# 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 = FeMn2 # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 4.873716154e+02 0.92 4.491981318e+02 0.94 4.143902171e+02 0.96 3.826125381e+02 0.98 3.535675312e+02 1.00 3.269905996e+02 1.02 3.026460026e+02 1.04 2.803233135e+02 1.06 2.598343647e+02 1.08 2.410106081e+02 1.10 2.237008224e+02 1.12 2.077691208e+02 1.14 1.930932160e+02 1.16 1.795629017e+02 1.18 1.670787243e+02 1.20 1.555508182e+02 1.22 1.448978789e+02 1.24 1.350462602e+02 1.26 1.259291765e+02 1.28 1.174859959e+02 1.30 1.096616162e+02 1.32 1.024059082e+02 1.34 9.567322233e+01 1.36 8.942194897e+01 1.38 8.361412565e+01 1.40 7.821508659e+01 1.42 7.319314927e+01 1.44 6.851933306e+01 1.46 6.416710748e+01 1.48 6.011216573e+01 1.50 5.633222095e+01 1.52 5.280682324e+01 1.54 4.951719424e+01 1.56 4.644607814e+01 1.58 4.357760722e+01 1.60 4.089717996e+01 1.62 3.839135104e+01 1.64 3.604773158e+01 1.66 3.385489869e+01 1.68 3.180231341e+01 1.70 2.988024629e+01 1.72 2.807970954e+01 1.74 2.639239558e+01 1.76 2.481062087e+01 1.78 2.332727492e+01 1.80 2.193577371e+01 1.82 2.063001725e+01 1.84 1.940435080e+01 1.86 1.825352954e+01 1.88 1.717268614e+01 1.90 1.632936425e+01 1.92 1.724516957e+01 1.94 1.927951837e+01 1.96 2.158091825e+01 1.98 2.364155823e+01 2.00 2.519195124e+01 2.02 2.612204607e+01 2.04 2.642384081e+01 2.06 2.615044653e+01 2.08 2.538751491e+01 2.10 2.423389558e+01 2.12 2.278907566e+01 2.14 2.114551052e+01 2.16 1.938441914e+01 2.18 1.757396013e+01 2.20 1.576898070e+01 2.22 1.401174569e+01 2.24 1.233323712e+01 2.26 1.075472881e+01 2.28 9.289430476e+00 2.30 7.944075339e+00 2.32 6.720374319e+00 2.34 5.616293890e+00 2.36 4.627144873e+00 2.38 3.746482863e+00 2.40 2.966832845e+00 2.42 2.280257434e+00 2.44 1.678789915e+00 2.46 1.154755608e+00 2.48 7.010046899e-01 2.50 3.110793180e-01 2.52 -2.068794041e-02 2.54 -2.991369743e-01 2.56 -5.281199934e-01 2.58 -7.100077297e-01 2.60 -8.441346455e-01 2.62 -9.196088390e-01 2.64 -7.440707214e-01 2.66 -7.827590324e-01 2.68 -8.299002727e-01 2.70 -8.668175425e-01 2.72 -8.917910123e-01 2.74 -9.052261246e-01 2.76 -9.081068656e-01 2.78 -9.015811832e-01 2.80 -8.868116870e-01 2.82 -8.649142116e-01 2.84 -8.369316494e-01 2.86 -8.038238330e-01 2.88 -7.664652455e-01 2.90 -7.256467148e-01 2.92 -6.820791943e-01 2.94 -6.363985387e-01 2.96 -5.891707176e-01 2.98 -5.408971496e-01 3.00 -4.920199314e-01 3.02 -4.429268807e-01 3.04 -3.939563271e-01 3.06 -3.454016027e-01 3.08 -2.975152473e-01 3.10 -2.505129100e-01 3.12 -2.045769539e-01 3.14 -1.598597898e-01 3.16 -1.164869370e-01 3.18 -7.455983262e-02 3.20 -3.415841015e-02 3.22 4.656547149e-03 3.24 4.184125447e-02 3.26 7.736696202e-02 3.28 1.112181704e-01 3.30 1.433910041e-01 3.32 1.738917351e-01 3.34 2.027354455e-01 3.36 2.299448127e-01 3.38 2.555490132e-01 3.40 2.795827309e-01 3.42 3.020852635e-01 3.44 3.230997171e-01 3.46 3.426722837e-01 3.48 3.608515916e-01 3.50 3.776881258e-01 3.52 3.932337095e-01 3.54 4.075410437e-01 3.56 4.206632979e-01 3.58 4.326537501e-01 3.60 4.435654686e-01 3.62 4.534510357e-01 3.64 4.623623061e-01 3.66 4.703502003e-01 3.68 4.774645271e-01 3.70 4.837538353e-01 3.72 4.892652898e-01 3.74 4.940445715e-01 3.76 4.981357982e-01 3.78 5.015814645e-01 3.80 5.044223993e-01 3.82 5.066977382e-01 3.84 5.084449113e-01 3.86 5.096996415e-01 3.88 5.104959557e-01 3.90 5.108662043e-01 3.92 5.108410897e-01 3.94 5.104497018e-01 3.96 5.097195594e-01 3.98 5.086766565e-01 4.00 5.073455129e-01 4.02 5.057492274e-01 4.04 5.039095339e-01 4.06 5.018468578e-01 4.08 4.995803746e-01 4.10 4.971280680e-01 4.12 4.945067876e-01 4.14 4.917323063e-01 4.16 4.888193764e-01 4.18 4.857817841e-01 4.20 4.826324033e-01 4.22 4.793832458e-01 4.24 4.760455114e-01 4.26 4.726296348e-01 4.28 4.691453307e-01 4.30 4.656016367e-01 4.32 4.620069540e-01 4.34 4.583690861e-01 4.36 4.546952753e-01 4.38 4.509922371e-01 4.40 4.472661928e-01 4.42 4.435229001e-01 4.44 4.397676819e-01 4.46 4.360054534e-01 4.48 4.322407479e-01 4.50 4.284777403e-01 4.52 4.247202698e-01 4.54 4.209718613e-01 4.56 4.172357448e-01 4.58 4.135148744e-01 4.60 4.098119461e-01 4.62 4.061294135e-01 4.64 4.024695043e-01 4.66 3.988342339e-01 4.68 3.952254202e-01 4.70 3.916446955e-01 4.72 3.880935195e-01 4.74 3.845731900e-01 4.76 3.810848545e-01 4.78 3.776295196e-01 4.80 3.742080611e-01 4.82 3.708212328e-01 4.84 3.674696751e-01 4.86 3.641539229e-01 4.88 3.608744131e-01 4.90 3.576314920e-01 4.92 3.532671708e-01 4.94 3.331291475e-01 4.96 2.621959585e-01 4.98 1.176618588e-01 5.00 -1.997892788e-23 5.02 0.000000000e+00 5.04 0.000000000e+00 5.06 0.000000000e+00 5.08 0.000000000e+00 5.10 0.000000000e+00 5.12 0.000000000e+00 5.14 0.000000000e+00 5.16 0.000000000e+00 5.18 0.000000000e+00 5.20 0.000000000e+00 5.22 0.000000000e+00 5.24 0.000000000e+00 5.26 0.000000000e+00 5.28 0.000000000e+00 5.30 0.000000000e+00 5.32 0.000000000e+00 5.34 0.000000000e+00 5.36 0.000000000e+00 5.38 0.000000000e+00 5.40 0.000000000e+00 5.42 0.000000000e+00 5.44 0.000000000e+00 5.46 0.000000000e+00 5.48 0.000000000e+00 5.50 0.000000000e+00 5.52 0.000000000e+00 5.54 0.000000000e+00 5.56 0.000000000e+00 5.58 0.000000000e+00 5.60 0.000000000e+00 5.62 0.000000000e+00 5.64 0.000000000e+00 5.66 0.000000000e+00 5.68 0.000000000e+00 5.70 0.000000000e+00 5.72 0.000000000e+00 5.74 0.000000000e+00 5.76 0.000000000e+00 5.78 0.000000000e+00 5.80 0.000000000e+00 5.82 0.000000000e+00 5.84 0.000000000e+00 5.86 0.000000000e+00 5.88 0.000000000e+00 5.90 0.000000000e+00 5.92 0.000000000e+00 5.94 0.000000000e+00 5.96 0.000000000e+00 5.98 0.000000000e+00 6.00 0.000000000e+00