# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2025--Sharifi-H-Wick-C-D--Fe-Al-Mn # implementation = 2025--Sharifi-H--Fe-Al-Mn--LAMMPS--ipr1 # composition = AlFe # 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 2025-07-01 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan 3.967721844e+02 3.967721844e+02 nan nan 0.80 nan nan nan nan 3.626930398e+02 3.626930398e+02 nan nan 0.82 nan nan nan nan 3.318746431e+02 3.318746431e+02 nan nan 0.84 nan nan nan nan 3.039807039e+02 3.039807039e+02 nan nan 0.86 nan nan nan nan 2.787101946e+02 2.787101946e+02 nan nan 0.88 nan nan nan nan 2.557937649e+02 2.557937649e+02 nan nan 0.90 3.822442298e+02 3.822442298e+02 nan nan 2.349905952e+02 2.349905952e+02 nan nan 0.92 3.521382281e+02 3.521382281e+02 nan nan 2.160855623e+02 2.160855623e+02 nan nan 0.94 3.246860395e+02 3.246860395e+02 nan nan 1.988866420e+02 1.988866420e+02 nan nan 0.96 2.996219252e+02 2.996219252e+02 nan nan 1.832225271e+02 1.832225271e+02 nan nan 0.98 2.767105417e+02 2.767105417e+02 4.584920501e+02 4.584920501e+02 1.689404399e+02 1.689404399e+02 nan nan 1.00 2.557431000e+02 2.557431000e+02 4.200401204e+02 4.200401204e+02 1.559041281e+02 1.559041281e+02 4.388493113e+02 4.388493113e+02 1.02 2.365340203e+02 2.365340203e+02 3.851217902e+02 3.851217902e+02 1.439920450e+02 1.439920450e+02 4.036599989e+02 4.036599989e+02 1.04 2.191024167e+02 2.191024167e+02 3.536828836e+02 3.536828836e+02 1.332186398e+02 1.332186398e+02 3.714021147e+02 3.714021147e+02 1.06 2.085012710e+02 2.085012710e+02 3.323662541e+02 3.323662541e+02 1.269540176e+02 1.269540176e+02 3.489033592e+02 3.489033592e+02 1.08 2.044642958e+02 2.044642958e+02 3.207164590e+02 3.207164590e+02 1.250220289e+02 1.250220289e+02 3.358492141e+02 3.358492141e+02 1.10 2.042655325e+02 2.042655325e+02 3.149985597e+02 3.149985597e+02 1.256068056e+02 1.256068056e+02 3.286106425e+02 3.286106425e+02 1.12 2.059564322e+02 2.059564322e+02 3.125181364e+02 3.125181364e+02 1.274107334e+02 1.274107334e+02 3.245714210e+02 3.245714210e+02 1.14 2.081851229e+02 2.081851229e+02 3.113827011e+02 3.113827011e+02 1.295339595e+02 1.295339595e+02 3.218955357e+02 3.218955357e+02 1.16 2.100516243e+02 2.100516243e+02 3.103099611e+02 3.103099611e+02 1.313778926e+02 1.313778926e+02 3.193403026e+02 3.193403026e+02 1.18 2.109939258e+02 2.109939258e+02 3.084764747e+02 3.084764747e+02 1.325692721e+02 1.325692721e+02 3.161089397e+02 3.161089397e+02 1.20 2.106987545e+02 2.106987545e+02 3.053987009e+02 3.053987009e+02 1.329006860e+02 1.329006860e+02 3.117347428e+02 3.117347428e+02 1.22 2.090321345e+02 2.090321345e+02 3.008401197e+02 3.008401197e+02 1.322842861e+02 1.322842861e+02 3.059906776e+02 3.059906776e+02 1.24 2.059858452e+02 2.059858452e+02 2.947393466e+02 2.947393466e+02 1.307161008e+02 1.307161008e+02 2.988194217e+02 2.988194217e+02 1.26 2.016364776e+02 2.016364776e+02 2.871549138e+02 2.871549138e+02 1.282487399e+02 1.282487399e+02 2.902796326e+02 2.902796326e+02 1.28 1.961145116e+02 1.961145116e+02 2.782233591e+02 2.782233591e+02 1.249707784e+02 1.249707784e+02 2.805051625e+02 2.805051625e+02 1.30 1.895812911e+02 1.895812911e+02 2.681278349e+02 2.681278349e+02 1.209913847e+02 1.209913847e+02 2.696745111e+02 2.696745111e+02 1.32 1.822121758e+02 1.822121758e+02 2.570749748e+02 2.570749748e+02 1.164290754e+02 1.164290754e+02 2.579883122e+02 2.579883122e+02 1.34 1.741845157e+02 1.741845157e+02 2.452782343e+02 2.452782343e+02 1.114036866e+02 1.114036866e+02 2.456531226e+02 2.456531226e+02 1.36 1.656693377e+02 1.656693377e+02 2.329462311e+02 2.329462311e+02 1.060308218e+02 1.060308218e+02 2.328700858e+02 2.328700858e+02 1.38 1.568258750e+02 1.568258750e+02 2.202749327e+02 2.202749327e+02 1.004181933e+02 1.004181933e+02 2.198273557e+02 2.198273557e+02 1.40 1.477982392e+02 1.477982392e+02 2.074427558e+02 2.074427558e+02 9.466338239e+01 9.466338239e+01 2.066953757e+02 2.066953757e+02 1.42 1.387136845e+02 1.387136845e+02 1.946078430e+02 1.946078430e+02 8.885265043e+01 8.885265043e+01 1.936243049e+02 1.936243049e+02 1.44 1.296820382e+02 1.296820382e+02 1.819069520e+02 1.819069520e+02 8.306054983e+01 8.306054983e+01 1.807430274e+02 1.807430274e+02 1.46 1.207959543e+02 1.207959543e+02 1.694554679e+02 1.694554679e+02 7.735007931e+01 7.735007931e+01 1.681592828e+02 1.681592828e+02 1.48 1.121317276e+02 1.121317276e+02 1.573482323e+02 1.573482323e+02 7.177322733e+01 7.177322733e+01 1.559606140e+02 1.559606140e+02 1.50 1.037504698e+02 1.037504698e+02 1.456609304e+02 1.456609304e+02 6.637177590e+01 6.637177590e+01 1.442158746e+02 1.442158746e+02 1.52 9.569950505e+01 9.569950505e+01 1.344517669e+02 1.344517669e+02 6.117823253e+01 6.117823253e+01 1.329770231e+02 1.329770231e+02 1.54 8.801387154e+01 8.801387154e+01 1.237633114e+02 1.237633114e+02 5.621683260e+01 5.621683260e+01 1.222810696e+02 1.222810696e+02 1.56 8.071784232e+01 8.071784232e+01 1.136243949e+02 1.136243949e+02 5.150455519e+01 5.150455519e+01 1.121520465e+02 1.121520465e+02 1.58 7.382640708e+01 7.382640708e+01 1.040519782e+02 1.040519782e+02 4.705211396e+01 4.705211396e+01 1.026029214e+02 1.026029214e+02 1.60 6.734667701e+01 6.734667701e+01 9.505293941e+01 9.505293941e+01 4.286489915e+01 4.286489915e+01 9.363739437e+01 9.363739437e+01 1.62 6.127916514e+01 6.127916514e+01 8.662574190e+01 8.662574190e+01 3.894385088e+01 3.894385088e+01 8.525152675e+01 8.525152675e+01 1.64 5.561895831e+01 5.561895831e+01 7.876195857e+01 7.876195857e+01 3.528625552e+01 3.528625552e+01 7.743518419e+01 7.743518419e+01 1.66 5.035678655e+01 5.035678655e+01 7.144764375e+01 7.144764375e+01 3.188646094e+01 3.188646094e+01 7.017329042e+01 7.017329042e+01 1.68 4.547996914e+01 4.547996914e+01 6.466454970e+01 6.466454970e+01 2.873650876e+01 2.873650876e+01 6.344689502e+01 6.344689502e+01 1.70 4.097324141e+01 4.097324141e+01 5.839119168e+01 5.839119168e+01 2.582668708e+01 2.582668708e+01 5.723407635e+01 5.723407635e+01 1.72 3.681946747e+01 3.681946747e+01 5.260376167e+01 5.260376167e+01 2.314600717e+01 2.314600717e+01 5.151070901e+01 5.151070901e+01 1.74 3.300024675e+01 3.300024675e+01 4.727686343e+01 4.727686343e+01 2.068260939e+01 2.068260939e+01 4.625112212e+01 4.625112212e+01 1.76 2.949642406e+01 2.949642406e+01 4.238414104e+01 4.238414104e+01 1.842410355e+01 1.842410355e+01 4.142866166e+01 4.142866166e+01 1.78 2.628851200e+01 2.628851200e+01 3.789883118e+01 3.789883118e+01 1.635777631e+01 1.635777631e+01 3.701617713e+01 3.701617713e+01 1.80 2.335703574e+01 2.335703574e+01 3.379422037e+01 3.379422037e+01 1.447080049e+01 1.447080049e+01 3.298644656e+01 3.298644656e+01 1.82 2.068280929e+01 2.068280929e+01 3.004402516e+01 3.004402516e+01 1.275055397e+01 1.275055397e+01 2.931254463e+01 2.931254463e+01 1.84 1.824715212e+01 1.824715212e+01 2.662268064e+01 2.662268064e+01 1.118477109e+01 1.118477109e+01 2.596815693e+01 2.596815693e+01 1.86 1.603205455e+01 1.603205455e+01 2.350555870e+01 2.350555870e+01 9.761647601e+00 9.761647601e+00 2.292784275e+01 2.292784275e+01 1.88 1.402029916e+01 1.402029916e+01 2.066912740e+01 2.066912740e+01 8.469917159e+00 8.469917159e+00 2.016724533e+01 2.016724533e+01 1.90 1.219554554e+01 1.219554554e+01 1.809106406e+01 1.809106406e+01 7.298904050e+00 7.298904050e+00 1.766325104e+01 1.766325104e+01 1.92 1.054238414e+01 1.054238414e+01 1.575032557e+01 1.575032557e+01 6.238555963e+00 6.238555963e+00 1.539409156e+01 1.539409156e+01 1.94 9.046364795e+00 9.046364795e+00 1.362718451e+01 1.362718451e+01 5.279460363e+00 5.279460363e+00 1.333938576e+01 1.333938576e+01 1.96 7.694004904e+00 7.694004904e+00 1.170323640e+01 1.170323640e+01 4.412847784e+00 4.412847784e+00 1.148016480e+01 1.148016480e+01 1.98 6.472781044e+00 6.472781044e+00 9.961379911e+00 9.961379911e+00 3.630584478e+00 3.630584478e+00 9.798863966e+00 9.798863966e+00 2.00 5.371107814e+00 5.371107814e+00 8.385784399e+00 8.385784399e+00 2.925156882e+00 2.925156882e+00 8.279298346e+00 8.279298346e+00 2.02 4.378307070e+00 4.378307070e+00 6.961847860e+00 6.961847860e+00 2.289649979e+00 2.289649979e+00 6.906631035e+00 6.906631035e+00 2.04 3.484569735e+00 3.484569735e+00 5.676172063e+00 5.676172063e+00 1.717734453e+00 1.717734453e+00 5.667339675e+00 5.667339675e+00 2.06 2.680912645e+00 2.680912645e+00 4.516694055e+00 4.516694055e+00 1.203732209e+00 1.203732209e+00 4.549335173e+00 4.549335173e+00 2.08 1.959132182e+00 1.959132182e+00 3.472463049e+00 3.472463049e+00 7.425047604e-01 7.425047604e-01 3.541723646e+00 3.541723646e+00 2.10 1.311750413e+00 1.311750413e+00 2.533444349e+00 2.533444349e+00 3.293552612e-01 3.293552612e-01 2.634596470e+00 2.634596470e+00 2.12 7.319436026e-01 7.319436026e-01 1.690431692e+00 1.690431692e+00 -4.001513739e-02 -4.001513739e-02 1.818927225e+00 1.818927225e+00 2.14 2.134808444e-01 2.134808444e-01 9.349734281e-01 9.349734281e-01 -3.695337397e-01 -3.695337397e-01 1.086463155e+00 1.086463155e+00 2.16 -2.493258448e-01 -2.493258448e-01 2.593138847e-01 2.593138847e-01 -6.627555516e-01 -6.627555516e-01 4.296664437e-01 4.296664437e-01 2.18 -6.616670441e-01 -6.616670441e-01 -3.436628618e-01 -3.436628618e-01 -9.231814343e-01 -9.231814343e-01 -1.583329406e-01 -1.583329406e-01 2.20 -1.028277799e+00 -1.028277799e+00 -8.804841426e-01 -8.804841426e-01 -1.153714210e+00 -1.153714210e+00 -6.837997738e-01 -6.837997738e-01 2.22 -1.353476006e+00 -1.353476006e+00 -1.357135307e+00 -1.357135307e+00 -1.357101183e+00 -1.357101183e+00 -1.152448763e+00 -1.152448763e+00 2.24 -1.641197581e+00 -1.641197581e+00 -1.779102640e+00 -1.779102640e+00 -1.535870334e+00 -1.535870334e+00 -1.569493483e+00 -1.569493483e+00 2.26 -1.895028814e+00 -1.895028814e+00 -2.151413078e+00 -2.151413078e+00 -1.692333012e+00 -1.692333012e+00 -1.939690829e+00 -1.939690829e+00 2.28 -2.118235997e+00 -2.118235997e+00 -2.478670742e+00 -2.478670742e+00 -1.828601668e+00 -1.828601668e+00 -2.267381197e+00 -2.267381197e+00 2.30 -2.313792603e+00 -2.313792603e+00 -2.765090650e+00 -2.765090650e+00 -1.946606177e+00 -1.946606177e+00 -2.556524925e+00 -2.556524925e+00 2.32 -2.484404274e+00 -2.484404274e+00 -3.014529872e+00 -3.014529872e+00 -2.048108870e+00 -2.048108870e+00 -2.810735417e+00 -2.810735417e+00 2.34 -2.632531682e+00 -2.632531682e+00 -3.230516188e+00 -3.230516188e+00 -2.134718322e+00 -2.134718322e+00 -3.033309148e+00 -3.033309148e+00 2.36 -2.760411535e+00 -2.760411535e+00 -3.416274557e+00 -3.416274557e+00 -2.207902058e+00 -2.207902058e+00 -3.227252984e+00 -3.227252984e+00 2.38 -2.870075850e+00 -2.870075850e+00 -3.574751553e+00 -3.574751553e+00 -2.268998234e+00 -2.268998234e+00 -3.395308882e+00 -3.395308882e+00 2.40 -2.963369593e+00 -2.963369593e+00 -3.708637837e+00 -3.708637837e+00 -2.319226369e+00 -2.319226369e+00 -3.539975942e+00 -3.539975942e+00 2.42 -3.041966893e+00 -3.041966893e+00 -3.820388938e+00 -3.820388938e+00 -2.359697222e+00 -2.359697222e+00 -3.663531810e+00 -3.663531810e+00 2.44 -3.107385890e+00 -3.107385890e+00 -3.912244393e+00 -3.912244393e+00 -2.391421884e+00 -2.391421884e+00 -3.768051754e+00 -3.768051754e+00 2.46 -3.161002342e+00 -3.161002342e+00 -3.986245371e+00 -3.986245371e+00 -2.415320109e+00 -2.415320109e+00 -3.855425842e+00 -3.855425842e+00 2.48 -3.204062112e+00 -3.204062112e+00 -4.044250954e+00 -4.044250954e+00 -2.432228011e+00 -2.432228011e+00 -3.927374702e+00 -3.927374702e+00 2.50 -3.237692602e+00 -3.237692602e+00 -4.087967371e+00 -4.087967371e+00 -2.442905113e+00 -2.442905113e+00 -3.985463903e+00 -3.985463903e+00 2.52 -3.262913225e+00 -3.262913225e+00 -4.119000219e+00 -4.119000219e+00 -2.448040833e+00 -2.448040833e+00 -4.031117131e+00 -4.031117131e+00 2.54 -3.280645010e+00 -3.280645010e+00 -4.138816238e+00 -4.138816238e+00 -2.448260454e+00 -2.448260454e+00 -4.065628280e+00 -4.065628280e+00 2.56 -3.291719389e+00 -3.291719389e+00 -4.148740545e+00 -4.148740545e+00 -2.444130592e+00 -2.444130592e+00 -4.090172508e+00 -4.090172508e+00 2.58 -3.296886240e+00 -3.296886240e+00 -4.149968914e+00 -4.149968914e+00 -2.435076261e+00 -2.435076261e+00 -4.105816388e+00 -4.105816388e+00 2.60 -3.296821262e+00 -3.296821262e+00 -4.143579063e+00 -4.143579063e+00 -2.411672792e+00 -2.411672792e+00 -4.113527226e+00 -4.113527226e+00 2.62 -3.292132706e+00 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