# 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 = AlSCuS2SiS # 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 3.953380739e+02 3.953380739e+02 1.00 3.565396193e+02 3.565396193e+02 1.02 3.204258143e+02 3.204258143e+02 1.04 2.871537571e+02 2.871537571e+02 1.06 2.567558949e+02 2.567558949e+02 1.08 2.291752275e+02 2.291752275e+02 1.10 2.042940270e+02 2.042940270e+02 1.12 1.819555510e+02 1.819555510e+02 1.14 1.619802410e+02 1.619802410e+02 1.16 1.441776402e+02 1.441776402e+02 1.18 1.283549974e+02 1.283549974e+02 1.20 1.143233342e+02 1.143233342e+02 1.22 1.019015720e+02 1.019015720e+02 1.24 9.091919579e+01 9.091919579e+01 1.26 8.121782149e+01 8.121782149e+01 1.28 7.265195191e+01 7.265195191e+01 1.30 6.508914994e+01 6.508914994e+01 1.32 5.840979361e+01 5.840979361e+01 1.34 5.250654810e+01 5.250654810e+01 1.36 4.728365578e+01 4.728365578e+01 1.38 4.265611380e+01 4.265611380e+01 1.40 3.854880025e+01 3.854880025e+01 1.42 3.489558644e+01 3.489558644e+01 1.44 3.163846301e+01 3.163846301e+01 1.46 2.872670331e+01 2.872670331e+01 1.48 2.611607359e+01 2.611607359e+01 1.50 2.376809839e+01 2.376809839e+01 1.52 2.164938670e+01 2.164938670e+01 1.54 1.973101734e+01 1.973101734e+01 1.56 1.798798444e+01 1.798798444e+01 1.58 1.639870069e+01 1.639870069e+01 1.60 1.494455372e+01 1.494455372e+01 1.62 1.360951355e+01 1.360951355e+01 1.64 1.237978621e+01 1.237978621e+01 1.66 1.124350911e+01 1.124350911e+01 1.68 1.019048503e+01 1.019048503e+01 1.70 9.211949901e+00 9.211949901e+00 1.72 8.300370997e+00 8.300370997e+00 1.74 7.449272347e+00 7.449272347e+00 1.76 6.653083630e+00 6.653083630e+00 1.78 5.907010355e+00 5.907010355e+00 1.80 5.206922118e+00 5.206922118e+00 1.82 4.549255879e+00 4.549255879e+00 1.84 3.930933686e+00 3.930933686e+00 1.86 3.349292308e+00 3.349292308e+00 1.88 2.802023052e+00 2.802023052e+00 1.90 2.287120450e+00 2.287120450e+00 1.92 1.802838423e+00 1.802838423e+00 1.94 1.347652871e+00 1.347652871e+00 1.96 9.202269318e-01 9.202269318e-01 1.98 5.193496431e-01 5.193496431e-01 2.00 1.438829094e-01 1.438829094e-01 2.02 -2.072593576e-01 -2.072593576e-01 2.04 -5.351369301e-01 -5.351369301e-01 2.06 -8.408009760e-01 -8.408009760e-01 2.08 -1.125280522e+00 -1.125280522e+00 2.10 -1.389572056e+00 -1.389572056e+00 2.12 -1.634639438e+00 -1.634639438e+00 2.14 -1.861414013e+00 -1.861414013e+00 2.16 -2.070794838e+00 -2.070794838e+00 2.18 -2.263649002e+00 -2.263649002e+00 2.20 -2.440812026e+00 -2.440812026e+00 2.22 -2.603088336e+00 -2.603088336e+00 2.24 -2.751251795e+00 -2.751251795e+00 2.26 -2.886046290e+00 -2.886046290e+00 2.28 -3.008186352e+00 -3.008186352e+00 2.30 -3.118357826e+00 -3.118357826e+00 2.32 -3.217218555e+00 -3.217218555e+00 2.34 -3.305399096e+00 -3.305399096e+00 2.36 -3.383503452e+00 -3.383503452e+00 2.38 -3.452109811e+00 -3.452109811e+00 2.40 -3.511771302e+00 -3.511771302e+00 2.42 -3.563016749e+00 -3.563016749e+00 2.44 -3.606351431e+00 -3.606351431e+00 2.46 -3.642257836e+00 -3.642257836e+00 2.48 -3.671196413e+00 -3.671196413e+00 2.50 -3.693606322e+00 -3.693606322e+00 2.52 -3.709906166e+00 -3.709906166e+00 2.54 -3.720494727e+00 -3.720494727e+00 2.56 -3.725751672e+00 -3.725751672e+00 2.58 -3.726038268e+00 -3.726038268e+00 2.60 -3.721698064e+00 -3.721698064e+00 2.62 -3.713057571e+00 -3.713057571e+00 2.64 -3.700426924e+00 -3.700426924e+00 2.66 -3.684100522e+00 -3.684100522e+00 2.68 -3.664357663e+00 -3.664357663e+00 2.70 -3.641463152e+00 -3.641463152e+00 2.72 -3.615667895e+00 -3.615667895e+00 2.74 -3.587209482e+00 -3.587209482e+00 2.76 -3.556312747e+00 -3.556312747e+00 2.78 -3.523190309e+00 -3.523190309e+00 2.80 -3.488043101e+00 -3.488043101e+00 2.82 -3.451060882e+00 -3.451060882e+00 2.84 -3.412422729e+00 -3.412422729e+00 2.86 -3.372297511e+00 -3.372297511e+00 2.88 -3.330844355e+00 -3.330844355e+00 2.90 -3.288213083e+00 -3.288213083e+00 2.92 -3.244545127e+00 -3.244545127e+00 2.94 -3.199984920e+00 -3.199984920e+00 2.96 -3.154697060e+00 -3.154697060e+00 2.98 -3.108863140e+00 -3.108863140e+00 3.00 -3.062662921e+00 -3.062662921e+00 3.02 -3.016229258e+00 -3.016229258e+00 3.04 -2.969558922e+00 -2.969558922e+00 3.06 -2.922358437e+00 -2.922358437e+00 3.08 -2.874496188e+00 -2.874496188e+00 3.10 -2.826524495e+00 -2.826524495e+00 3.12 -2.778521020e+00 -2.778521020e+00 3.14 -2.730553179e+00 -2.730553179e+00 3.16 -2.682683536e+00 -2.682683536e+00 3.18 -2.634970064e+00 -2.634970064e+00 3.20 -2.587466378e+00 -2.587466378e+00 3.22 -2.540221974e+00 -2.540221974e+00 3.24 -2.493282448e+00 -2.493282448e+00 3.26 -2.446689709e+00 -2.446689709e+00 3.28 -2.400482179e+00 -2.400482179e+00 3.30 -2.354694989e+00 -2.354694989e+00 3.32 -2.309360162e+00 -2.309360162e+00 3.34 -2.264506788e+00 -2.264506788e+00 3.36 -2.220161197e+00 -2.220161197e+00 3.38 -2.176347111e+00 -2.176347111e+00 3.40 -2.133085804e+00 -2.133085804e+00 3.42 -2.090396243e+00 -2.090396243e+00 3.44 -2.048295227e+00 -2.048295227e+00 3.46 -2.006797520e+00 -2.006797520e+00 3.48 -1.965915974e+00 -1.965915974e+00 3.50 -1.925661651e+00 -1.925661651e+00 3.52 -1.886043932e+00 -1.886043932e+00 3.54 -1.847070630e+00 -1.847070630e+00 3.56 -1.808748085e+00 -1.808748085e+00 3.58 -1.771081269e+00 -1.771081269e+00 3.60 -1.734073872e+00 -1.734073872e+00 3.62 -1.697728389e+00 -1.697728389e+00 3.64 -1.662046208e+00 -1.662046208e+00 3.66 -1.627027684e+00 -1.627027684e+00 3.68 -1.592672211e+00 -1.592672211e+00 3.70 -1.558978300e+00 -1.558978300e+00 3.72 -1.525943638e+00 -1.525943638e+00 3.74 -1.493565153e+00 -1.493565153e+00 3.76 -1.461839075e+00 -1.461839075e+00 3.78 -1.430760991e+00 -1.430760991e+00 3.80 -1.400325896e+00 -1.400325896e+00 3.82 -1.370528246e+00 -1.370528246e+00 3.84 -1.341362005e+00 -1.341362005e+00 3.86 -1.312820687e+00 -1.312820687e+00 3.88 -1.284897398e+00 -1.284897398e+00 3.90 -1.257584878e+00 -1.257584878e+00 3.92 -1.230875536e+00 -1.230875536e+00 3.94 -1.204761485e+00 -1.204761485e+00 3.96 -1.179234575e+00 -1.179234575e+00 3.98 -1.154286425e+00 -1.154286425e+00 4.00 -1.129908449e+00 -1.129908449e+00 4.02 -1.106091884e+00 -1.106091884e+00 4.04 -1.082827817e+00 -1.082827817e+00 4.06 -1.060107208e+00 -1.060107208e+00 4.08 -1.037920909e+00 -1.037920909e+00 4.10 -1.016259691e+00 -1.016259691e+00 4.12 -9.951142552e-01 -9.951142552e-01 4.14 -9.744752583e-01 -9.744752583e-01 4.16 -9.543333247e-01 -9.543333247e-01 4.18 -9.346790641e-01 -9.346790641e-01 4.20 -9.155030847e-01 -9.155030847e-01 4.22 -8.967960076e-01 -8.967960076e-01 4.24 -8.785484784e-01 -8.785484784e-01 4.26 -8.607511791e-01 -8.607511791e-01 4.28 -8.433948384e-01 -8.433948384e-01 4.30 -8.264702415e-01 -8.264702415e-01 4.32 -8.099682392e-01 -8.099682392e-01 4.34 -7.938797556e-01 -7.938797556e-01 4.36 -7.781957958e-01 -7.781957958e-01 4.38 -7.629074532e-01 -7.629074532e-01 4.40 -7.480059147e-01 -7.480059147e-01 4.42 -7.334824673e-01 -7.334824673e-01 4.44 -7.193285022e-01 -7.193285022e-01 4.46 -7.055355203e-01 -7.055355203e-01 4.48 -6.920951355e-01 -6.920951355e-01 4.50 -6.789990785e-01 -6.789990785e-01 4.52 -6.662392000e-01 -6.662392000e-01 4.54 -6.538074737e-01 -6.538074737e-01 4.56 -6.416959981e-01 -6.416959981e-01 4.58 -6.298969990e-01 -6.298969990e-01 4.60 -6.184028311e-01 -6.184028311e-01 4.62 -6.072059794e-01 -6.072059794e-01 4.64 -5.962990600e-01 -5.962990600e-01 4.66 -5.856748215e-01 -5.856748215e-01 4.68 -5.753261452e-01 -5.753261452e-01 4.70 -5.652460453e-01 -5.652460453e-01 4.72 -5.554276697e-01 -5.554276697e-01 4.74 -5.458642992e-01 -5.458642992e-01 4.76 -5.365447481e-01 -5.365447481e-01 4.78 -5.273698161e-01 -5.273698161e-01 4.80 -5.180399603e-01 -5.180399603e-01 4.82 -5.080365789e-01 -5.080365789e-01 4.84 -4.965548531e-01 -4.965548531e-01 4.86 -4.823022205e-01 -4.823022205e-01 4.88 -4.630942604e-01 -4.630942604e-01 4.90 -4.352290805e-01 -4.352290805e-01 4.92 -3.927846369e-01 -3.927846369e-01 4.94 -3.274145994e-01 -3.274145994e-01 4.96 -2.303764954e-01 -2.303764954e-01 4.98 -1.023195700e-01 -1.023195700e-01 5.00 -9.201862961e-23 -9.194304423e-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 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