# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = CMnSi2 # 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 3.182199790e+02 3.182199790e+02 1.00 2.945158590e+02 2.945158590e+02 1.02 2.728690783e+02 2.728690783e+02 1.04 2.530772729e+02 2.530772729e+02 1.06 2.349581122e+02 2.349581122e+02 1.08 2.183476419e+02 2.183476419e+02 1.10 2.030986727e+02 2.030986727e+02 1.12 1.890792449e+02 1.890792449e+02 1.14 1.761711826e+02 1.761711826e+02 1.16 1.642687417e+02 1.642687417e+02 1.18 1.532773594e+02 1.532773594e+02 1.20 1.431125038e+02 1.431125038e+02 1.22 1.336986196e+02 1.336986196e+02 1.24 1.249681701e+02 1.249681701e+02 1.26 1.168607669e+02 1.168607669e+02 1.28 1.093223837e+02 1.093223837e+02 1.30 1.023046488e+02 1.023046488e+02 1.32 9.576420850e+01 9.576420850e+01 1.34 8.966215753e+01 8.966215753e+01 1.36 8.396352959e+01 8.396352959e+01 1.38 7.863684200e+01 7.863684200e+01 1.40 7.365369028e+01 7.365369028e+01 1.42 6.898838675e+01 6.898838675e+01 1.44 6.461763808e+01 6.461763808e+01 1.46 6.052025805e+01 6.052025805e+01 1.48 5.667691003e+01 5.667691003e+01 1.50 5.306983752e+01 5.306983752e+01 1.52 4.968252982e+01 4.968252982e+01 1.54 4.649952935e+01 4.649952935e+01 1.56 4.350631167e+01 4.350631167e+01 1.58 4.068916372e+01 4.068916372e+01 1.60 3.803505206e+01 3.803505206e+01 1.62 3.553147101e+01 3.553147101e+01 1.64 3.316625343e+01 3.316625343e+01 1.66 3.092731303e+01 3.092731303e+01 1.68 2.880225888e+01 2.880225888e+01 1.70 2.677775731e+01 2.677775731e+01 1.72 2.483835297e+01 2.483835297e+01 1.74 2.296398414e+01 2.296398414e+01 1.76 2.112372943e+01 2.112372943e+01 1.78 1.925490776e+01 1.925490776e+01 1.80 1.713020469e+01 1.713020469e+01 1.82 1.438981842e+01 1.438981842e+01 1.84 1.438499680e+01 1.438499680e+01 1.86 1.429310817e+01 1.429310817e+01 1.88 1.411016061e+01 1.411016061e+01 1.90 1.385698445e+01 1.385698445e+01 1.92 1.355106508e+01 1.355106508e+01 1.94 1.320592833e+01 1.320592833e+01 1.96 1.283205943e+01 1.283205943e+01 1.98 1.243768765e+01 1.243768765e+01 2.00 1.202934774e+01 1.202934774e+01 2.02 1.161227676e+01 1.161227676e+01 2.04 1.119069904e+01 1.119069904e+01 2.06 1.076803569e+01 1.076803569e+01 2.08 1.034706203e+01 1.034706203e+01 2.10 9.930028330e+00 9.930028330e+00 2.12 9.518754045e+00 9.518754045e+00 2.14 9.114702520e+00 9.114702520e+00 2.16 8.719040979e+00 8.719040979e+00 2.18 8.332689282e+00 8.332689282e+00 2.20 7.956359915e+00 7.956359915e+00 2.22 7.590591076e+00 7.590591076e+00 2.24 7.235774260e+00 7.235774260e+00 2.26 6.892177376e+00 6.892177376e+00 2.28 6.559964251e+00 6.559964251e+00 2.30 6.239211136e+00 6.239211136e+00 2.32 5.929920741e+00 5.929920741e+00 2.34 5.632034208e+00 5.632034208e+00 2.36 5.345441341e+00 5.345441341e+00 2.38 5.069989376e+00 5.069989376e+00 2.40 4.805490509e+00 4.805490509e+00 2.42 4.551728358e+00 4.551728358e+00 2.44 4.308463525e+00 4.308463525e+00 2.46 4.075438375e+00 4.075438375e+00 2.48 3.852381147e+00 3.852381147e+00 2.50 3.639009490e+00 3.639009490e+00 2.52 3.435033494e+00 3.435033494e+00 2.54 3.240158286e+00 3.240158286e+00 2.56 3.054086261e+00 3.054086261e+00 2.58 2.876518971e+00 2.876518971e+00 2.60 2.707040759e+00 2.707040759e+00 2.62 2.568520755e+00 2.568520755e+00 2.64 2.479831529e+00 2.479831529e+00 2.66 2.431093802e+00 2.431093802e+00 2.68 2.413652170e+00 2.413652170e+00 2.70 2.420085180e+00 2.420085180e+00 2.72 2.444070888e+00 2.444070888e+00 2.74 2.480263790e+00 2.480263790e+00 2.76 2.524182342e+00 2.524182342e+00 2.78 2.572106795e+00 2.572106795e+00 2.80 2.620986348e+00 2.620986348e+00 2.82 2.668355077e+00 2.668355077e+00 2.84 2.712256180e+00 2.712256180e+00 2.86 2.751173672e+00 2.751173672e+00 2.88 2.783971127e+00 2.783971127e+00 2.90 2.809836933e+00 2.809836933e+00 2.92 2.828235372e+00 2.828235372e+00 2.94 2.838863212e+00 2.838863212e+00 2.96 2.841611249e+00 2.841611249e+00 2.98 2.836530340e+00 2.836530340e+00 3.00 2.823801599e+00 2.823801599e+00 3.02 2.803710294e+00 2.803710294e+00 3.04 2.776623109e+00 2.776623109e+00 3.06 2.742968476e+00 2.742968476e+00 3.08 2.703219607e+00 2.703219607e+00 3.10 2.657879991e+00 2.657879991e+00 3.12 2.607471076e+00 2.607471076e+00 3.14 2.552521887e+00 2.552521887e+00 3.16 2.493560388e+00 2.493560388e+00 3.18 2.431106352e+00 2.431106352e+00 3.20 2.365665585e+00 2.365665585e+00 3.22 2.297725327e+00 2.297725327e+00 3.24 2.227750674e+00 2.227750674e+00 3.26 2.156181896e+00 2.156181896e+00 3.28 2.083432516e+00 2.083432516e+00 3.30 2.009888060e+00 2.009888060e+00 3.32 1.935905354e+00 1.935905354e+00 3.34 1.861812299e+00 1.861812299e+00 3.36 1.787908041e+00 1.787908041e+00 3.38 1.714463467e+00 1.714463467e+00 3.40 1.641721956e+00 1.641721956e+00 3.42 1.569900356e+00 1.569900356e+00 3.44 1.499190107e+00 1.499190107e+00 3.46 1.429758505e+00 1.429758505e+00 3.48 1.361750038e+00 1.361750038e+00 3.50 1.295287790e+00 1.295287790e+00 3.52 1.230474874e+00 1.230474874e+00 3.54 1.167395871e+00 1.167395871e+00 3.56 1.106118270e+00 1.106118270e+00 3.58 1.046693872e+00 1.046693872e+00 3.60 9.891601742e-01 9.891601742e-01 3.62 9.335416933e-01 9.335416933e-01 3.64 8.798512475e-01 8.798512475e-01 3.66 8.280911738e-01 8.280911738e-01 3.68 7.782544838e-01 7.782544838e-01 3.70 7.303259550e-01 7.303259550e-01 3.72 6.842831528e-01 6.842831528e-01 3.74 6.400973861e-01 6.400973861e-01 3.76 5.977345959e-01 5.977345959e-01 3.78 5.571561750e-01 5.571561750e-01 3.80 5.183197254e-01 5.183197254e-01 3.82 4.811797515e-01 4.811797515e-01 3.84 4.456882925e-01 4.456882925e-01 3.86 4.117954978e-01 4.117954978e-01 3.88 3.794501468e-01 3.794501468e-01 3.90 3.486001165e-01 3.486001165e-01 3.92 3.191928011e-01 3.191928011e-01 3.94 2.911754843e-01 2.911754843e-01 3.96 2.644956702e-01 2.644956702e-01 3.98 2.391013760e-01 2.391013760e-01 4.00 2.149415748e-01 2.149415748e-01 4.02 1.919668743e-01 1.919668743e-01 4.04 1.701296614e-01 1.701296614e-01 4.06 1.493840445e-01 1.493840445e-01 4.08 1.296857965e-01 1.296857965e-01 4.10 1.109922986e-01 1.109922986e-01 4.12 9.326248673e-02 9.326248673e-02 4.14 7.645679884e-02 7.645679884e-02 4.16 6.053712446e-02 6.053712446e-02 4.18 4.546675535e-02 4.546675535e-02 4.20 3.121033788e-02 3.121033788e-02 4.22 1.773382701e-02 1.773382701e-02 4.24 5.004441486e-03 5.004441486e-03 4.26 -7.009379421e-03 -7.009379421e-03 4.28 -1.833801773e-02 -1.833801773e-02 4.30 -2.901071746e-02 -2.901071746e-02 4.32 -3.905562380e-02 -3.905562380e-02 4.34 -4.849982114e-02 -4.849982114e-02 4.36 -5.736936995e-02 -5.736936995e-02 4.38 -6.568934229e-02 -6.568934229e-02 4.40 -7.348385632e-02 -7.348385632e-02 4.42 -8.077610967e-02 -8.077610967e-02 4.44 -8.758841161e-02 -8.758841161e-02 4.46 -9.394221434e-02 -9.394221434e-02 4.48 -9.985814317e-02 -9.985814317e-02 4.50 -1.053560256e-01 -1.053560256e-01 4.52 -1.104549198e-01 -1.104549198e-01 4.54 -1.151731415e-01 -1.151731415e-01 4.56 -1.195282910e-01 -1.195282910e-01 4.58 -1.235372780e-01 -1.235372780e-01 4.60 -1.272163469e-01 -1.272163469e-01 4.62 -1.305811001e-01 -1.305811001e-01 4.64 -1.336465215e-01 -1.336465215e-01 4.66 -1.364269987e-01 -1.364269987e-01 4.68 -1.389363443e-01 -1.389363443e-01 4.70 -1.411878169e-01 -1.411878169e-01 4.72 -1.431941413e-01 -1.431941413e-01 4.74 -1.449675277e-01 -1.449675277e-01 4.76 -1.465196906e-01 -1.465196906e-01 4.78 -1.478618670e-01 -1.478618670e-01 4.80 -1.490048338e-01 -1.490048338e-01 4.82 -1.499589249e-01 -1.499589249e-01 4.84 -1.507340473e-01 -1.507340473e-01 4.86 -1.513396970e-01 -1.513396970e-01 4.88 -1.517849743e-01 -1.517849743e-01 4.90 -1.520785984e-01 -1.520785984e-01 4.92 -1.520094207e-01 -1.520094207e-01 4.94 -1.485372808e-01 -1.485372808e-01 4.96 -1.317337952e-01 -1.317337952e-01 4.98 -8.079749896e-02 -8.079749896e-02 5.00 -6.473004137e-23 -6.473554077e-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 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