# 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 = CFe3 # 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 5.519075727e+02 nan nan 0.92 5.004754361e+02 nan nan 0.94 4.528437926e+02 nan nan 0.96 4.090097441e+02 nan nan 0.98 3.688840496e+02 4.466443924e+02 nan 1.00 3.323179236e+02 4.121951597e+02 nan 1.02 2.991248528e+02 3.803109037e+02 5.209283190e+02 1.04 2.688266918e+02 3.500886289e+02 4.823507125e+02 1.06 2.409383983e+02 3.206658982e+02 4.442434830e+02 1.08 2.154394385e+02 2.924491791e+02 4.072611675e+02 1.10 1.922596639e+02 2.657215801e+02 3.718809245e+02 1.12 1.712897400e+02 2.406552404e+02 3.384168050e+02 1.14 1.523953399e+02 2.173382669e+02 3.070571823e+02 1.16 1.354278874e+02 1.957959376e+02 2.778945665e+02 1.18 1.202325830e+02 1.760073782e+02 2.509493508e+02 1.20 1.066542581e+02 1.579186391e+02 2.261886796e+02 1.22 9.454157612e+01 1.414529024e+02 2.035413820e+02 1.24 8.374993949e+01 1.265183899e+02 1.829097124e+02 1.26 7.414339542e+01 1.130144498e+02 1.641785402e+02 1.28 6.559577757e+01 1.008361892e+02 1.472224795e+02 1.30 5.799126573e+01 8.987795107e+01 1.319113486e+02 1.32 5.122451705e+01 8.003587607e+01 1.181142960e+02 1.34 4.520047398e+01 7.120973844e+01 1.057028549e+02 1.36 3.983395401e+01 6.330421425e+01 9.455314563e+01 1.38 3.504912618e+01 5.622970403e+01 8.454740006e+01 1.40 3.077887415e+01 4.990281198e+01 7.557495515e+01 1.42 2.696410681e+01 4.424656382e+01 6.753283843e+01 1.44 2.355305157e+01 3.919042580e+01 6.032603130e+01 1.46 2.050054919e+01 3.467017355e+01 5.386746866e+01 1.48 1.776731251e+01 3.062765756e+01 4.807787597e+01 1.50 1.531886740e+01 2.701049653e+01 4.288548211e+01 1.52 1.312472610e+01 2.377172531e+01 3.822564447e+01 1.54 1.115793355e+01 2.086941515e+01 3.404041383e+01 1.56 9.394685128e+00 1.826628287e+01 3.027806572e+01 1.58 7.813949322e+00 1.592930071e+01 2.689261933e+01 1.60 6.397143613e+00 1.382931371e+01 2.384335358e+01 1.62 5.127852345e+00 1.194067222e+01 2.109433393e+01 1.64 3.991572705e+00 1.024087897e+01 1.861394647e+01 1.66 2.975437516e+00 8.710182611e+00 1.637434632e+01 1.68 2.067876157e+00 7.331084386e+00 1.435077473e+01 1.70 1.258434223e+00 6.088036924e+00 1.252115088e+01 1.72 5.376658680e-01 4.967230943e+00 1.086578894e+01 1.74 -1.029631655e-01 3.956404150e+00 9.367143618e+00 1.76 -6.711636015e-01 3.044657468e+00 8.009580422e+00 1.78 -1.173910613e+00 2.222272687e+00 6.779169661e+00 1.80 -1.617518350e+00 1.480575798e+00 5.663501898e+00 1.82 -2.007659331e+00 8.118242012e-01 4.651521394e+00 1.84 -2.349447826e+00 2.091061197e-01 3.733378160e+00 1.86 -2.647509881e+00 -3.337492624e-01 2.900296001e+00 1.88 -2.906029405e+00 -8.222513399e-01 2.144456925e+00 1.90 -3.128787807e+00 -1.261316322e+00 1.458905871e+00 1.92 -3.319204701e+00 -1.655334749e+00 8.374462781e-01 1.94 -3.480373349e+00 -2.008229909e+00 2.745522951e-01 1.96 -3.615091428e+00 -2.323508138e+00 -2.347043812e-01 1.98 -3.725888856e+00 -2.604303722e+00 -6.947197523e-01 2.00 -3.815052958e+00 -2.853418825e+00 -1.109415470e+00 2.02 -3.884653839e+00 -3.073358199e+00 -1.482289108e+00 2.04 -3.936580374e+00 -3.266400235e+00 -1.816519092e+00 2.06 -3.972553743e+00 -3.434661699e+00 -2.115060282e+00 2.08 -3.994147231e+00 -3.580112022e+00 -2.380664007e+00 2.10 -4.002808224e+00 -3.704583115e+00 -2.615891479e+00 2.12 -3.999867683e+00 -3.809778498e+00 -2.823126305e+00 2.14 -3.986548712e+00 -3.897281852e+00 -3.004586204e+00 2.16 -3.963974592e+00 -3.968565127e+00 -3.162334287e+00 2.18 -3.933178032e+00 -4.024998509e+00 -3.298296694e+00 2.20 -3.895107680e+00 -4.067856923e+00 -3.414270759e+00 2.22 -3.850632232e+00 -4.098323425e+00 -3.511924812e+00 2.24 -3.800546357e+00 -4.117495293e+00 -3.592806567e+00 2.26 -3.745576331e+00 -4.126389874e+00 -3.658351405e+00 2.28 -3.686385246e+00 -4.125950033e+00 -3.709890086e+00 2.30 -3.623577849e+00 -4.117049232e+00 -3.748655938e+00 2.32 -3.557705040e+00 -4.100496288e+00 -3.775791578e+00 2.34 -3.489268028e+00 -4.077039796e+00 -3.792355160e+00 2.36 -3.418722196e+00 -4.047372264e+00 -3.799326211e+00 2.38 -3.346480679e+00 -4.012133978e+00 -3.797611080e+00 2.40 -3.272917689e+00 -3.971916593e+00 -3.788048001e+00 2.42 -3.198371581e+00 -3.927266501e+00 -3.771411834e+00 2.44 -3.123147711e+00 -3.878687967e+00 -3.748418475e+00 2.46 -3.047521074e+00 -3.826646050e+00 -3.719728964e+00 2.48 -2.971738747e+00 -3.771569338e+00 -3.685953332e+00 2.50 -2.896021790e+00 -3.713851521e+00 -3.647652706e+00 2.52 -2.820565429e+00 -3.653848673e+00 -3.605335012e+00 2.54 -2.745542871e+00 -3.591886458e+00 -3.559465558e+00 2.56 -2.671108117e+00 -3.528264932e+00 -3.510474035e+00 2.58 -2.597397552e+00 -3.463260274e+00 -3.458756924e+00 2.60 -2.524531410e+00 -3.397126405e+00 -3.404679732e+00 2.62 -2.452615128e+00 -3.330096496e+00 -3.348579096e+00 2.64 -2.381740602e+00 -3.262384388e+00 -3.290764737e+00 2.66 -2.311987349e+00 -3.194185912e+00 -3.231521307e+00 2.68 -2.243423578e+00 -3.125680141e+00 -3.171110102e+00 2.70 -2.176107182e+00 -3.057030542e+00 -3.109770676e+00 2.72 -2.110086658e+00 -2.988386072e+00 -3.047722348e+00 2.74 -2.045401950e+00 -2.919882194e+00 -2.985165608e+00 2.76 -1.982085231e+00 -2.851641831e+00 -2.922283440e+00 2.78 -1.920161628e+00 -2.783776255e+00 -2.859242550e+00 2.80 -1.859649882e+00 -2.716385923e+00 -2.796194524e+00 2.82 -1.800562964e+00 -2.649561258e+00 -2.733276904e+00 2.84 -1.742908640e+00 -2.583383376e+00 -2.670614195e+00 2.86 -1.686689991e+00 -2.517924769e+00 -2.608318808e+00 2.88 -1.631905890e+00 -2.453249939e+00 -2.546491939e+00 2.90 -1.578551445e+00 -2.389415999e+00 -2.485224394e+00 2.92 -1.526618402e+00 -2.326473221e+00 -2.424597351e+00 2.94 -1.476095519e+00 -2.264465562e+00 -2.364683084e+00 2.96 -1.426968902e+00 -2.203431144e+00 -2.305545628e+00 2.98 -1.379222324e+00 -2.143402709e+00 -2.247241404e+00 3.00 -1.332837507e+00 -2.084408038e+00 -2.189819804e+00 3.02 -1.287794388e+00 -2.026470346e+00 -2.133323733e+00 3.04 -1.244071356e+00 -1.969608651e+00 -2.077790116e+00 3.06 -1.201645472e+00 -1.913838111e+00 -2.023250372e+00 3.08 -1.160492671e+00 -1.859170347e+00 -1.969730856e+00 3.10 -1.120587941e+00 -1.805613738e+00 -1.917253265e+00 3.12 -1.081905494e+00 -1.753173696e+00 -1.865835025e+00 3.14 -1.044418911e+00 -1.701852927e+00 -1.815489645e+00 3.16 -1.008101283e+00 -1.651651664e+00 -1.766227048e+00 3.18 -9.729253345e-01 -1.602567896e+00 -1.718053883e+00 3.20 -9.388635361e-01 -1.554597569e+00 -1.670973807e+00 3.22 -9.058882047e-01 -1.507734782e+00 -1.624987753e+00 3.24 -8.739715957e-01 -1.461971963e+00 -1.580094183e+00 3.26 -8.430859859e-01 -1.417300033e+00 -1.536289308e+00 3.28 -8.132037459e-01 -1.373708564e+00 -1.493567314e+00 3.30 -7.842974072e-01 -1.331185917e+00 -1.451920549e+00 3.32 -7.563397202e-01 -1.289719372e+00 -1.411339715e+00 3.34 -7.293037068e-01 -1.249295255e+00 -1.371814034e+00 3.36 -7.031627065e-01 -1.209899046e+00 -1.333331410e+00 3.38 -6.778904169e-01 -1.171515486e+00 -1.295878570e+00 3.40 -6.534609294e-01 -1.134128668e+00 -1.259441203e+00 3.42 -6.298487604e-01 -1.097722131e+00 -1.224004086e+00 3.44 -6.070288779e-01 -1.062278939e+00 -1.189551196e+00 3.46 -5.849767246e-01 -1.027781754e+00 -1.156065818e+00 3.48 -5.636682374e-01 -9.942129091e-01 -1.123524875e+00 3.50 -5.430798634e-01 -9.615544661e-01 -1.091816908e+00 3.52 -5.231885741e-01 -9.297882776e-01 -1.060866544e+00 3.54 -5.039718756e-01 -8.988960377e-01 -1.031164355e+00 3.56 -4.854078173e-01 -8.688593307e-01 -1.002685610e+00 3.58 -4.674749986e-01 -8.396596748e-01 -9.750556330e-01 3.60 -4.501525731e-01 -8.112785618e-01 -9.482552604e-01 3.62 -4.334202517e-01 -7.836974933e-01 -9.222652396e-01 3.64 -4.172583036e-01 -7.568980129e-01 -8.970662754e-01 3.66 -4.016475567e-01 -7.308617353e-01 -8.726390766e-01 3.68 -3.865693966e-01 -7.055703729e-01 -8.489643966e-01 3.70 -3.720057636e-01 -6.810057581e-01 -8.260230706e-01 3.72 -3.579391507e-01 -6.571498646e-01 -8.037960497e-01 3.74 -3.443525991e-01 -6.339848246e-01 -7.822644311e-01 3.76 -3.312296941e-01 -6.114929445e-01 -7.614094858e-01 3.78 -3.185545601e-01 -5.896567180e-01 -7.412126833e-01 3.80 -3.063118554e-01 -5.684588370e-01 -7.216557133e-01 3.82 -2.944867663e-01 -5.478822002e-01 -7.027205059e-01 3.84 -2.830650016e-01 -5.279099201e-01 -6.843892485e-01 3.86 -2.720327862e-01 -5.085253277e-01 -6.666444014e-01 3.88 -2.613768557e-01 -4.897119751e-01 -6.494687107e-01 3.90 -2.510844499e-01 -4.714536363e-01 -6.328452209e-01 3.92 -2.411433074e-01 -4.537343064e-01 -6.167572838e-01 3.94 -2.315416594e-01 -4.365381978e-01 -6.011885676e-01 3.96 -2.222682252e-01 -4.198497349e-01 -5.861230635e-01 3.98 -2.133122062e-01 -4.036535466e-01 -5.715450921e-01 4.00 -2.046632819e-01 -3.879344556e-01 -5.574393074e-01 4.02 -1.953690152e-01 -3.726774656e-01 -5.437907005e-01 4.04 -1.776988838e-01 -3.578677445e-01 -5.305846019e-01 4.06 -2.266609332e-01 -3.434906046e-01 -5.178066835e-01 4.08 -3.397174782e-01 -3.295314781e-01 -5.054429590e-01 4.10 -3.400324860e-01 -3.159758868e-01 -4.934797838e-01 4.12 -3.379416479e-01 -3.028094065e-01 -4.819038544e-01 4.14 -3.359373192e-01 -2.900176221e-01 -4.707022071e-01 4.16 -3.340143308e-01 -2.775860732e-01 -4.598622159e-01 4.18 -3.321677646e-01 -2.655001873e-01 -4.493715897e-01 4.20 -3.303929438e-01 -2.537451950e-01 -4.392183702e-01 4.22 -3.286854224e-01 -2.423060247e-01 -4.293909277e-01 4.24 -3.270409754e-01 -2.311671663e-01 -4.198779574e-01 4.26 -3.254555896e-01 -2.202176745e-01 -4.106684759e-01 4.28 -3.239254545e-01 -2.074137886e-01 -4.017518161e-01 4.30 -3.224469535e-01 -1.855191298e-01 -3.931176228e-01 4.32 -3.210166552e-01 -1.281438969e-01 -3.847558476e-01 4.34 -3.196313055e-01 -8.340323635e-02 -3.766567442e-01 4.36 -3.182878199e-01 -7.696434224e-02 -3.688108623e-01 4.38 -3.169832754e-01 -7.106122530e-02 -3.612090431e-01 4.40 -3.163400668e-01 -6.558964041e-02 -3.538424127e-01 4.42 -3.273689852e-01 -6.048595704e-02 -3.467023771e-01 4.44 -3.741820490e-01 -5.570646284e-02 -3.397806162e-01 4.46 -4.423449640e-01 -5.121866518e-02 -3.330690778e-01 4.48 -4.519402860e-01 -4.699702622e-02 -3.265599718e-01 4.50 -4.494105375e-01 -4.302063654e-02 -3.202457642e-01 4.52 -4.469075398e-01 -3.927184191e-02 -3.141191712e-01 4.54 -4.444303439e-01 -3.573538159e-02 -3.081731530e-01 4.56 -4.419780317e-01 -3.239782027e-02 -3.024009084e-01 4.58 -4.395497153e-01 -2.924715814e-02 -2.967958679e-01 4.60 -4.371445369e-01 -2.627255403e-02 -2.913516888e-01 4.62 -4.347616680e-01 -2.346412279e-02 -2.860622486e-01 4.64 -4.324003085e-01 -2.081278330e-02 -2.809216393e-01 4.66 -4.300596866e-01 -1.831014192e-02 -2.759241619e-01 4.68 -4.277390579e-01 -1.594840113e-02 -2.710643204e-01 4.70 -4.254377049e-01 -1.372028681e-02 -2.663368160e-01 4.72 -4.231549364e-01 -1.161898925e-02 -2.617365420e-01 4.74 -4.208900865e-01 -9.638114716e-03 -2.572585779e-01 4.76 -4.186425147e-01 -7.771645063e-03 -2.528981839e-01 4.78 -4.164116048e-01 -6.013903676e-03 -2.486507961e-01 4.80 -4.141967643e-01 -4.359526401e-03 -2.445120204e-01 4.82 -4.119974239e-01 -2.803436522e-03 -2.404776282e-01 4.84 -4.098130369e-01 -1.340822958e-03 -2.365435508e-01 4.86 -4.076430786e-01 3.287886340e-05 -2.327058745e-01 4.88 -4.054870455e-01 1.322003905e-03 -2.289608360e-01 4.90 -4.033444552e-01 2.530672613e-03 -2.253048171e-01 4.92 -4.006629032e-01 3.540592296e-03 -2.214967563e-01 4.94 -3.900839630e-01 2.830232441e-03 -2.143211144e-01 4.96 -3.479212209e-01 -2.520092715e-03 -1.924174014e-01 4.98 -2.191764108e-01 -9.287354336e-03 -1.243507223e-01 5.00 -7.801227274e-24 -4.041164978e-23 -4.264312663e-23 5.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.26 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.28 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.30 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.32 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.34 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.36 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.38 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.40 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.42 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.44 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.46 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.48 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.50 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.54 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 0.000000000e+00 0.000000000e+00 0.000000000e+00