8.770770574e-01 4.50 -8.631542307e-01 -8.631542307e-01 4.52 -8.495774548e-01 -8.495774548e-01 4.54 -8.363395010e-01 -8.363395010e-01 4.56 -8.234331968e-01 -8.234331968e-01 4.58 -8.108514305e-01 -8.108514305e-01 4.60 -7.985871551e-01 -7.985871551e-01 4.62 -7.866333929e-01 -7.866333929e-01 4.64 -7.749832386e-01 -7.749832386e-01 4.66 -7.636298626e-01 -7.636298626e-01 4.68 -7.525665143e-01 -7.525665143e-01 4.70 -7.417865248e-01 -7.417865248e-01 4.72 -7.312833094e-01 -7.312833094e-01 4.74 -7.210503696e-01 -7.210503696e-01 4.76 -7.110813462e-01 -7.110813462e-01 4.78 -7.013716058e-01 -7.013716058e-01 4.80 -6.919180731e-01 -6.919180731e-01 4.82 -6.826756575e-01 -6.826756575e-01 4.84 -6.733728411e-01 -6.733728411e-01 4.86 -6.630394659e-01 -6.630394659e-01 4.88 -6.490863636e-01 -6.490863636e-01 4.90 -6.258552943e-01 -6.258552943e-01 4.92 -5.828451385e-01 -5.828451385e-01 4.94 -5.035992578e-01 -5.035992578e-01 4.96 -3.683525515e-01 -3.683525515e-01 4.98 -1.704812873e-01 -1.704812873e-01 5.00 -7.951537469e-23 -7.880540472e-23 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 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