# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Starikov-S-Smirnova-D-Pradhan-T-et-al--Fe # implementation = 2021--Starikov-S--Fe--LAMMPS--ipr2 # composition = FenmFe3 # 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 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 nan nan nan 0.92 nan nan nan 0.94 nan nan nan 0.96 3.903486659e+03 nan nan 0.98 3.903618650e+03 nan nan 1.00 3.903680121e+03 nan nan 1.02 3.903685372e+03 nan nan 1.04 3.903619911e+03 nan nan 1.06 3.903473011e+03 3.903495271e+03 nan 1.08 3.903315082e+03 3.903626371e+03 3.903067911e+03 1.10 3.903169064e+03 3.903715520e+03 3.903051259e+03 1.12 3.903033776e+03 3.903726009e+03 3.903062653e+03 1.14 3.902888641e+03 3.903653565e+03 3.903063821e+03 1.16 3.902756497e+03 3.903513287e+03 3.903036219e+03 1.18 3.902669340e+03 3.903349710e+03 3.902975390e+03 1.20 3.902612885e+03 3.903192838e+03 3.902930485e+03 1.22 3.902567124e+03 3.903057075e+03 3.902928041e+03 1.24 3.902542723e+03 3.902931019e+03 3.902996545e+03 1.26 3.902565728e+03 3.902795072e+03 3.903134313e+03 1.28 3.902632953e+03 3.902670171e+03 3.903292337e+03 1.30 3.902705393e+03 3.902599505e+03 3.903432848e+03 1.32 3.902765898e+03 3.902601558e+03 3.903538301e+03 1.34 3.902817840e+03 3.902649922e+03 3.903601708e+03 1.36 3.902873412e+03 3.902698038e+03 3.903634019e+03 1.38 3.902950974e+03 3.902724711e+03 3.903646895e+03 1.40 3.903051313e+03 3.902729301e+03 3.903669906e+03 1.42 3.903164463e+03 3.902727587e+03 3.903720768e+03 1.44 3.903280283e+03 3.902724997e+03 3.903809529e+03 1.46 3.903397425e+03 3.902726281e+03 3.903944352e+03 1.48 3.903509981e+03 3.902744953e+03 3.904118749e+03 1.50 3.903608704e+03 3.902793337e+03 3.904308497e+03 1.52 3.903691491e+03 3.902874240e+03 3.904476447e+03 1.54 3.903759861e+03 3.902975979e+03 3.904595859e+03 1.56 3.903807064e+03 3.903077917e+03 3.904632958e+03 1.58 3.683677675e+03 3.903160555e+03 3.904683742e+03 1.60 2.589383925e+03 3.903213538e+03 3.904738802e+03 1.62 1.785197869e+03 3.903241705e+03 3.904805922e+03 1.64 1.171213776e+03 3.903257702e+03 3.904874674e+03 1.66 7.595741813e+02 3.903274534e+03 3.904937763e+03 1.68 4.766894324e+02 3.903299334e+03 3.904989095e+03 1.70 2.819226034e+02 3.903333517e+03 3.905024730e+03 1.72 1.622755794e+02 3.903372245e+03 3.905040071e+03 1.74 9.273511498e+01 3.541221653e+03 3.905033859e+03 1.76 5.346662842e+01 2.680701489e+03 3.899454228e+03 1.78 3.119995111e+01 1.884929585e+03 3.690883417e+03 1.80 1.734290459e+01 1.268615448e+03 2.952821022e+03 1.82 9.257334700e+00 8.255932724e+02 2.396689848e+03 1.84 4.277277186e+00 5.339436042e+02 1.954636726e+03 1.86 1.540780097e+00 3.454008793e+02 1.577664747e+03 1.88 2.170384040e-01 2.212238615e+02 1.237973378e+03 1.90 -5.196783951e-01 1.364402008e+02 9.377670572e+02 1.92 -1.144806924e+00 7.887104995e+01 6.748775410e+02 1.94 -1.750997423e+00 4.181391704e+01 4.539957190e+02 1.96 -2.281013691e+00 1.986307169e+01 2.782701656e+02 1.98 -2.676803228e+00 8.681856975e+00 1.538127555e+02 2.00 -2.944612365e+00 4.129464417e+00 7.689995629e+01 2.02 -3.138131476e+00 2.175455052e+00 2.987894914e+01 2.04 -3.264870527e+00 1.113052845e+00 1.035633154e+01 2.06 -3.358476042e+00 5.918731692e-02 2.658474817e+00 2.08 -3.429545995e+00 -9.413714548e-01 4.903408790e-01 2.10 -3.486681708e+00 -1.702163081e+00 -1.467037804e-01 2.12 -3.534531732e+00 -2.235204349e+00 -6.421899488e-01 2.14 -3.579453604e+00 -2.609077814e+00 -1.190241369e+00 2.16 -3.619705219e+00 -2.880038089e+00 -1.771533211e+00 2.18 -3.650423172e+00 -3.087614746e+00 -2.293749520e+00 2.20 -3.667477989e+00 -3.258610456e+00 -2.675064052e+00 2.22 -3.670196585e+00 -3.407325305e+00 -2.940023006e+00 2.24 -3.659716828e+00 -3.533090188e+00 -3.129044370e+00 2.26 -3.637768986e+00 -3.632844818e+00 -3.266065302e+00 2.28 -3.575928928e+00 -3.704535692e+00 -3.367874471e+00 2.30 -3.457642385e+00 -3.749260292e+00 -3.448014853e+00 2.32 -3.273737041e+00 -3.771550476e+00 -3.513910167e+00 2.34 -3.013854920e+00 -3.785708231e+00 -3.568534204e+00 2.36 -2.683740735e+00 -3.797957780e+00 -3.611485603e+00 2.38 -2.311999961e+00 -3.806470698e+00 -3.643551785e+00 2.40 -1.924564599e+00 -3.812789139e+00 -3.667811802e+00 2.42 -1.546611362e+00 -3.810257283e+00 -3.686281056e+00 2.44 -1.191863398e+00 -3.779434946e+00 -3.700655095e+00 2.46 -8.698271927e-01 -3.727673991e+00 -3.710271199e+00 2.48 -7.008021336e-01 -3.660264749e+00 -3.714878320e+00 2.50 -6.855272395e-01 -3.577223319e+00 -3.713972999e+00 2.52 -6.753206354e-01 -3.478857956e+00 -3.708321497e+00 2.54 -6.673310360e-01 -3.365625722e+00 -3.698412955e+00 2.56 -6.617687277e-01 -3.239457934e+00 -3.676341170e+00 2.58 -6.582495079e-01 -3.101777769e+00 -3.629965361e+00 2.60 -6.517395788e-01 -2.953050390e+00 -3.545501330e+00 2.62 -6.401893230e-01 -2.788938334e+00 -3.410270228e+00 2.64 -6.249292574e-01 -2.607505446e+00 -3.221893805e+00 2.66 -6.062229180e-01 -2.402763863e+00 -2.985365196e+00 2.68 -5.857991820e-01 -2.170147842e+00 -2.715656397e+00 2.70 -5.611351343e-01 -1.910192804e+00 -2.433776544e+00 2.72 -5.327001718e-01 -1.630320872e+00 -2.159371151e+00 2.74 -5.089864835e-01 -1.340866946e+00 -1.903754451e+00 2.76 -4.818671713e-01 -1.119952939e+00 -1.665166424e+00 2.78 -4.631334435e-01 -9.694939106e-01 -1.435530062e+00 2.80 -4.534353338e-01 -8.181926251e-01 -1.218084745e+00 2.82 -4.501577441e-01 -6.934920256e-01 -1.008465721e+00 2.84 -4.512138653e-01 -6.527572438e-01 -8.050763303e-01 2.86 -4.552443885e-01 -6.124271650e-01 -6.972937014e-01 2.88 -4.605008231e-01 -5.739245672e-01 -6.766083579e-01 2.90 -4.668918064e-01 -5.382961710e-01 -6.535671046e-01 2.92 -4.743793201e-01 -5.060655913e-01 -6.256818758e-01 2.94 -4.837569490e-01 -4.773994090e-01 -5.905621017e-01 2.96 -4.946874211e-01 -4.536564420e-01 -5.458861701e-01 2.98 -5.082851379e-01 -4.244158668e-01 -4.862251687e-01 3.00 -5.254701041e-01 -3.998205185e-01 -4.108141425e-01 3.02 -5.468853322e-01 -3.800170730e-01 -3.071029566e-01 3.04 -5.730879718e-01 -3.663156415e-01 -2.026421794e-01 3.06 -6.035033584e-01 -3.579506725e-01 -1.162121439e-01 3.08 -6.380571863e-01 -3.575022531e-01 -5.056898183e-02 3.10 -6.765836826e-01 -3.654989037e-01 -5.529602789e-03 3.12 -7.170270679e-01 -3.882962400e-01 2.095314076e-02 3.14 -7.571677359e-01 -4.250984575e-01 3.290157153e-02 3.16 -7.960804418e-01 -4.706255152e-01 2.964981449e-02 3.18 -8.334222926e-01 -5.185715063e-01 1.346845262e-02 3.20 -8.698663276e-01 -5.633772933e-01 -1.280569475e-02 3.22 -9.021776377e-01 -5.992284693e-01 -4.555890376e-02 3.24 -9.338280173e-01 -6.207829156e-01 -8.198438550e-02 3.26 -9.661654165e-01 -6.374584752e-01 -1.193416632e-01 3.28 -9.983759161e-01 -6.545394675e-01 -1.555750500e-01 3.30 -1.030272597e+00 -6.729419451e-01 -1.882556133e-01 3.32 -1.061083310e+00 -6.933530549e-01 -2.175443822e-01 3.34 -1.089056303e+00 -7.165887803e-01 -2.460871711e-01 3.36 -1.113126375e+00 -7.432947123e-01 -2.766555246e-01 3.38 -1.132786128e+00 -7.731431697e-01 -3.116564570e-01 3.40 -1.147305026e+00 -8.037764743e-01 -3.534749333e-01 3.42 -1.156027330e+00 -8.365360389e-01 -4.045677249e-01 3.44 -1.158481537e+00 -8.717380265e-01 -4.671230052e-01 3.46 -1.156883669e+00 -9.078487887e-01 -5.409157671e-01 3.48 -1.153333609e+00 -9.433761227e-01 -6.216501748e-01 3.50 -1.148791427e+00 -9.769981431e-01 -7.045235730e-01 3.52 -1.144495528e+00 -1.008009870e+00 -7.849984554e-01 3.54 -1.141798484e+00 -1.035992676e+00 -8.441585865e-01 3.56 -1.141781364e+00 -1.060970100e+00 -8.918441143e-01 3.58 -1.145186439e+00 -1.082965680e+00 -9.280060059e-01 3.60 -1.150114217e+00 -1.102259064e+00 -9.582673425e-01 3.62 -1.155212117e+00 -1.119070478e+00 -9.852110916e-01 3.64 -1.159906947e+00 -1.133999809e+00 -1.009343657e+00 3.66 -1.163565778e+00 -1.147360162e+00 -1.030357251e+00 3.68 -1.166100974e+00 -1.159317796e+00 -1.048715378e+00 3.70 -1.167041809e+00 -1.169787379e+00 -1.064042324e+00 3.72 -1.166380420e+00 -1.178809707e+00 -1.076721195e+00 3.74 -1.164027138e+00 -1.186122658e+00 -1.086425082e+00 3.76 -1.160015903e+00 -1.192156273e+00 -1.093812888e+00 3.78 -1.154443280e+00 -1.196828976e+00 -1.098956811e+00 3.80 -1.147480787e+00 -1.200703750e+00 -1.102641540e+00 3.82 -1.139462920e+00 -1.202564332e+00 -1.105021799e+00 3.84 -1.130685633e+00 -1.202439684e+00 -1.106730854e+00 3.86 -1.121335480e+00 -1.200176000e+00 -1.108152844e+00 3.88 -1.111494295e+00 -1.196101417e+00 -1.109799198e+00 3.90 -1.101025414e+00 -1.190459045e+00 -1.112173976e+00 3.92 -1.089818247e+00 -1.183661893e+00 -1.115662216e+00 3.94 -1.077714850e+00 -1.176214185e+00 -1.120734630e+00 3.96 -1.064529475e+00 -1.168590608e+00 -1.127767643e+00 3.98 -1.050008237e+00 -1.161404371e+00 -1.136896037e+00 4.00 -1.033847992e+00 -1.155039597e+00 -1.147938608e+00 4.02 -1.015731206e+00 -1.149583588e+00 -1.159909804e+00 4.04 -9.955987172e-01 -1.145204295e+00 -1.172239234e+00 4.06 -9.731669566e-01 -1.141882746e+00 -1.184296218e+00 4.08 -9.486243357e-01 -1.139746440e+00 -1.195681268e+00 4.10 -9.219481912e-01 -1.138788545e+00 -1.206012530e+00 4.12 -8.934280174e-01 -1.138510815e+00 -1.214951902e+00 4.14 -8.635037137e-01 -1.138652864e+00 -1.222463348e+00 4.16 -8.333155121e-01 -1.138682958e+00 -1.228257900e+00 4.18 -7.979693197e-01 -1.138416050e+00 -1.232403703e+00 4.20 -7.615054969e-01 -1.137211646e+00 -1.234860752e+00 4.22 -7.276497691e-01 -1.134988275e+00 -1.235856572e+00 4.24 -6.969069156e-01 -1.131268369e+00 -1.235154520e+00 4.26 -6.686973442e-01 -1.126091629e+00 -1.233120634e+00 4.28 -6.429067816e-01 -1.119183466e+00 -1.229566121e+00 4.30 -6.189674079e-01 -1.110632164e+00 -1.224799766e+00 4.32 -5.967384551e-01 -1.100141729e+00 -1.218621947e+00 4.34 -5.757127825e-01 -1.087942393e+00 -1.211307514e+00 4.36 -5.556519306e-01 -1.073927229e+00 -1.202713740e+00 4.38 -5.361679826e-01 -1.058137430e+00 -1.192963950e+00 4.40 -5.169090436e-01 -1.040542056e+00 -1.181726210e+00 4.42 -4.975848714e-01 -1.021122410e+00 -1.168794845e+00 4.44 -4.778635219e-01 -9.997263093e-01 -1.153979914e+00 4.46 -4.575021405e-01 -9.764142364e-01 -1.137252939e+00 4.48 -4.367238981e-01 -9.510093213e-01 -1.118469536e+00 4.50 -4.154674751e-01 -9.235737476e-01 -1.097631815e+00 4.52 -3.939214584e-01 -8.941827866e-01 -1.074864987e+00 4.54 -3.720394290e-01 -8.633828919e-01 -1.050165382e+00 4.56 -3.499830095e-01 -8.253713012e-01 -1.023842127e+00 4.58 -3.277475569e-01 -7.869119857e-01 -9.958335608e-01 4.60 -3.054290129e-01 -7.487694193e-01 -9.665681708e-01 4.62 -2.830906652e-01 -7.114222200e-01 -9.362860119e-01 4.64 -2.607963316e-01 -6.752536384e-01 -9.053294932e-01 4.66 -2.386098076e-01 -6.407764836e-01 -8.747095803e-01 4.68 -2.166614642e-01 -6.083559153e-01 -8.385578961e-01 4.70 -1.951579637e-01 -5.785461322e-01 -8.044337357e-01 4.72 -1.743519459e-01 -5.516597085e-01 -7.730708380e-01 4.74 -1.544074592e-01 -5.279677785e-01 -7.449485428e-01 4.76 -1.355754137e-01 -5.070103272e-01 -7.193848105e-01 4.78 -1.179611103e-01 -4.884852169e-01 -6.963490200e-01 4.80 -1.018210365e-01 -4.718564653e-01 -6.752223144e-01 4.82 -8.723312799e-02 -4.568536925e-01 -6.558946892e-01 4.84 -7.446526129e-02 -4.429203261e-01 -6.378152578e-01 4.86 -6.359977284e-02 -4.297767709e-01 -6.208074594e-01 4.88 -5.485382864e-02 -4.169352461e-01 -6.044101305e-01 4.90 -4.811198278e-02 -4.040141707e-01 -5.883427400e-01 4.92 -4.309138196e-02 -3.906287294e-01 -5.722451238e-01 4.94 -3.944836345e-02 -3.762968646e-01 -5.557521742e-01 4.96 -3.682281037e-02 -3.608032937e-01 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