# 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 = Fe3Mn # 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 5.240674425e+04 nan nan 0.92 4.760140547e+04 nan nan 0.94 4.324263600e+04 nan nan 0.96 3.928020606e+04 nan nan 0.98 3.567988788e+04 nan nan 1.00 3.240928790e+04 4.831616096e+04 5.482530702e+04 1.02 2.941374448e+04 4.423871282e+04 5.032950430e+04 1.04 2.666576090e+04 4.050847402e+04 4.619199378e+04 1.06 2.416159318e+04 3.708887455e+04 4.238428490e+04 1.08 2.187679342e+04 3.394557389e+04 3.890075368e+04 1.10 1.977699819e+04 3.104481494e+04 3.570884484e+04 1.12 1.784554431e+04 2.838022022e+04 3.277411997e+04 1.14 1.607447116e+04 2.594561829e+04 3.006965555e+04 1.16 1.444822050e+04 2.370933722e+04 2.757100114e+04 1.18 1.294574017e+04 2.164492949e+04 2.526051289e+04 1.20 1.155103085e+04 1.973708723e+04 2.311965906e+04 1.22 1.025369010e+04 1.796781594e+04 2.113882845e+04 1.24 9.050988228e+03 1.632137910e+04 1.930721540e+04 1.26 7.944741099e+03 1.478809836e+04 1.760717945e+04 1.28 6.928525408e+03 1.336495333e+04 1.603096039e+04 1.30 5.990050626e+03 1.204775448e+04 1.457433468e+04 1.32 5.117818280e+03 1.082348707e+04 1.322326192e+04 1.34 4.304427788e+03 9.681884426e+03 1.196367071e+04 1.36 3.547789298e+03 8.622513512e+03 1.078791132e+04 1.38 2.846824143e+03 7.643435485e+03 9.689404098e+03 1.40 2.211806520e+03 6.733960434e+03 8.659802802e+03 1.42 1.713793851e+03 5.883127543e+03 7.692860953e+03 1.44 1.332275916e+03 5.084223828e+03 6.788851220e+03 1.46 1.037383218e+03 4.333301535e+03 5.951861007e+03 1.48 8.083456053e+02 3.629537286e+03 5.178630124e+03 1.50 6.300853956e+02 2.974135367e+03 4.458344433e+03 1.52 4.911353128e+02 2.381787134e+03 3.782246724e+03 1.54 3.826837151e+02 1.889139403e+03 3.146478520e+03 1.56 2.979273925e+02 1.497028200e+03 2.549689073e+03 1.58 2.316161220e+02 1.187907382e+03 2.026647050e+03 1.60 1.797277420e+02 9.428647419e+02 1.612768879e+03 1.62 1.392084344e+02 7.482946661e+02 1.284137575e+03 1.64 1.076804748e+02 5.938672866e+02 1.022209992e+03 1.66 8.316895002e+01 4.715270357e+02 8.130597822e+02 1.68 6.405981338e+01 3.747054649e+02 6.460930017e+02 1.70 4.914580497e+01 2.979180888e+02 5.132922044e+02 1.72 3.753481322e+01 2.368009273e+02 4.082976826e+02 1.74 2.850172019e+01 1.880310109e+02 3.254303618e+02 1.76 2.144411688e+01 1.490708836e+02 2.596491917e+02 1.78 1.590157917e+01 1.179341903e+02 2.070375679e+02 1.80 1.153509627e+01 9.304425636e+01 1.647836083e+02 1.82 8.095640216e+00 7.314817728e+01 1.308206442e+02 1.84 5.394150492e+00 5.724811482e+01 1.035297855e+02 1.86 3.282462108e+00 4.455115388e+01 8.162494829e+01 1.88 1.643379968e+00 3.442884486e+01 6.409513168e+01 1.90 3.815811488e-01 2.638280347e+01 5.014531977e+01 1.92 -5.832472805e-01 2.001138999e+01 3.911846481e+01 1.94 -1.317612177e+00 1.498190634e+01 3.042644900e+01 1.96 -1.872453548e+00 1.102180756e+01 2.354910792e+01 1.98 -2.285103179e+00 7.914128833e+00 1.806976860e+01 2.00 -2.584262983e+00 5.479944468e+00 1.367715996e+01 2.02 -2.798106150e+00 3.562645338e+00 1.013875351e+01 2.04 -2.955275138e+00 2.036482532e+00 7.286692655e+00 2.06 -3.081598509e+00 8.079807665e-01 4.990218183e+00 2.08 -3.191506813e+00 -1.881888718e-01 3.144360037e+00 2.10 -3.287296544e+00 -9.988495553e-01 1.665165752e+00 2.12 -3.367107807e+00 -1.658247588e+00 4.856707919e-01 2.14 -3.430580358e+00 -2.192232909e+00 -4.477010269e-01 2.16 -3.480008870e+00 -2.620947703e+00 -1.179277665e+00 2.18 -3.518276703e+00 -2.960287503e+00 -1.748893033e+00 2.20 -3.547861964e+00 -3.223478484e+00 -2.194240809e+00 2.22 -3.570736868e+00 -3.421191291e+00 -2.549084642e+00 2.24 -3.587708601e+00 -3.562071506e+00 -2.838922768e+00 2.26 -3.599154078e+00 -3.654266015e+00 -3.078425831e+00 2.28 -3.605348424e+00 -3.705538876e+00 -3.274588512e+00 2.30 -3.606448886e+00 -3.724773952e+00 -3.431953044e+00 2.32 -3.602191978e+00 -3.722973410e+00 -3.555572355e+00 2.34 -3.592702833e+00 -3.712479870e+00 -3.651151892e+00 2.36 -3.578438694e+00 -3.703280641e+00 -3.723703807e+00 2.38 -3.559877334e+00 -3.699060699e+00 -3.777497821e+00 2.40 -3.537516264e+00 -3.698443841e+00 -3.816163133e+00 2.42 -3.511806822e+00 -3.698351959e+00 -3.843057381e+00 2.44 -3.482936348e+00 -3.696034678e+00 -3.860301632e+00 2.46 -3.450968396e+00 -3.690163029e+00 -3.869158052e+00 2.48 -3.415937778e+00 -3.680737552e+00 -3.870499830e+00 2.50 -3.377912051e+00 -3.668144440e+00 -3.865007752e+00 2.52 -3.336947317e+00 -3.652706519e+00 -3.853147050e+00 2.54 -3.293006592e+00 -3.634561923e+00 -3.835001476e+00 2.56 -3.246208903e+00 -3.613803360e+00 -3.810489648e+00 2.58 -3.196877070e+00 -3.590529536e+00 -3.779517964e+00 2.60 -3.145372661e+00 -3.564851805e+00 -3.742346412e+00 2.62 -3.092084439e+00 -3.536899056e+00 -3.699464138e+00 2.64 -3.037426357e+00 -3.506821188e+00 -3.651652662e+00 2.66 -2.981835415e+00 -3.474791463e+00 -3.600452480e+00 2.68 -2.925769375e+00 -3.440976191e+00 -3.548175755e+00 2.70 -2.869704301e+00 -3.405451994e+00 -3.497586141e+00 2.72 -2.814131870e+00 -3.368377066e+00 -3.450911865e+00 2.74 -2.759556383e+00 -3.329953160e+00 -3.408791779e+00 2.76 -2.706476267e+00 -3.290363332e+00 -3.370482573e+00 2.78 -2.655202178e+00 -3.249810261e+00 -3.334627452e+00 2.80 -2.605757065e+00 -3.208519682e+00 -3.300009376e+00 2.82 -2.557783181e+00 -3.166682109e+00 -3.265841674e+00 2.84 -2.510776271e+00 -3.124280297e+00 -3.231550475e+00 2.86 -2.464188885e+00 -3.081258991e+00 -3.196902118e+00 2.88 -2.417440464e+00 -3.037580429e+00 -3.161795480e+00 2.90 -2.369903563e+00 -2.993222653e+00 -3.126149754e+00 2.92 -2.320887938e+00 -2.948177685e+00 -3.089901796e+00 2.94 -2.269624207e+00 -2.902449514e+00 -3.053005254e+00 2.96 -2.215251832e+00 -2.856033752e+00 -3.015429674e+00 2.98 -2.156822155e+00 -2.808793880e+00 -2.977159617e+00 3.00 -2.093337461e+00 -2.760634226e+00 -2.938193774e+00 3.02 -2.023861139e+00 -2.711555405e+00 -2.898544108e+00 3.04 -1.947777819e+00 -2.661558253e+00 -2.858235002e+00 3.06 -1.865285362e+00 -2.610635610e+00 -2.817302434e+00 3.08 -1.777740427e+00 -2.558764712e+00 -2.775789961e+00 3.10 -1.688061952e+00 -2.505832599e+00 -2.733644880e+00 3.12 -1.600308442e+00 -2.451636424e+00 -2.690726212e+00 3.14 -1.518428691e+00 -2.396021616e+00 -2.647016051e+00 3.16 -1.444833477e+00 -2.338828783e+00 -2.602534790e+00 3.18 -1.379693275e+00 -2.279889444e+00 -2.557309825e+00 3.20 -1.321401642e+00 -2.219066179e+00 -2.511374804e+00 3.22 -1.267679445e+00 -2.156337896e+00 -2.464768862e+00 3.24 -1.216531750e+00 -2.091974697e+00 -2.417535819e+00 3.26 -1.166722676e+00 -2.026647399e+00 -2.369723327e+00 3.28 -1.117862385e+00 -1.961490444e+00 -2.321381958e+00 3.30 -1.070067124e+00 -1.897984822e+00 -2.272564177e+00 3.32 -1.023496155e+00 -1.837548435e+00 -2.223323199e+00 3.34 -9.783049928e-01 -1.781169825e+00 -2.173711660e+00 3.36 -9.346737604e-01 -1.729097671e+00 -2.123780065e+00 3.38 -8.928478491e-01 -1.680848814e+00 -2.073574929e+00 3.40 -8.531635918e-01 -1.635506039e+00 -2.023136529e+00 3.42 -8.158763000e-01 -1.592042734e+00 -1.972445738e+00 3.44 -7.811000944e-01 -1.549471742e+00 -1.921277917e+00 3.46 -7.499655471e-01 -1.507135395e+00 -1.869484467e+00 3.48 -7.178561313e-01 -1.464724862e+00 -1.817013528e+00 3.50 -6.894502816e-01 -1.422075878e+00 -1.763788158e+00 3.52 -6.670310873e-01 -1.379011946e+00 -1.709694356e+00 3.54 -6.481255773e-01 -1.335318253e+00 -1.654570649e+00 3.56 -6.307912389e-01 -1.290731212e+00 -1.598195346e+00 3.58 -6.138057824e-01 -1.244926386e+00 -1.540271328e+00 3.60 -5.964623872e-01 -1.197507908e+00 -1.480408693e+00 3.62 -5.782835254e-01 -1.148041239e+00 -1.418106569e+00 3.64 -5.587545043e-01 -1.096027406e+00 -1.352737204e+00 3.66 -5.373364777e-01 -1.040859681e+00 -1.283538656e+00 3.68 -5.133517519e-01 -9.818323379e-01 -1.209627373e+00 3.70 -4.862141107e-01 -9.181812027e-01 -1.130048477e+00 3.72 -4.547760255e-01 -8.491880372e-01 -1.043909270e+00 3.74 -4.189550158e-01 -7.743818720e-01 -9.506412316e-01 3.76 -3.832778461e-01 -6.937305510e-01 -8.502233850e-01 3.78 -3.473749545e-01 -6.078827407e-01 -7.435006704e-01 3.80 -2.953385826e-01 -5.177495609e-01 -6.324518331e-01 3.82 -2.217735288e-01 -4.306778333e-01 -5.200644991e-01 3.84 -1.456920019e-01 -3.442067374e-01 -4.094924469e-01 3.86 -8.521706005e-02 -2.405845449e-01 -3.169206237e-01 3.88 -4.447543537e-02 -1.260924060e-01 -1.866860464e-01 3.90 -2.033712851e-02 -4.364276169e-02 -6.690059206e-02 3.92 -7.748712039e-03 1.008861001e-03 1.069756659e-03 3.94 -2.190035697e-03 2.090655414e-02 3.130243381e-02 3.96 -3.233006932e-04 2.748536214e-02 4.122525670e-02 3.98 2.125910843e-05 2.804954020e-02 4.207429367e-02 4.00 8.196958230e-06 2.663350006e-02 3.995025009e-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 0.000000000e+00 0.000000000e+00 4.62 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