# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = FeMn3 # 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 2024-11-27 r A15--Cr3Si D0_3--BiF3 L1_2--AuCu3 0.50 nan nan nan 0.52 nan nan nan 0.54 nan nan nan 0.56 nan nan nan 0.58 nan nan nan 0.60 nan nan nan 0.62 nan nan nan 0.64 nan nan nan 0.66 nan nan nan 0.68 nan nan nan 0.70 nan nan nan 0.72 nan nan nan 0.74 nan nan nan 0.76 nan nan nan 0.78 nan nan nan 0.80 nan nan nan 0.82 nan nan nan 0.84 nan nan nan 0.86 nan nan nan 0.88 nan nan nan 0.90 8.387009838e+03 nan nan 0.92 7.556071584e+03 nan nan 0.94 6.801192437e+03 nan nan 0.96 6.114926096e+03 nan nan 0.98 5.490920810e+03 nan nan 1.00 4.921887408e+03 7.704837717e+03 8.983707247e+03 1.02 4.401371981e+03 6.992192607e+03 8.194318356e+03 1.04 3.923939293e+03 6.337815597e+03 7.469583253e+03 1.06 3.484842733e+03 5.740416713e+03 6.802187889e+03 1.08 3.079810563e+03 5.195767947e+03 6.185888574e+03 1.10 2.705376136e+03 4.695419267e+03 5.617173203e+03 1.12 2.359201872e+03 4.233566225e+03 5.095352784e+03 1.14 2.039182574e+03 3.806118402e+03 4.615846936e+03 1.16 1.745474780e+03 3.409959914e+03 4.171440454e+03 1.18 1.478087116e+03 3.043654190e+03 3.757633500e+03 1.20 1.232512224e+03 2.705553609e+03 3.372844269e+03 1.22 1.004831528e+03 2.392268715e+03 3.018089817e+03 1.24 8.056795058e+02 2.100881286e+03 2.692518324e+03 1.26 6.485087932e+02 1.829441772e+03 2.391609985e+03 1.28 5.240344359e+02 1.576130240e+03 2.111766594e+03 1.30 4.249024769e+02 1.339108972e+03 1.851020214e+03 1.32 3.455323632e+02 1.116759705e+03 1.607739864e+03 1.34 2.818378878e+02 9.102143055e+02 1.380642052e+03 1.36 2.308350217e+02 7.406193785e+02 1.169038849e+03 1.38 1.899166501e+02 6.071424529e+02 9.721975297e+02 1.40 1.567057737e+02 5.006741218e+02 8.008123195e+02 1.42 1.294417252e+02 4.145106333e+02 6.620708596e+02 1.44 1.069371396e+02 3.442918398e+02 5.490976554e+02 1.46 8.830490822e+01 2.868037707e+02 4.566077944e+02 1.48 7.284250490e+01 2.394950373e+02 3.804889063e+02 1.50 5.998816088e+01 2.003490562e+02 3.175149060e+02 1.52 4.930458679e+01 1.677854719e+02 2.651609222e+02 1.54 4.043771093e+01 1.405595052e+02 2.215233569e+02 1.56 3.309312582e+01 1.177003437e+02 1.851872087e+02 1.58 2.701534828e+01 9.844845251e+01 1.549742894e+02 1.60 2.198308403e+01 8.219760287e+01 1.297849982e+02 1.62 1.780603559e+01 6.846422931e+01 1.086718062e+02 1.64 1.431853997e+01 5.687184376e+01 9.091256015e+01 1.66 1.138715350e+01 4.711366795e+01 7.594656700e+01 1.68 8.919914802e+00 3.891448377e+01 6.331249925e+01 1.70 6.843402207e+00 3.201883051e+01 5.262256796e+01 1.72 5.095458530e+00 2.620718760e+01 4.355458214e+01 1.74 3.627341460e+00 2.130079242e+01 3.585443874e+01 1.76 2.399344168e+00 1.716257586e+01 2.931870059e+01 1.78 1.373474211e+00 1.368642327e+01 2.377825933e+01 1.80 5.156086608e-01 1.078015734e+01 1.909765034e+01 1.82 -1.981383138e-01 8.364041274e+00 1.516770299e+01 1.84 -7.862325409e-01 6.369261417e+00 1.189157058e+01 1.86 -1.267264319e+00 4.733535215e+00 9.181563824e+00 1.88 -1.654865603e+00 3.401355080e+00 6.961136693e+00 1.90 -1.961486036e+00 2.324495948e+00 5.160323998e+00 1.92 -2.199173300e+00 1.459294455e+00 3.710045283e+00 1.94 -2.376947190e+00 7.630960508e-01 2.546090897e+00 1.96 -2.502649307e+00 1.973918030e-01 1.609833815e+00 1.98 -2.589033757e+00 -2.736823203e-01 8.496539797e-01 2.00 -2.648844791e+00 -6.828475169e-01 2.212413017e-01 2.02 -2.694219847e+00 -1.052739855e+00 -3.096021680e-01 2.04 -2.735917678e+00 -1.389238974e+00 -7.572902004e-01 2.06 -2.781490690e+00 -1.694218351e+00 -1.130623829e+00 2.08 -2.830386054e+00 -1.968548827e+00 -1.437501224e+00 2.10 -2.880295044e+00 -2.212565949e+00 -1.684672321e+00 2.12 -2.928483697e+00 -2.427799186e+00 -1.880948992e+00 2.14 -2.971128923e+00 -2.615259180e+00 -2.038810530e+00 2.16 -3.005279911e+00 -2.774718210e+00 -2.170343510e+00 2.18 -3.031372128e+00 -2.905740036e+00 -2.286874393e+00 2.20 -3.050981563e+00 -3.008403902e+00 -2.397973479e+00 2.22 -3.065659696e+00 -3.082831868e+00 -2.509560731e+00 2.24 -3.075882471e+00 -3.129788750e+00 -2.620819036e+00 2.26 -3.080780356e+00 -3.153308146e+00 -2.729043810e+00 2.28 -3.078937591e+00 -3.158326603e+00 -2.831311791e+00 2.30 -3.069211469e+00 -3.150367745e+00 -2.924469153e+00 2.32 -3.051141969e+00 -3.135840872e+00 -3.005502087e+00 2.34 -3.025061605e+00 -3.121722761e+00 -3.073640012e+00 2.36 -2.991452812e+00 -3.112752100e+00 -3.129648409e+00 2.38 -2.951317118e+00 -3.108635395e+00 -3.174236970e+00 2.40 -2.906026433e+00 -3.106987491e+00 -3.207967773e+00 2.42 -2.856954552e+00 -3.104943948e+00 -3.231841857e+00 2.44 -2.805464730e+00 -3.100030501e+00 -3.247336036e+00 2.46 -2.752832799e+00 -3.090439375e+00 -3.255420925e+00 2.48 -2.700270104e+00 -3.075744952e+00 -3.256540853e+00 2.50 -2.648985618e+00 -3.056496859e+00 -3.251074909e+00 2.52 -2.599897862e+00 -3.033392002e+00 -3.239265339e+00 2.54 -2.552737855e+00 -3.007041688e+00 -3.220925201e+00 2.56 -2.506927904e+00 -2.977988323e+00 -3.195735764e+00 2.58 -2.461892530e+00 -2.946765124e+00 -3.163513969e+00 2.60 -2.417058932e+00 -2.913898107e+00 -3.125130836e+00 2.62 -2.371857362e+00 -2.879907833e+00 -3.081879011e+00 2.64 -2.325721412e+00 -2.845310925e+00 -3.035058071e+00 2.66 -2.278093868e+00 -2.810615037e+00 -2.986195616e+00 2.68 -2.228795837e+00 -2.776032021e+00 -2.937065910e+00 2.70 -2.178255223e+00 -2.741297472e+00 -2.889579794e+00 2.72 -2.126960254e+00 -2.706096596e+00 -2.845015861e+00 2.74 -2.075404410e+00 -2.670094374e+00 -2.803113252e+00 2.76 -2.024069982e+00 -2.632913589e+00 -2.762967082e+00 2.78 -1.973250754e+00 -2.594174700e+00 -2.723455325e+00 2.80 -1.923111557e+00 -2.553500711e+00 -2.683495396e+00 2.82 -1.873777261e+00 -2.510518922e+00 -2.642169509e+00 2.84 -1.824897414e+00 -2.465002705e+00 -2.598756706e+00 2.86 -1.775814238e+00 -2.416990974e+00 -2.552984661e+00 2.88 -1.725868016e+00 -2.366555006e+00 -2.504876658e+00 2.90 -1.674442768e+00 -2.313878902e+00 -2.454629788e+00 2.92 -1.621004617e+00 -2.259362655e+00 -2.402761763e+00 2.94 -1.565030939e+00 -2.203434024e+00 -2.349828999e+00 2.96 -1.506000835e+00 -2.146524014e+00 -2.296390155e+00 2.98 -1.443640200e+00 -2.089071982e+00 -2.243006241e+00 3.00 -1.378628652e+00 -2.031537821e+00 -2.190240712e+00 3.02 -1.311877309e+00 -1.974253961e+00 -2.138659531e+00 3.04 -1.244296979e+00 -1.917522828e+00 -2.088831208e+00 3.06 -1.176797458e+00 -1.861648487e+00 -2.041326824e+00 3.08 -1.110282508e+00 -1.806871661e+00 -1.996623465e+00 3.10 -1.045737139e+00 -1.752999123e+00 -1.954549374e+00 3.12 -9.842227456e-01 -1.699620249e+00 -1.914609945e+00 3.14 -9.262136615e-01 -1.646317910e+00 -1.876305182e+00 3.16 -8.713236903e-01 -1.592783229e+00 -1.839137546e+00 3.18 -8.190896539e-01 -1.539104544e+00 -1.802611900e+00 3.20 -7.690366963e-01 -1.485460917e+00 -1.766235443e+00 3.22 -7.206753477e-01 -1.432036618e+00 -1.729517634e+00 3.24 -6.734984440e-01 -1.379029922e+00 -1.691970112e+00 3.26 -6.269817706e-01 -1.326673206e+00 -1.653118364e+00 3.28 -5.806839378e-01 -1.275416587e+00 -1.612760487e+00 3.30 -5.345852598e-01 -1.225888927e+00 -1.570967068e+00 3.32 -4.888834316e-01 -1.178537823e+00 -1.527822180e+00 3.34 -4.435770814e-01 -1.133346584e+00 -1.483411454e+00 3.36 -3.998744486e-01 -1.090108478e+00 -1.437821892e+00 3.38 -3.602835479e-01 -1.048551698e+00 -1.391141648e+00 3.40 -3.182383782e-01 -1.008355329e+00 -1.343459745e+00 3.42 -2.721213520e-01 -9.691756526e-01 -1.294865746e+00 3.44 -2.284349939e-01 -9.306725242e-01 -1.245457709e+00 3.46 -1.923227436e-01 -8.925377210e-01 -1.195369088e+00 3.48 -1.646294330e-01 -8.543795530e-01 -1.144554513e+00 3.50 -1.443355644e-01 -8.159692208e-01 -1.092919533e+00 3.52 -1.295930014e-01 -7.771622131e-01 -1.040366715e+00 3.54 -1.190678425e-01 -7.378116172e-01 -9.867942780e-01 3.56 -1.115937617e-01 -6.977659517e-01 -9.320943679e-01 3.58 -1.060816370e-01 -6.568681192e-01 -8.761509226e-01 3.60 -1.007923341e-01 -6.149574600e-01 -8.188375384e-01 3.62 -9.473363575e-02 -5.719144426e-01 -7.600140589e-01 3.64 -8.744386051e-02 -5.276849520e-01 -6.995790632e-01 3.66 -7.883388198e-02 -4.825217935e-01 -6.378892315e-01 3.68 -6.926427063e-02 -4.368368907e-01 -5.755292444e-01 3.70 -5.943077168e-02 -3.905616576e-01 -5.130715964e-01 3.72 -4.977868204e-02 -3.454203285e-01 -4.510855397e-01 3.74 -4.064612978e-02 -3.034549134e-01 -3.897550741e-01 3.76 -3.228671387e-02 -2.606499944e-01 -3.313935244e-01 3.78 -2.486430296e-02 -2.142982643e-01 -2.773408660e-01 3.80 -1.848866640e-02 -1.655400063e-01 -2.225506905e-01 3.82 -1.323858352e-02 -1.204850554e-01 -1.663274018e-01 3.84 -9.097816553e-03 -8.111303648e-02 -1.154184782e-01 3.86 -5.933195654e-03 -4.361675529e-02 -6.501536673e-02 3.88 -3.605577148e-03 -1.319843535e-02 -2.036699249e-02 3.90 -1.980524843e-03 7.358388761e-03 1.072858568e-02 3.92 -9.286559363e-04 1.962750815e-02 2.935102484e-02 3.94 -3.249108443e-04 2.592523205e-02 3.887233553e-02 3.96 -4.736830745e-05 2.822276134e-02 4.233291778e-02 3.98 2.397432282e-05 2.805678152e-02 4.208515576e-02 4.00 8.197348836e-06 2.663350110e-02 3.995025165e-02 4.02 6.315489409e-08 2.479242087e-02 3.718863131e-02 4.04 0.000000000e+00 2.274259157e-02 3.411388735e-02 4.06 0.000000000e+00 2.055324026e-02 3.082986038e-02 4.08 0.000000000e+00 1.829359596e-02 2.744039394e-02 4.10 0.000000000e+00 1.603288771e-02 2.404933156e-02 4.12 0.000000000e+00 1.384034452e-02 2.076051679e-02 4.14 0.000000000e+00 1.178519544e-02 1.767779317e-02 4.16 0.000000000e+00 9.928130903e-03 1.489219636e-02 4.18 0.000000000e+00 8.277147197e-03 1.241572080e-02 4.20 0.000000000e+00 6.820159129e-03 1.023023869e-02 4.22 0.000000000e+00 5.545041970e-03 8.317562955e-03 4.24 0.000000000e+00 4.439670994e-03 6.659506491e-03 4.26 0.000000000e+00 3.491921474e-03 5.237882211e-03 4.28 0.000000000e+00 2.689668682e-03 4.034503022e-03 4.30 0.000000000e+00 2.020787890e-03 3.031181835e-03 4.32 0.000000000e+00 1.473154372e-03 2.209731558e-03 4.34 0.000000000e+00 1.034643400e-03 1.551965099e-03 4.36 0.000000000e+00 6.931302463e-04 1.039695369e-03 4.38 0.000000000e+00 4.364901842e-04 6.547352764e-04 4.40 0.000000000e+00 2.525984863e-04 3.788977294e-04 4.42 0.000000000e+00 1.293304250e-04 1.939956374e-04 4.44 0.000000000e+00 5.456127303e-05 8.184190955e-05 4.46 0.000000000e+00 1.616630312e-05 2.424945468e-05 4.48 0.000000000e+00 2.020787890e-06 3.031181835e-06 4.50 0.000000000e+00 -6.300517899e-12 -9.450776849e-12 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 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