# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Liang-A-Goodelman-D-C-Hodge-A-M-et-al--Fe-Ni-Cr-Co-Ti # implementation = 2023--Liang-A--Fe-Ni-Cr-Co-Ti--LAMMPS--ipr1 # composition = FeNiTi2 # 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 2024-03-01 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 -1.858078979e+01 -1.858078979e+01 1.04 -2.048064634e+01 -2.048064634e+01 1.06 -2.232482193e+01 -2.232482193e+01 1.08 -2.400487042e+01 -2.400487042e+01 1.10 -2.542335422e+01 -2.542335422e+01 1.12 -2.654261482e+01 -2.654261482e+01 1.14 -2.723113550e+01 -2.723113550e+01 1.16 -2.739742155e+01 -2.739742155e+01 1.18 -2.713984643e+01 -2.713984643e+01 1.20 -2.647583623e+01 -2.647583623e+01 1.22 -2.542173501e+01 -2.542173501e+01 1.24 -2.416438907e+01 -2.416438907e+01 1.26 -2.293167393e+01 -2.293167393e+01 1.28 -2.177387706e+01 -2.177387706e+01 1.30 -2.069756397e+01 -2.069756397e+01 1.32 -1.977894010e+01 -1.977894010e+01 1.34 -1.906538527e+01 -1.906538527e+01 1.36 -1.855583468e+01 -1.855583468e+01 1.38 -1.824727857e+01 -1.824727857e+01 1.40 -1.814850783e+01 -1.814850783e+01 1.42 -1.827715233e+01 -1.827715233e+01 1.44 -1.867555604e+01 -1.867555604e+01 1.46 -1.933805544e+01 -1.933805544e+01 1.48 -2.019267034e+01 -2.019267034e+01 1.50 -2.115579053e+01 -2.115579053e+01 1.52 -2.215535551e+01 -2.215535551e+01 1.54 -2.313323572e+01 -2.313323572e+01 1.56 -2.401846220e+01 -2.401846220e+01 1.58 -2.474434539e+01 -2.474434539e+01 1.60 -2.527593855e+01 -2.527593855e+01 1.62 -2.559533729e+01 -2.559533729e+01 1.64 -2.565398711e+01 -2.565398711e+01 1.66 -2.538530371e+01 -2.538530371e+01 1.68 -2.475346689e+01 -2.475346689e+01 1.70 -2.379662873e+01 -2.379662873e+01 1.72 -2.257313499e+01 -2.257313499e+01 1.74 -2.113165965e+01 -2.113165965e+01 1.76 -1.953860072e+01 -1.953860072e+01 1.78 -1.786274058e+01 -1.786274058e+01 1.80 -1.616381168e+01 -1.616381168e+01 1.82 -1.449043102e+01 -1.449043102e+01 1.84 -1.287761940e+01 -1.287761940e+01 1.86 -1.134057950e+01 -1.134057950e+01 1.88 -9.879305980e+00 -9.879305980e+00 1.90 -8.492443454e+00 -8.492443454e+00 1.92 -7.186579555e+00 -7.186579555e+00 1.94 -5.974660950e+00 -5.974660950e+00 1.96 -4.860718213e+00 -4.860718213e+00 1.98 -3.823133028e+00 -3.823133028e+00 2.00 -2.836324465e+00 -2.836324465e+00 2.02 -1.888458983e+00 -1.888458983e+00 2.04 -9.772323817e-01 -9.772323817e-01 2.06 -1.019214245e-01 -1.019214245e-01 2.08 6.898950356e-01 6.898950356e-01 2.10 1.040870764e+00 1.040870764e+00 2.12 1.028609455e+00 1.028609455e+00 2.14 7.900142885e-01 7.900142885e-01 2.16 4.158256847e-01 4.158256847e-01 2.18 -3.076439965e-02 -3.076439965e-02 2.20 -5.058908444e-01 -5.058908444e-01 2.22 -9.809469972e-01 -9.809469972e-01 2.24 -1.439357375e+00 -1.439357375e+00 2.26 -1.869824860e+00 -1.869824860e+00 2.28 -2.265033666e+00 -2.265033666e+00 2.30 -2.619433162e+00 -2.619433162e+00 2.32 -2.929705738e+00 -2.929705738e+00 2.34 -3.198075723e+00 -3.198075723e+00 2.36 -3.427623147e+00 -3.427623147e+00 2.38 -3.621039379e+00 -3.621039379e+00 2.40 -3.782239115e+00 -3.782239115e+00 2.42 -3.915702001e+00 -3.915702001e+00 2.44 -4.025129782e+00 -4.025129782e+00 2.46 -4.114138269e+00 -4.114138269e+00 2.48 -4.186857390e+00 -4.186857390e+00 2.50 -4.247617899e+00 -4.247617899e+00 2.52 -4.300283385e+00 -4.300283385e+00 2.54 -4.347672918e+00 -4.347672918e+00 2.56 -4.390439360e+00 -4.390439360e+00 2.58 -4.428717380e+00 -4.428717380e+00 2.60 -4.462523254e+00 -4.462523254e+00 2.62 -4.491507587e+00 -4.491507587e+00 2.64 -4.514623590e+00 -4.514623590e+00 2.66 -4.530393353e+00 -4.530393353e+00 2.68 -4.537239528e+00 -4.537239528e+00 2.70 -4.534315920e+00 -4.534315920e+00 2.72 -4.521952574e+00 -4.521952574e+00 2.74 -4.500648837e+00 -4.500648837e+00 2.76 -4.470807990e+00 -4.470807990e+00 2.78 -4.432997637e+00 -4.432997637e+00 2.80 -4.387825561e+00 -4.387825561e+00 2.82 -4.335915788e+00 -4.335915788e+00 2.84 -4.277982811e+00 -4.277982811e+00 2.86 -4.214695610e+00 -4.214695610e+00 2.88 -4.146649631e+00 -4.146649631e+00 2.90 -4.074554085e+00 -4.074554085e+00 2.92 -3.999175371e+00 -3.999175371e+00 2.94 -3.921310733e+00 -3.921310733e+00 2.96 -3.841758473e+00 -3.841758473e+00 2.98 -3.761307562e+00 -3.761307562e+00 3.00 -3.680754946e+00 -3.680754946e+00 3.02 -3.600915305e+00 -3.600915305e+00 3.04 -3.522477155e+00 -3.522477155e+00 3.06 -3.445804532e+00 -3.445804532e+00 3.08 -3.371138965e+00 -3.371138965e+00 3.10 -3.298553062e+00 -3.298553062e+00 3.12 -3.228092670e+00 -3.228092670e+00 3.14 -3.159804641e+00 -3.159804641e+00 3.16 -3.093751514e+00 -3.093751514e+00 3.18 -3.030030647e+00 -3.030030647e+00 3.20 -2.968789425e+00 -2.968789425e+00 3.22 -2.909978385e+00 -2.909978385e+00 3.24 -2.853280252e+00 -2.853280252e+00 3.26 -2.798346110e+00 -2.798346110e+00 3.28 -2.744878602e+00 -2.744878602e+00 3.30 -2.692631407e+00 -2.692631407e+00 3.32 -2.641299409e+00 -2.641299409e+00 3.34 -2.590071120e+00 -2.590071120e+00 3.36 -2.537046335e+00 -2.537046335e+00 3.38 -2.480684068e+00 -2.480684068e+00 3.40 -2.419929036e+00 -2.419929036e+00 3.42 -2.353970325e+00 -2.353970325e+00 3.44 -2.282034468e+00 -2.282034468e+00 3.46 -2.203279306e+00 -2.203279306e+00 3.48 -2.116804558e+00 -2.116804558e+00 3.50 -2.021783596e+00 -2.021783596e+00 3.52 -1.917490229e+00 -1.917490229e+00 3.54 -1.803310938e+00 -1.803310938e+00 3.56 -1.678806266e+00 -1.678806266e+00 3.58 -1.543697128e+00 -1.543697128e+00 3.60 -1.397763322e+00 -1.397763322e+00 3.62 -1.240938227e+00 -1.240938227e+00 3.64 -1.074816623e+00 -1.074816623e+00 3.66 -9.177934948e-01 -9.177934948e-01 3.68 -8.591497670e-01 -8.591497670e-01 3.70 -8.034643777e-01 -8.034643777e-01 3.72 -7.509080323e-01 -7.509080323e-01 3.74 -7.015996026e-01 -7.015996026e-01 3.76 -6.556038036e-01 -6.556038036e-01 3.78 -6.129471683e-01 -6.129471683e-01 3.80 -5.736201931e-01 -5.736201931e-01 3.82 -5.375798901e-01 -5.375798901e-01 3.84 -5.047524537e-01 -5.047524537e-01 3.86 -4.750372076e-01 -4.750372076e-01 3.88 -4.483227606e-01 -4.483227606e-01 3.90 -4.244826781e-01 -4.244826781e-01 3.92 -4.033708589e-01 -4.033708589e-01 3.94 -3.848256987e-01 -3.848256987e-01 3.96 -3.686738606e-01 -3.686738606e-01 3.98 -3.547280395e-01 -3.547280395e-01 4.00 -3.427880593e-01 -3.427880593e-01 4.02 -3.326533909e-01 -3.326533909e-01 4.04 -3.241431752e-01 -3.241431752e-01 4.06 -3.170742264e-01 -3.170742264e-01 4.08 -3.112837914e-01 -3.112837914e-01 4.10 -3.066377200e-01 -3.066377200e-01 4.12 -3.029999085e-01 -3.029999085e-01 4.14 -3.002343743e-01 -3.002343743e-01 4.16 -2.982086055e-01 -2.982086055e-01 4.18 -2.967892613e-01 -2.967892613e-01 4.20 -2.958438556e-01 -2.958438556e-01 4.22 -2.952466822e-01 -2.952466822e-01 4.24 -2.948750429e-01 -2.948750429e-01 4.26 -2.946075049e-01 -2.946075049e-01 4.28 -2.943216780e-01 -2.943216780e-01 4.30 -2.938851441e-01 -2.938851441e-01 4.32 -2.931662177e-01 -2.931662177e-01 4.34 -2.920396943e-01 -2.920396943e-01 4.36 -2.904384510e-01 -2.904384510e-01 4.38 -2.883572604e-01 -2.883572604e-01 4.40 -2.857968276e-01 -2.857968276e-01 4.42 -2.827623282e-01 -2.827623282e-01 4.44 -2.792647364e-01 -2.792647364e-01 4.46 -2.753226012e-01 -2.753226012e-01 4.48 -2.709640419e-01 -2.709640419e-01 4.50 -2.662297193e-01 -2.662297193e-01 4.52 -2.611664568e-01 -2.611664568e-01 4.54 -2.558040200e-01 -2.558040200e-01 4.56 -2.501914963e-01 -2.501914963e-01 4.58 -2.444012809e-01 -2.444012809e-01 4.60 -2.385266813e-01 -2.385266813e-01 4.62 -2.326785542e-01 -2.326785542e-01 4.64 -2.269793321e-01 -2.269793321e-01 4.66 -2.215534446e-01 -2.215534446e-01 4.68 -2.165151423e-01 -2.165151423e-01 4.70 -2.119598709e-01 -2.119598709e-01 4.72 -2.079618155e-01 -2.079618155e-01 4.74 -2.045530648e-01 -2.045530648e-01 4.76 -2.017169794e-01 -2.017169794e-01 4.78 -1.993962065e-01 -1.993962065e-01 4.80 -1.975005525e-01 -1.975005525e-01 4.82 -1.959133405e-01 -1.959133405e-01 4.84 -1.945035034e-01 -1.945035034e-01 4.86 -1.931378799e-01 -1.931378799e-01 4.88 -1.916917290e-01 -1.916917290e-01 4.90 -1.900554744e-01 -1.900554744e-01 4.92 -1.881388565e-01 -1.881388565e-01 4.94 -1.858721223e-01 -1.858721223e-01 4.96 -1.832049100e-01 -1.832049100e-01 4.98 -1.801040806e-01 -1.801040806e-01 5.00 -1.765502528e-01 -1.765502528e-01 5.02 -1.725356397e-01 -1.725356397e-01 5.04 -1.680661736e-01 -1.680661736e-01 5.06 -1.631481222e-01 -1.631481222e-01 5.08 -1.577840797e-01 -1.577840797e-01 5.10 -1.519788418e-01 -1.519788418e-01 5.12 -1.457403763e-01 -1.457403763e-01 5.14 -1.390809184e-01 -1.390809184e-01 5.16 -1.320179924e-01 -1.320179924e-01 5.18 -1.245760911e-01 -1.245760911e-01 5.20 -1.167879848e-01 -1.167879848e-01 5.22 -1.086930054e-01 -1.086930054e-01 5.24 -1.003388823e-01 -1.003388823e-01 5.26 -9.178772592e-02 -9.178772592e-02 5.28 -8.311587371e-02 -8.311587371e-02 5.30 -7.441385771e-02 -7.441385771e-02 5.32 -6.578509120e-02 -6.578509120e-02 5.34 -5.734340418e-02 -5.734340418e-02 5.36 -4.920838831e-02 -4.920838831e-02 5.38 -4.149976238e-02 -4.149976238e-02 5.40 -3.432995659e-02 -3.432995659e-02 5.42 -2.779652117e-02 -2.779652117e-02 5.44 -2.197489671e-02 -2.197489671e-02 5.46 -1.691261108e-02 -1.691261108e-02 5.48 -1.262593506e-02 -1.262593506e-02 5.50 -9.099979908e-03 -9.099979908e-03 5.52 -6.289499818e-03 -6.289499818e-03 5.54 -4.126696434e-03 -4.126696434e-03 5.56 -2.530438493e-03 -2.530438493e-03 5.58 -1.408871110e-03 -1.408871110e-03 5.60 -6.675160292e-04 -6.675160292e-04 5.62 -2.163298449e-04 -2.163298449e-04 5.64 2.555501944e-05 2.555501944e-05 5.66 1.271591677e-04 1.271591677e-04 5.68 1.438118351e-04 1.438118351e-04 5.70 1.173050379e-04 1.173050379e-04 5.72 7.666414314e-05 7.666414314e-05 5.74 3.963704768e-05 3.963704768e-05 5.76 1.464827243e-05 1.464827243e-05 5.78 2.760994837e-06 2.760994837e-06 5.80 -5.092456885e-10 -4.574137919e-10 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