# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Hale-L-M-Wong-B-M-Zimmerman-J-A-Zhou-X-W--Pd-Ag-H-Hybrid # implementation = 2013--Hale-L-M--Pd-Ag-H-Hybrid--LAMMPS--ipr1 # composition = Ag2HPd # 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 nan nan 1.00 nan nan 1.02 nan nan 1.04 1.978346217e+03 1.978346217e+03 1.06 1.838634310e+03 1.838634310e+03 1.08 1.708211167e+03 1.708211167e+03 1.10 1.585465873e+03 1.585465873e+03 1.12 1.470928022e+03 1.470928022e+03 1.14 1.363919050e+03 1.363919050e+03 1.16 1.262355443e+03 1.262355443e+03 1.18 1.165281306e+03 1.165281306e+03 1.20 1.072087798e+03 1.072087798e+03 1.22 9.827706340e+02 9.827706340e+02 1.24 8.973167644e+02 8.973167644e+02 1.26 8.160264761e+02 8.160264761e+02 1.28 7.399751443e+02 7.399751443e+02 1.30 6.695102378e+02 6.695102378e+02 1.32 6.040758133e+02 6.040758133e+02 1.34 5.429148885e+02 5.429148885e+02 1.36 4.857023305e+02 4.857023305e+02 1.38 4.328144979e+02 4.328144979e+02 1.40 3.842980501e+02 3.842980501e+02 1.42 3.393659743e+02 3.393659743e+02 1.44 2.975425071e+02 2.975425071e+02 1.46 2.587663270e+02 2.587663270e+02 1.48 2.222187744e+02 2.222187744e+02 1.50 1.876457399e+02 1.876457399e+02 1.52 1.555234722e+02 1.555234722e+02 1.54 1.261170176e+02 1.261170176e+02 1.56 9.912490170e+01 9.912490170e+01 1.58 7.389867822e+01 7.389867822e+01 1.60 5.032119486e+01 5.032119486e+01 1.62 3.024768592e+01 3.024768592e+01 1.64 2.298348472e+01 2.298348472e+01 1.66 2.040453594e+01 2.040453594e+01 1.68 1.889070913e+01 1.889070913e+01 1.70 1.761186882e+01 1.761186882e+01 1.72 1.640568174e+01 1.640568174e+01 1.74 1.525440721e+01 1.525440721e+01 1.76 1.415761116e+01 1.415761116e+01 1.78 1.310848139e+01 1.310848139e+01 1.80 1.210939246e+01 1.210939246e+01 1.82 1.116434398e+01 1.116434398e+01 1.84 1.027009059e+01 1.027009059e+01 1.86 9.428399803e+00 9.428399803e+00 1.88 8.646242746e+00 8.646242746e+00 1.90 7.912446987e+00 7.912446987e+00 1.92 7.218338823e+00 7.218338823e+00 1.94 6.554914712e+00 6.554914712e+00 1.96 5.916394618e+00 5.916394618e+00 1.98 5.296366368e+00 5.296366368e+00 2.00 4.701427791e+00 4.701427791e+00 2.02 4.135393121e+00 4.135393121e+00 2.04 3.600806977e+00 3.600806977e+00 2.06 3.099990240e+00 3.099990240e+00 2.08 2.631909098e+00 2.631909098e+00 2.10 2.189071895e+00 2.189071895e+00 2.12 1.766130548e+00 1.766130548e+00 2.14 1.363515464e+00 1.363515464e+00 2.16 9.852866291e-01 9.852866291e-01 2.18 6.290401147e-01 6.290401147e-01 2.20 2.938736698e-01 2.938736698e-01 2.22 -2.098467934e-02 -2.098467934e-02 2.24 -3.160596103e-01 -3.160596103e-01 2.26 -5.917913782e-01 -5.917913782e-01 2.28 -8.486193717e-01 -8.486193717e-01 2.30 -1.087132020e+00 -1.087132020e+00 2.32 -1.308263365e+00 -1.308263365e+00 2.34 -1.511491674e+00 -1.511491674e+00 2.36 -1.697120706e+00 -1.697120706e+00 2.38 -1.865493089e+00 -1.865493089e+00 2.40 -2.017059952e+00 -2.017059952e+00 2.42 -2.152440663e+00 -2.152440663e+00 2.44 -2.270913745e+00 -2.270913745e+00 2.46 -2.367631358e+00 -2.367631358e+00 2.48 -2.445238717e+00 -2.445238717e+00 2.50 -2.507659779e+00 -2.507659779e+00 2.52 -2.558953633e+00 -2.558953633e+00 2.54 -2.602860094e+00 -2.602860094e+00 2.56 -2.642250268e+00 -2.642250268e+00 2.58 -2.678408305e+00 -2.678408305e+00 2.60 -2.709991174e+00 -2.709991174e+00 2.62 -2.733286433e+00 -2.733286433e+00 2.64 -2.748653712e+00 -2.748653712e+00 2.66 -2.756560161e+00 -2.756560161e+00 2.68 -2.757513209e+00 -2.757513209e+00 2.70 -2.752200618e+00 -2.752200618e+00 2.72 -2.741252127e+00 -2.741252127e+00 2.74 -2.725526780e+00 -2.725526780e+00 2.76 -2.706398094e+00 -2.706398094e+00 2.78 -2.686168018e+00 -2.686168018e+00 2.80 -2.666512517e+00 -2.666512517e+00 2.82 -2.641031575e+00 -2.641031575e+00 2.84 -2.611631836e+00 -2.611631836e+00 2.86 -2.578657634e+00 -2.578657634e+00 2.88 -2.542449737e+00 -2.542449737e+00 2.90 -2.503365130e+00 -2.503365130e+00 2.92 -2.461778242e+00 -2.461778242e+00 2.94 -2.418071283e+00 -2.418071283e+00 2.96 -2.372618827e+00 -2.372618827e+00 2.98 -2.325772652e+00 -2.325772652e+00 3.00 -2.277851653e+00 -2.277851653e+00 3.02 -2.229137940e+00 -2.229137940e+00 3.04 -2.179876342e+00 -2.179876342e+00 3.06 -2.130276942e+00 -2.130276942e+00 3.08 -2.080519730e+00 -2.080519730e+00 3.10 -2.030719589e+00 -2.030719589e+00 3.12 -1.980619458e+00 -1.980619458e+00 3.14 -1.930350305e+00 -1.930350305e+00 3.16 -1.880213899e+00 -1.880213899e+00 3.18 -1.830561244e+00 -1.830561244e+00 3.20 -1.781789788e+00 -1.781789788e+00 3.22 -1.734341844e+00 -1.734341844e+00 3.24 -1.688701356e+00 -1.688701356e+00 3.26 -1.645385859e+00 -1.645385859e+00 3.28 -1.604612217e+00 -1.604612217e+00 3.30 -1.564154392e+00 -1.564154392e+00 3.32 -1.524415869e+00 -1.524415869e+00 3.34 -1.485440891e+00 -1.485440891e+00 3.36 -1.447279851e+00 -1.447279851e+00 3.38 -1.409983599e+00 -1.409983599e+00 3.40 -1.373600193e+00 -1.373600193e+00 3.42 -1.338169907e+00 -1.338169907e+00 3.44 -1.303719662e+00 -1.303719662e+00 3.46 -1.270258593e+00 -1.270258593e+00 3.48 -1.237776355e+00 -1.237776355e+00 3.50 -1.206244813e+00 -1.206244813e+00 3.52 -1.175622589e+00 -1.175622589e+00 3.54 -1.145860973e+00 -1.145860973e+00 3.56 -1.116909629e+00 -1.116909629e+00 3.58 -1.088720949e+00 -1.088720949e+00 3.60 -1.061252690e+00 -1.061252690e+00 3.62 -1.034469039e+00 -1.034469039e+00 3.64 -1.008340582e+00 -1.008340582e+00 3.66 -9.828436315e-01 -9.828436315e-01 3.68 -9.579593028e-01 -9.579593028e-01 3.70 -9.336720396e-01 -9.336720396e-01 3.72 -9.099671696e-01 -9.099671696e-01 3.74 -8.868301149e-01 -8.868301149e-01 3.76 -8.642463943e-01 -8.642463943e-01 3.78 -8.422016318e-01 -8.422016318e-01 3.80 -8.206815596e-01 -8.206815596e-01 3.82 -7.996720188e-01 -7.996720188e-01 3.84 -7.791589598e-01 -7.791589598e-01 3.86 -7.591284453e-01 -7.591284453e-01 3.88 -7.395666537e-01 -7.395666537e-01 3.90 -7.204598861e-01 -7.204598861e-01 3.92 -7.017945717e-01 -7.017945717e-01 3.94 -6.835572794e-01 -6.835572794e-01 3.96 -6.657347354e-01 -6.657347354e-01 3.98 -6.483138269e-01 -6.483138269e-01 4.00 -6.312816206e-01 -6.312816206e-01 4.02 -6.146253661e-01 -6.146253661e-01 4.04 -5.983192299e-01 -5.983192299e-01 4.06 -5.823098819e-01 -5.823098819e-01 4.08 -5.665933503e-01 -5.665933503e-01 4.10 -5.511713280e-01 -5.511713280e-01 4.12 -5.360461500e-01 -5.360461500e-01 4.14 -5.212199519e-01 -5.212199519e-01 4.16 -5.066938803e-01 -5.066938803e-01 4.18 -4.924674772e-01 -4.924674772e-01 4.20 -4.785381897e-01 -4.785381897e-01 4.22 -4.649010770e-01 -4.649010770e-01 4.24 -4.515486785e-01 -4.515486785e-01 4.26 -4.384710560e-01 -4.384710560e-01 4.28 -4.256559934e-01 -4.256559934e-01 4.30 -4.130821350e-01 -4.130821350e-01 4.32 -4.007123555e-01 -4.007123555e-01 4.34 -3.885345137e-01 -3.885345137e-01 4.36 -3.765388496e-01 -3.765388496e-01 4.38 -3.647177183e-01 -3.647177183e-01 4.40 -3.530858592e-01 -3.530858592e-01 4.42 -3.416455552e-01 -3.416455552e-01 4.44 -3.303907729e-01 -3.303907729e-01 4.46 -3.193133650e-01 -3.193133650e-01 4.48 -3.084031699e-01 -3.084031699e-01 4.50 -2.976485768e-01 -2.976485768e-01 4.52 -2.870373504e-01 -2.870373504e-01 4.54 -2.765576133e-01 -2.765576133e-01 4.56 -2.661989157e-01 -2.661989157e-01 4.58 -2.559530573e-01 -2.559530573e-01 4.60 -2.458143172e-01 -2.458143172e-01 4.62 -2.357790566e-01 -2.357790566e-01 4.64 -2.258453278e-01 -2.258453278e-01 4.66 -2.159423108e-01 -2.159423108e-01 4.68 -2.055003540e-01 -2.055003540e-01 4.70 -1.945338909e-01 -1.945338909e-01 4.72 -1.831897853e-01 -1.831897853e-01 4.74 -1.716323793e-01 -1.716323793e-01 4.76 -1.600356052e-01 -1.600356052e-01 4.78 -1.485749853e-01 -1.485749853e-01 4.80 -1.374198328e-01 -1.374198328e-01 4.82 -1.267260639e-01 -1.267260639e-01 4.84 -1.166297474e-01 -1.166297474e-01 4.86 -1.072417247e-01 -1.072417247e-01 4.88 -9.864395414e-02 -9.864395414e-02 4.90 -9.088730680e-02 -9.088730680e-02 4.92 -8.399100370e-02 -8.399100370e-02 4.94 -7.794344782e-02 -7.794344782e-02 4.96 -7.264054873e-02 -7.264054873e-02 4.98 -6.765001077e-02 -6.765001077e-02 5.00 -6.288891950e-02 -6.288891950e-02 5.02 -5.833976025e-02 -5.833976025e-02 5.04 -5.398494752e-02 -5.398494752e-02 5.06 -4.975858663e-02 -4.975858663e-02 5.08 -4.536247894e-02 -4.536247894e-02 5.10 -4.077711014e-02 -4.077711014e-02 5.12 -3.604885229e-02 -3.604885229e-02 5.14 -3.123850291e-02 -3.123850291e-02 5.16 -2.641607256e-02 -2.641607256e-02 5.18 -2.166416362e-02 -2.166416362e-02 5.20 -1.708138683e-02 -1.708138683e-02 5.22 -1.277397753e-02 -1.277397753e-02 5.24 -8.853636297e-03 -8.853636297e-03 5.26 -5.436505816e-03 -5.436505816e-03 5.28 -2.643559369e-03 -2.643559369e-03 5.30 -6.020387671e-04 -6.020387671e-04 5.32 5.542250639e-04 5.542250639e-04 5.34 6.813067691e-04 6.813067691e-04 5.36 3.024093248e-04 3.024093248e-04 5.38 2.752151297e-04 2.752151297e-04 5.40 2.501620585e-04 2.501620585e-04 5.42 2.252423997e-04 2.252423997e-04 5.44 2.007803789e-04 2.007803789e-04 5.46 1.770834260e-04 1.770834260e-04 5.48 1.544357320e-04 1.544357320e-04 5.50 1.330900472e-04 1.330900472e-04 5.52 1.132587616e-04 1.132587616e-04 5.54 9.510561246e-05 9.510561246e-05 5.56 7.873945618e-05 7.873945618e-05 5.58 6.421133818e-05 6.421133818e-05 5.60 5.151557241e-05 5.151557241e-05 5.62 4.059485288e-05 4.059485288e-05 5.64 3.134871387e-05 3.134871387e-05 5.66 2.364410775e-05 2.364410775e-05 5.68 1.732668054e-05 1.732668054e-05 5.70 1.223144995e-05 1.223144995e-05 5.72 8.191941520e-06 8.191941520e-06 5.74 5.047308942e-06 5.047308942e-06 5.76 2.647365861e-06 2.647365861e-06 5.78 8.557412015e-07 8.557412015e-07 5.80 -4.484891730e-07 -4.484891730e-07 5.82 -1.370322627e-06 -1.370322627e-06 5.84 -1.999154688e-06 -1.999154688e-06 5.86 -2.409633497e-06 -2.409633497e-06 5.88 -2.662838574e-06 -2.662838574e-06 5.90 -2.807617249e-06 -2.807617249e-06 5.92 -2.881963803e-06 -2.881963803e-06 5.94 -2.914361567e-06 -2.914361567e-06 5.96 -2.925022014e-06 -2.925022014e-06 5.98 -2.927144256e-06 -2.927144256e-06 6.00 -2.927050000e-06 -2.927050000e-06