# 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--ipr1 # 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 -3.638231075e+00 -3.632844818e+00 -3.266065302e+00 2.28 -3.612031237e+00 -3.704535692e+00 -3.367874471e+00 2.30 -3.585666866e+00 -3.749260292e+00 -3.448014853e+00 2.32 -3.545693607e+00 -3.771550476e+00 -3.513910167e+00 2.34 -3.475410157e+00 -3.785708231e+00 -3.568534204e+00 2.36 -3.363834518e+00 -3.797957780e+00 -3.611485603e+00 2.38 -3.221928161e+00 -3.806470698e+00 -3.643551785e+00 2.40 -3.066540395e+00 -3.812789139e+00 -3.667811802e+00 2.42 -2.915238755e+00 -3.815087190e+00 -3.686281056e+00 2.44 -2.767650304e+00 -3.812257456e+00 -3.700655095e+00 2.46 -2.583104299e+00 -3.806413383e+00 -3.710271199e+00 2.48 -2.341645409e+00 -3.796383717e+00 -3.714878320e+00 2.50 -2.044446060e+00 -3.779600315e+00 -3.713972999e+00 2.52 -1.718795466e+00 -3.753606454e+00 -3.708321497e+00 2.54 -1.397063381e+00 -3.716567765e+00 -3.698589930e+00 2.56 -1.306541674e+00 -3.668952733e+00 -3.686757464e+00 2.58 -1.241520626e+00 -3.613371940e+00 -3.672765348e+00 2.60 -1.183078553e+00 -3.552068680e+00 -3.651049679e+00 2.62 -1.125252022e+00 -3.484892540e+00 -3.614369901e+00 2.64 -1.065483944e+00 -3.411175524e+00 -3.559959795e+00 2.66 -1.005500921e+00 -3.328401342e+00 -3.484013196e+00 2.68 -9.519883448e-01 -3.234620830e+00 -3.383986676e+00 2.70 -9.016034194e-01 -3.127833779e+00 -3.269714933e+00 2.72 -8.521921957e-01 -2.999074270e+00 -3.154222442e+00 2.74 -8.067171540e-01 -2.837434440e+00 -3.047157380e+00 2.76 -7.552045031e-01 -2.631572195e+00 -2.950835774e+00 2.78 -7.085744099e-01 -2.373454083e+00 -2.863159625e+00 2.80 -6.717693894e-01 -2.044392057e+00 -2.775574245e+00 2.82 -6.431243224e-01 -1.703904560e+00 -2.671108017e+00 2.84 -6.206810332e-01 -1.459639747e+00 -2.533771160e+00 2.86 -6.032016469e-01 -1.181026075e+00 -2.344836946e+00 2.88 -5.893962462e-01 -1.018703013e+00 -2.083966238e+00 2.90 -5.798112659e-01 -9.000566571e-01 -1.735706822e+00 2.92 -5.748467388e-01 -8.037728426e-01 -1.329172307e+00 2.94 -5.753229292e-01 -7.257601919e-01 -1.173611911e+00 2.96 -5.802712969e-01 -6.639603855e-01 -1.028335616e+00 2.98 -5.901978783e-01 -6.051372835e-01 -8.874406741e-01 3.00 -6.053871905e-01 -5.581903303e-01 -7.494435643e-01 3.02 -6.248643806e-01 -5.213329519e-01 -5.960048637e-01 3.04 -6.480227269e-01 -4.946807654e-01 -4.516673050e-01 3.06 -6.729957773e-01 -4.755511502e-01 -3.314145755e-01 3.08 -7.000866544e-01 -4.654883103e-01 -2.361470107e-01 3.10 -7.298767838e-01 -4.638535778e-01 -1.630931084e-01 3.12 -7.622287280e-01 -4.783420891e-01 -1.128867178e-01 3.14 -7.960548592e-01 -5.083022907e-01 -8.233367553e-02 3.16 -8.308594009e-01 -5.481272398e-01 -7.159331960e-02 3.18 -8.666114802e-01 -5.909620523e-01 -7.721786260e-02 3.20 -9.042693096e-01 -6.308174671e-01 -9.559349181e-02 3.22 -9.401662926e-01 -6.615822014e-01 -1.222464524e-01 3.24 -9.772767364e-01 -6.776278473e-01 -1.537816272e-01 3.26 -1.016472518e+00 -6.888058734e-01 -1.867982333e-01 3.28 -1.055759947e+00 -7.007590165e-01 -2.187893685e-01 3.30 -1.093725092e+00 -7.147854468e-01 -2.468482503e-01 3.32 -1.128460596e+00 -7.318034396e-01 -2.712860089e-01 3.34 -1.160635499e+00 -7.526095492e-01 -2.952741733e-01 3.36 -1.189703114e+00 -7.776970772e-01 -3.220080764e-01 3.38 -1.215104854e+00 -8.066439488e-01 -3.540047664e-01 3.40 -1.236041109e+00 -8.371922001e-01 -3.937491461e-01 3.42 -1.251801225e+00 -8.706828103e-01 -4.439857327e-01 3.44 -1.261797203e+00 -9.073351347e-01 -5.073283773e-01 3.46 -1.267485088e+00 -9.455520582e-01 -5.837510131e-01 3.48 -1.270505623e+00 -9.835166209e-01 -6.685130367e-01 3.50 -1.271580842e+00 -1.019595110e+00 -7.562664260e-01 3.52 -1.271919594e+00 -1.052892212e+00 -8.418255517e-01 3.54 -1.272601354e+00 -1.083143343e+00 -9.055313756e-01 3.56 -1.274690707e+00 -1.110524584e+00 -9.565278751e-01 3.58 -1.278832127e+00 -1.135224007e+00 -9.940004775e-01 3.60 -1.282979063e+00 -1.157772036e+00 -1.024592684e+00 3.62 -1.285819725e+00 -1.178613043e+00 -1.051402896e+00 3.64 -1.286635824e+00 -1.198652724e+00 -1.074975889e+00 3.66 -1.284896028e+00 -1.218410059e+00 -1.094911055e+00 3.68 -1.280801482e+00 -1.237727755e+00 -1.111740535e+00 3.70 -1.274119378e+00 -1.255910130e+00 -1.124995861e+00 3.72 -1.265254240e+00 -1.272266087e+00 -1.135145720e+00 3.74 -1.254355828e+00 -1.285622192e+00 -1.141796217e+00 3.76 -1.241843084e+00 -1.295770355e+00 -1.145873508e+00 3.78 -1.228079815e+00 -1.301697423e+00 -1.147561765e+00 3.80 -1.213508842e+00 -1.303613773e+00 -1.147911798e+00 3.82 -1.198617215e+00 -1.302138481e+00 -1.147177185e+00 3.84 -1.183902229e+00 -1.298150612e+00 -1.146147689e+00 3.86 -1.169584911e+00 -1.291567262e+00 -1.145333627e+00 3.88 -1.155725398e+00 -1.282931207e+00 -1.145310867e+00 3.90 -1.141993277e+00 -1.272684388e+00 -1.146596979e+00 3.92 -1.128132454e+00 -1.261451555e+00 -1.149578286e+00 3.94 -1.113929444e+00 -1.249995912e+00 -1.154767619e+00 3.96 -1.099075149e+00 -1.238948825e+00 -1.162565743e+00 3.98 -1.083257677e+00 -1.229108025e+00 -1.173153311e+00 4.00 -1.066076711e+00 -1.220974873e+00 -1.186362205e+00 4.02 -1.047092164e+00 -1.214553251e+00 -1.200994828e+00 4.04 -1.026157659e+00 -1.210089829e+00 -1.216423057e+00 4.06 -1.002888061e+00 -1.207463826e+00 -1.231850152e+00 4.08 -9.774398772e-01 -1.206829535e+00 -1.246957029e+00 4.10 -9.498158610e-01 -1.208109752e+00 -1.261320663e+00 4.12 -9.203232723e-01 -1.210663722e+00 -1.274645931e+00 4.14 -8.894179636e-01 -1.214091748e+00 -1.286889537e+00 4.16 -8.582603782e-01 -1.217664276e+00 -1.297767523e+00 4.18 -8.219531297e-01 -1.221049776e+00 -1.307384018e+00 4.20 -7.845236292e-01 -1.223368366e+00 -1.315664802e+00 4.22 -7.496928118e-01 -1.224383517e+00 -1.322848810e+00 4.24 -7.179519685e-01 -1.223368410e+00 -1.328468001e+00 4.26 -6.887366517e-01 -1.220300146e+00 -1.332679076e+00 4.28 -6.619331338e-01 -1.214726502e+00 -1.334918688e+00 4.30 -6.369847925e-01 -1.206702388e+00 -1.335294431e+00 4.32 -6.137549439e-01 -1.195809760e+00 -1.333169968e+00 4.34 -5.917470439e-01 -1.182383653e+00 -1.328624975e+00 4.36 -5.707155874e-01 -1.166290529e+00 -1.321081163e+00 4.38 -5.502924641e-01 -1.147688571e+00 -1.310490257e+00 4.40 -5.301122497e-01 -1.126562546e+00 -1.296856655e+00 4.42 -5.099115019e-01 -1.103036184e+00 -1.280687523e+00 4.44 -4.893446609e-01 -1.076973162e+00 -1.261735803e+00 4.46 -4.681848405e-01 -1.048571723e+00 -1.240112684e+00 4.48 -4.466637888e-01 -1.017722216e+00 -1.215708637e+00 4.50 -4.246900937e-01 -9.846327401e-01 -1.188699767e+00 4.52 -4.024511035e-01 -9.495592052e-01 -1.159462273e+00 4.54 -3.798760962e-01 -9.131553328e-01 -1.128125206e+00 4.56 -3.571264855e-01 -8.697685275e-01 -1.095231641e+00 4.58 -3.341839356e-01 -8.262398647e-01 -1.060829505e+00 4.60 -3.111441993e-01 -7.834134799e-01 -1.025501382e+00 4.62 -2.880664902e-01 -7.418209531e-01 -9.895882518e-01 4.64 -2.650210464e-01 -7.018715091e-01 -9.535057585e-01 4.66 -2.420759488e-01 -6.641053747e-01 -9.183470690e-01 4.68 -2.193885760e-01 -6.288726598e-01 -8.782324249e-01 4.70 -1.972172124e-01 -5.967354400e-01 -8.407772797e-01 4.72 -1.758401227e-01 -5.679737200e-01 -8.066707063e-01 4.74 -1.554388392e-01 -5.428351655e-01 -7.763915925e-01 4.76 -1.362593736e-01 -5.207673483e-01 -7.491029565e-01 4.78 -1.183980099e-01 -5.014168634e-01 -7.247257528e-01 4.80 -1.020945065e-01 -4.841776851e-01 -7.025246187e-01 4.82 -8.740959807e-02 -4.687445425e-01 -6.823490916e-01 4.84 -7.459198750e-02 -4.545036282e-01 -6.635566014e-01 4.86 -6.371558660e-02 -4.411390782e-01 -6.459310964e-01 4.88 -5.499191261e-02 -4.281087430e-01 -6.289396299e-01 4.90 -4.830722048e-02 -4.149870273e-01 -6.122549157e-01 4.92 -4.338375134e-02 -4.013469152e-01 -5.954628363e-01 4.94 -3.987980166e-02 -3.866597594e-01 -5.781472965e-01 4.96 -3.743228263e-02 -3.706884243e-01 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