# 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 = AlSMgS2SiS # 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 2.959821284e+02 2.959821284e+02 1.00 2.766619119e+02 2.766619119e+02 1.02 2.583921992e+02 2.583921992e+02 1.04 2.408896756e+02 2.408896756e+02 1.06 2.242553724e+02 2.242553724e+02 1.08 2.085608428e+02 2.085608428e+02 1.10 1.938375148e+02 1.938375148e+02 1.12 1.800873884e+02 1.800873884e+02 1.14 1.672913568e+02 1.672913568e+02 1.16 1.554156454e+02 1.554156454e+02 1.18 1.444167506e+02 1.444167506e+02 1.20 1.342451970e+02 1.342451970e+02 1.22 1.248483633e+02 1.248483633e+02 1.24 1.161725729e+02 1.161725729e+02 1.26 1.081646623e+02 1.081646623e+02 1.28 1.007580620e+02 1.007580620e+02 1.30 9.388677004e+01 9.388677004e+01 1.32 8.751475123e+01 8.751475123e+01 1.34 8.160636959e+01 8.160636959e+01 1.36 7.612682912e+01 7.612682912e+01 1.38 7.104279218e+01 7.104279218e+01 1.40 6.632276914e+01 6.632276914e+01 1.42 6.193733762e+01 6.193733762e+01 1.44 5.785923635e+01 5.785923635e+01 1.46 5.406337058e+01 5.406337058e+01 1.48 5.052675494e+01 5.052675494e+01 1.50 4.722841509e+01 4.722841509e+01 1.52 4.414926405e+01 4.414926405e+01 1.54 4.127196416e+01 4.127196416e+01 1.56 3.858078365e+01 3.858078365e+01 1.58 3.606145389e+01 3.606145389e+01 1.60 3.370103100e+01 3.370103100e+01 1.62 3.148776515e+01 3.148776515e+01 1.64 2.941097888e+01 2.941097888e+01 1.66 2.746095529e+01 2.746095529e+01 1.68 2.562883658e+01 2.562883658e+01 1.70 2.390653273e+01 2.390653273e+01 1.72 2.228663971e+01 2.228663971e+01 1.74 2.076236705e+01 2.076236705e+01 1.76 1.932747363e+01 1.932747363e+01 1.78 1.797621116e+01 1.797621116e+01 1.80 1.670327468e+01 1.670327468e+01 1.82 1.550375897e+01 1.550375897e+01 1.84 1.437312060e+01 1.437312060e+01 1.86 1.330714456e+01 1.330714456e+01 1.88 1.230191513e+01 1.230191513e+01 1.90 1.135379029e+01 1.135379029e+01 1.92 1.045937921e+01 1.045937921e+01 1.94 9.615522426e+00 9.615522426e+00 1.96 8.819274249e+00 8.819274249e+00 1.98 8.067887107e+00 8.067887107e+00 2.00 7.358797541e+00 7.358797541e+00 2.02 6.689613614e+00 6.689613614e+00 2.04 6.058103477e+00 6.058103477e+00 2.06 5.462184978e+00 5.462184978e+00 2.08 4.899916128e+00 4.899916128e+00 2.10 4.369486296e+00 4.369486296e+00 2.12 3.869208066e+00 3.869208066e+00 2.14 3.397509626e+00 3.397509626e+00 2.16 2.952927640e+00 2.952927640e+00 2.18 2.534100467e+00 2.534100467e+00 2.20 2.139757285e+00 2.139757285e+00 2.22 1.768701212e+00 1.768701212e+00 2.24 1.419802363e+00 1.419802363e+00 2.26 1.091993777e+00 1.091993777e+00 2.28 7.842640149e-01 7.842640149e-01 2.30 4.956496773e-01 4.956496773e-01 2.32 2.252291268e-01 2.252291268e-01 2.34 -2.787989226e-02 -2.787989226e-02 2.36 -2.645218023e-01 -2.645218023e-01 2.38 -4.855046867e-01 -4.855046867e-01 2.40 -6.916017244e-01 -6.916017244e-01 2.42 -8.835525770e-01 -8.835525770e-01 2.44 -1.062064724e+00 -1.062064724e+00 2.46 -1.227814745e+00 -1.227814745e+00 2.48 -1.381449560e+00 -1.381449560e+00 2.50 -1.523587624e+00 -1.523587624e+00 2.52 -1.654820067e+00 -1.654820067e+00 2.54 -1.775711807e+00 -1.775711807e+00 2.56 -1.886802607e+00 -1.886802607e+00 2.58 -1.988608102e+00 -1.988608102e+00 2.60 -2.081620782e+00 -2.081620782e+00 2.62 -2.166310939e+00 -2.166310939e+00 2.64 -2.243127577e+00 -2.243127577e+00 2.66 -2.312499293e+00 -2.312499293e+00 2.68 -2.374835111e+00 -2.374835111e+00 2.70 -2.430525303e+00 -2.430525303e+00 2.72 -2.479942160e+00 -2.479942160e+00 2.74 -2.523440743e+00 -2.523440743e+00 2.76 -2.561359604e+00 -2.561359604e+00 2.78 -2.594021480e+00 -2.594021480e+00 2.80 -2.621733952e+00 -2.621733952e+00 2.82 -2.644790090e+00 -2.644790090e+00 2.84 -2.663469066e+00 -2.663469066e+00 2.86 -2.678036744e+00 -2.678036744e+00 2.88 -2.688746256e+00 -2.688746256e+00 2.90 -2.695838582e+00 -2.695838582e+00 2.92 -2.699543303e+00 -2.699543303e+00 2.94 -2.700077293e+00 -2.700077293e+00 2.96 -2.697648611e+00 -2.697648611e+00 2.98 -2.692454407e+00 -2.692454407e+00 3.00 -2.684682032e+00 -2.684682032e+00 3.02 -2.674509471e+00 -2.674509471e+00 3.04 -2.662105757e+00 -2.662105757e+00 3.06 -2.647631361e+00 -2.647631361e+00 3.08 -2.631238569e+00 -2.631238569e+00 3.10 -2.613071846e+00 -2.613071846e+00 3.12 -2.593268183e+00 -2.593268183e+00 3.14 -2.571957423e+00 -2.571957423e+00 3.16 -2.549262589e+00 -2.549262589e+00 3.18 -2.525300183e+00 -2.525300183e+00 3.20 -2.500180483e+00 -2.500180483e+00 3.22 -2.474007821e+00 -2.474007821e+00 3.24 -2.446880857e+00 -2.446880857e+00 3.26 -2.418892833e+00 -2.418892833e+00 3.28 -2.390131821e+00 -2.390131821e+00 3.30 -2.360680964e+00 -2.360680964e+00 3.32 -2.330618697e+00 -2.330618697e+00 3.34 -2.300018972e+00 -2.300018972e+00 3.36 -2.268951458e+00 -2.268951458e+00 3.38 -2.237481747e+00 -2.237481747e+00 3.40 -2.205671543e+00 -2.205671543e+00 3.42 -2.173578843e+00 -2.173578843e+00 3.44 -2.141258112e+00 -2.141258112e+00 3.46 -2.108760451e+00 -2.108760451e+00 3.48 -2.076133754e+00 -2.076133754e+00 3.50 -2.043422862e+00 -2.043422862e+00 3.52 -2.010669699e+00 -2.010669699e+00 3.54 -1.977913405e+00 -1.977913405e+00 3.56 -1.945190382e+00 -1.945190382e+00 3.58 -1.912534534e+00 -1.912534534e+00 3.60 -1.879978551e+00 -1.879978551e+00 3.62 -1.847551074e+00 -1.847551074e+00 3.64 -1.815279266e+00 -1.815279266e+00 3.66 -1.783188227e+00 -1.783188227e+00 3.68 -1.751301083e+00 -1.751301083e+00 3.70 -1.719639064e+00 -1.719639064e+00 3.72 -1.688221592e+00 -1.688221592e+00 3.74 -1.657066344e+00 -1.657066344e+00 3.76 -1.626189319e+00 -1.626189319e+00 3.78 -1.595604889e+00 -1.595604889e+00 3.80 -1.565325840e+00 -1.565325840e+00 3.82 -1.535363396e+00 -1.535363396e+00 3.84 -1.505727221e+00 -1.505727221e+00 3.86 -1.476425403e+00 -1.476425403e+00 3.88 -1.447464389e+00 -1.447464389e+00 3.90 -1.418848877e+00 -1.418848877e+00 3.92 -1.390581617e+00 -1.390581617e+00 3.94 -1.362663098e+00 -1.362663098e+00 3.96 -1.335091006e+00 -1.335091006e+00 3.98 -1.307859328e+00 -1.307859328e+00 4.00 -1.280956764e+00 -1.280956764e+00 4.02 -1.254363739e+00 -1.254363739e+00 4.04 -1.228046258e+00 -1.228046258e+00 4.06 -1.201941413e+00 -1.201941413e+00 4.08 -1.175915029e+00 -1.175915029e+00 4.10 -1.149574938e+00 -1.149574938e+00 4.12 -1.118354949e+00 -1.118354949e+00 4.14 -1.094576872e+00 -1.094576872e+00 4.16 -1.071544835e+00 -1.071544835e+00 4.18 -1.048997573e+00 -1.048997573e+00 4.20 -1.026831746e+00 -1.026831746e+00 4.22 -1.004997627e+00 -1.004997627e+00 4.24 -9.834853650e-01 -9.834853650e-01 4.26 -9.623305548e-01 -9.623305548e-01 4.28 -9.416222610e-01 -9.416222610e-01 4.30 -9.215039786e-01 -9.215039786e-01 4.32 -9.021534216e-01 -9.021534216e-01 4.34 -8.836457626e-01 -8.836457626e-01 4.36 -8.655675337e-01 -8.655675337e-01 4.38 -8.478371644e-01 -8.478371644e-01 4.40 -8.304501386e-01 -8.304501386e-01 4.42 -8.134020112e-01 -8.134020112e-01 4.44 -7.966883724e-01 -7.966883724e-01 4.46 -7.803048246e-01 -7.803048246e-01 4.48 -7.642469680e-01 -7.642469680e-01 4.50 -7.485103914e-01 -7.485103914e-01 4.52 -7.330906671e-01 -7.330906671e-01 4.54 -7.179833485e-01 -7.179833485e-01 4.56 -7.031839695e-01 -7.031839695e-01 4.58 -6.886880461e-01 -6.886880461e-01 4.60 -6.744910778e-01 -6.744910778e-01 4.62 -6.605885505e-01 -6.605885505e-01 4.64 -6.469759393e-01 -6.469759393e-01 4.66 -6.336487124e-01 -6.336487124e-01 4.68 -6.206023339e-01 -6.206023339e-01 4.70 -6.078322683e-01 -6.078322683e-01 4.72 -5.953339831e-01 -5.953339831e-01 4.74 -5.831029533e-01 -5.831029533e-01 4.76 -5.711261504e-01 -5.711261504e-01 4.78 -5.592278485e-01 -5.592278485e-01 4.80 -5.468679951e-01 -5.468679951e-01 4.82 -5.331421936e-01 -5.331421936e-01 4.84 -5.167747892e-01 -5.167747892e-01 4.86 -4.960304646e-01 -4.960304646e-01 4.88 -4.685086306e-01 -4.685086306e-01 4.90 -4.308272409e-01 -4.308272409e-01 4.92 -3.783330244e-01 -3.783330244e-01 4.94 -3.053126040e-01 -3.053126040e-01 4.96 -2.070794273e-01 -2.070794273e-01 4.98 -8.825808124e-02 -8.825808124e-02 5.00 -1.317732764e-22 -1.316911930e-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