# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2012--Ko-W-S-Kim-N-J-Lee-B-J--Fe-P # implementation = 2012--Ko-W-S--Fe-P--LAMMPS--ipr1 # composition = Fe3P # 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 4.800416730e+02 nan nan 0.86 4.440229892e+02 nan nan 0.88 4.105516673e+02 nan nan 0.90 3.794537460e+02 nan nan 0.92 3.505668428e+02 4.758563411e+02 nan 0.94 3.237393996e+02 4.427325042e+02 4.605130234e+02 0.96 2.988299761e+02 4.117879601e+02 4.298243875e+02 0.98 2.757065890e+02 3.828837061e+02 4.010581526e+02 1.00 2.542460936e+02 3.558894273e+02 3.740981353e+02 1.02 2.343336042e+02 3.306829618e+02 3.488350025e+02 1.04 2.158619530e+02 3.071497978e+02 3.251658746e+02 1.06 1.987311830e+02 2.851826017e+02 3.029939519e+02 1.08 1.828480735e+02 2.646807752e+02 2.822281621e+02 1.10 1.681256971e+02 2.455500389e+02 2.627828282e+02 1.12 1.544830041e+02 2.277020419e+02 2.445773546e+02 1.14 1.418444344e+02 2.110539948e+02 2.275359324e+02 1.16 1.301395551e+02 1.955283254e+02 2.115872601e+02 1.18 1.193027199e+02 1.810523554e+02 1.966642818e+02 1.20 1.092727526e+02 1.675579967e+02 1.827039390e+02 1.22 9.999264965e+01 1.549814668e+02 1.696469378e+02 1.24 9.140930294e+01 1.432630211e+02 1.574375286e+02 1.26 8.347324000e+01 1.323467018e+02 1.460232992e+02 1.28 7.613838167e+01 1.221801023e+02 1.353549791e+02 1.30 6.936181525e+01 1.127141463e+02 1.253862553e+02 1.32 6.310358270e+01 1.039028796e+02 1.160735993e+02 1.34 5.732648250e+01 9.570327584e+01 1.073761030e+02 1.36 5.199588471e+01 8.807505330e+01 9.925532502e+01 1.38 4.707955795e+01 8.098050346e+01 9.167514526e+01 1.40 4.254750795e+01 7.438432992e+01 8.460162823e+01 1.42 3.837182659e+01 6.825349737e+01 7.800289416e+01 1.44 3.452655097e+01 6.255708974e+01 7.184899753e+01 1.46 3.098753172e+01 5.726617724e+01 6.611181274e+01 1.48 2.773231005e+01 5.235369155e+01 6.076492629e+01 1.50 2.474000294e+01 4.779430870e+01 5.578353534e+01 1.52 2.199119589e+01 4.356433928e+01 5.114435211e+01 1.54 1.946784289e+01 3.964162539e+01 4.682551379e+01 1.56 1.715317294e+01 3.600544397e+01 4.280649780e+01 1.58 1.503160281e+01 3.263641618e+01 3.906804188e+01 1.60 1.308865569e+01 2.951642234e+01 3.559206895e+01 1.62 1.131088517e+01 2.662852220e+01 3.236161626e+01 1.64 9.685804395e+00 2.395688015e+01 2.936076872e+01 1.66 8.201819895e+00 2.148669512e+01 2.657459617e+01 1.68 6.848169895e+00 1.920413476e+01 2.398909425e+01 1.70 5.614866777e+00 1.709627383e+01 2.159112879e+01 1.72 4.492643370e+00 1.515103637e+01 1.936838345e+01 1.74 3.472902919e+00 1.335714150e+01 1.730931044e+01 1.76 2.547672380e+00 1.170405261e+01 1.540308411e+01 1.78 1.709558920e+00 1.018192971e+01 1.363955732e+01 1.80 9.517093246e-01 8.781584826e+00 1.200922037e+01 1.82 2.677721997e-01 7.494440099e+00 1.050316232e+01 1.84 -3.481372930e-01 6.312488617e+00 9.113034622e+00 1.86 -9.014702637e-01 5.228257628e+00 7.831016935e+00 1.88 -1.397274714e+00 4.234774113e+00 6.649784901e+00 1.90 -1.840224032e+00 3.325532511e+00 5.562479881e+00 1.92 -2.234643563e+00 2.494464479e+00 4.562680469e+00 1.94 -2.584535336e+00 1.735910569e+00 3.644375708e+00 1.96 -2.893601102e+00 1.044593690e+00 2.801939897e+00 1.98 -3.165263777e+00 4.155942489e-01 2.030108900e+00 2.00 -3.402687412e+00 -1.556731317e-01 1.323957874e+00 2.02 -3.608795778e+00 -6.734814172e-01 6.788803222e-01 2.04 -3.786289660e+00 -1.141811585e+00 9.056841035e-02 2.06 -3.937662958e+00 -1.564371742e+00 -4.450055446e-01 2.08 -4.065217657e+00 -1.944615030e+00 -9.316064696e-01 2.10 -4.171077762e+00 -2.285756390e+00 -1.372752885e+00 2.12 -4.257202254e+00 -2.590788250e+00 -1.771732270e+00 2.14 -4.325397139e+00 -2.862495214e+00 -2.131615501e+00 2.16 -4.377326656e+00 -3.103467811e+00 -2.455270416e+00 2.18 -4.414523685e+00 -3.316115359e+00 -2.745374559e+00 2.20 -4.438399435e+00 -3.502678003e+00 -3.004427155e+00 2.22 -4.450252438e+00 -3.665237985e+00 -3.234760350e+00 2.24 -4.451276907e+00 -3.805730178e+00 -3.438549778e+00 2.26 -4.442570503e+00 -3.925951943e+00 -3.617824472e+00 2.28 -4.425141548e+00 -4.027572360e+00 -3.774476183e+00 2.30 -4.399915723e+00 -4.112140842e+00 -3.910268118e+00 2.32 -4.367742284e+00 -4.181095207e+00 -4.026843150e+00 2.34 -4.329399837e+00 -4.235769217e+00 -4.125731521e+00 2.36 -4.285601690e+00 -4.277399630e+00 -4.208358075e+00 2.38 -4.236999999e+00 -4.307132789e+00 -4.276049038e+00 2.40 -4.184189607e+00 -4.326030784e+00 -4.330038388e+00 2.42 -4.127723247e+00 -4.335077209e+00 -4.371473828e+00 2.44 -4.068096353e+00 -4.335182544e+00 -4.401422386e+00 2.46 -4.005762841e+00 -4.327189176e+00 -4.420875671e+00 2.48 -3.941136914e+00 -4.311876102e+00 -4.430754803e+00 2.50 -3.874595549e+00 -4.289963310e+00 -4.431915030e+00 2.52 -3.806481419e+00 -4.262115876e+00 -4.425150063e+00 2.54 -3.737105611e+00 -4.228947792e+00 -4.411196134e+00 2.56 -3.666750127e+00 -4.191025532e+00 -4.390735804e+00 2.58 -3.595670209e+00 -4.148871391e+00 -4.364401530e+00 2.60 -3.524096488e+00 -4.102966592e+00 -4.332779005e+00 2.62 -3.452236975e+00 -4.053754191e+00 -4.296410287e+00 2.64 -3.380278894e+00 -4.001641786e+00 -4.255796734e+00 2.66 -3.308390390e+00 -3.947004044e+00 -4.211401751e+00 2.68 -3.236722094e+00 -3.890185056e+00 -4.163653356e+00 2.70 -3.165408583e+00 -3.831500524e+00 -4.112946590e+00 2.72 -3.094569714e+00 -3.771232972e+00 -4.059645771e+00 2.74 -3.024311869e+00 -3.709609628e+00 -4.004086600e+00 2.76 -2.954729099e+00 -3.646917761e+00 -3.946578133e+00 2.78 -2.885904175e+00 -3.583432539e+00 -3.887404631e+00 2.80 -2.817909567e+00 -3.519301722e+00 -3.826827278e+00 2.82 -2.750808342e+00 -3.454709233e+00 -3.765085802e+00 2.84 -2.684654987e+00 -3.389822340e+00 -3.702399979e+00 2.86 -2.619496178e+00 -3.324792906e+00 -3.638971047e+00 2.88 -2.555371481e+00 -3.259758547e+00 -3.574983018e+00 2.90 -2.492313996e+00 -3.194843713e+00 -3.510603916e+00 2.92 -2.430350956e+00 -3.130160694e+00 -3.445986921e+00 2.94 -2.369504274e+00 -3.065810556e+00 -3.381271446e+00 2.96 -2.309791045e+00 -3.001884004e+00 -3.316584140e+00 2.98 -2.251224009e+00 -2.938462199e+00 -3.252039819e+00 3.00 -2.193811979e+00 -2.875617499e+00 -3.187742345e+00 3.02 -2.137560227e+00 -2.813414165e+00 -3.123785437e+00 3.04 -2.082470843e+00 -2.751909000e+00 -3.060253430e+00 3.06 -2.028543065e+00 -2.691151957e+00 -2.997221985e+00 3.08 -1.975773577e+00 -2.631186696e+00 -2.934758748e+00 3.10 -1.924156788e+00 -2.572051096e+00 -2.872923967e+00 3.12 -1.873685078e+00 -2.513777742e+00 -2.811767079e+00 3.14 -1.824349035e+00 -2.456394366e+00 -2.750898134e+00 3.16 -1.776137659e+00 -2.399924260e+00 -2.688434285e+00 3.18 -1.729038559e+00 -2.344386659e+00 -2.624999086e+00 3.20 -1.683038126e+00 -2.289797094e+00 -2.567100646e+00 3.22 -1.638121691e+00 -2.236167720e+00 -2.510154541e+00 3.24 -1.594273676e+00 -2.183507618e+00 -2.454091551e+00 3.26 -1.551477718e+00 -2.131823075e+00 -2.398930300e+00 3.28 -1.509716796e+00 -2.081117845e+00 -2.344685949e+00 3.30 -1.468973335e+00 -2.031393385e+00 -2.291370491e+00 3.32 -1.429229309e+00 -1.982649077e+00 -2.238993030e+00 3.34 -1.390466325e+00 -1.934882434e+00 -2.187560033e+00 3.36 -1.352665710e+00 -1.888089285e+00 -2.137075569e+00 3.38 -1.315808576e+00 -1.842263947e+00 -2.087541530e+00 3.40 -1.279875892e+00 -1.797399389e+00 -2.038957830e+00 3.42 -1.244848541e+00 -1.753487376e+00 -1.991322597e+00 3.44 -1.210707370e+00 -1.710518603e+00 -1.944632346e+00 3.46 -1.177433240e+00 -1.668482821e+00 -1.898882140e+00 3.48 -1.145007067e+00 -1.627368951e+00 -1.854065736e+00 3.50 -1.113409860e+00 -1.587165186e+00 -1.810175726e+00 3.52 -1.082622753e+00 -1.547859089e+00 -1.767203661e+00 3.54 -1.052627035e+00 -1.509437682e+00 -1.725140168e+00 3.56 -1.023404177e+00 -1.471887521e+00 -1.683975059e+00 3.58 -9.949358496e-01 -1.435194776e+00 -1.643697428e+00 3.60 -9.671608349e-01 -1.399345291e+00 -1.604295740e+00 3.62 -9.320853998e-01 -1.364324653e+00 -1.565757921e+00 3.64 -8.321056609e-01 -1.330118240e+00 -1.528071426e+00 3.66 -4.522963779e-01 -1.296711275e+00 -1.491223317e+00 3.68 -2.324746006e-01 -1.264088871e+00 -1.455200320e+00 3.70 -2.156770397e-01 -1.232236073e+00 -1.419988891e+00 3.72 -1.997380767e-01 -1.201137895e+00 -1.385575264e+00 3.74 -1.846241327e-01 -1.170779356e+00 -1.351945501e+00 3.76 -1.703011924e-01 -1.141145504e+00 -1.319085540e+00 3.78 -1.567350246e-01 -1.112221451e+00 -1.286981230e+00 3.80 -1.438913979e-01 -1.083992393e+00 -1.255618373e+00 3.82 -1.317362863e-01 -1.056419593e+00 -1.224982752e+00 3.84 -1.202360645e-01 -1.027383075e+00 -1.195060167e+00 3.86 -1.093576875e-01 -9.865823108e-01 -1.165836456e+00 3.88 -9.906885412e-02 -9.176187398e-01 -1.137297523e+00 3.90 -8.933815320e-02 -8.540701538e-01 -1.109429359e+00 3.92 -8.013518946e-02 -8.324301008e-01 -1.082218061e+00 3.94 -7.143210238e-02 -8.113184053e-01 -1.055649851e+00 3.96 -6.441978612e-02 -7.907229173e-01 -1.029711088e+00 3.98 -6.874891561e-02 -7.706316803e-01 -1.004388286e+00 4.00 -1.720344581e-01 -7.510329368e-01 -9.796681197e-01 4.02 -2.897642471e-01 -7.319151317e-01 -9.555374422e-01 4.04 -2.551393426e-01 -7.132669164e-01 -9.319832885e-01 4.06 -2.490262828e-01 -6.950771508e-01 -9.089928852e-01 4.08 -2.430501306e-01 -6.773349051e-01 -8.865536570e-01 4.10 -2.372081460e-01 -6.600294613e-01 -8.646532314e-01 4.12 -2.314976261e-01 -6.431503134e-01 -8.432794440e-01 4.14 -2.259159061e-01 -6.266871679e-01 -8.224203415e-01 4.16 -2.204603597e-01 -6.106299430e-01 -8.020641844e-01 4.18 -2.151284002e-01 -5.949687681e-01 -7.821994493e-01 4.20 -2.099174807e-01 -5.796939823e-01 -7.628148301e-01 4.22 -2.048250945e-01 -5.647961333e-01 -7.438992387e-01 4.24 -1.998487756e-01 -5.502659752e-01 -7.254418052e-01 4.26 -1.949860986e-01 -5.360944667e-01 -7.074318776e-01 4.28 -1.902346790e-01 -5.222727683e-01 -6.898590212e-01 4.30 -1.855921732e-01 -5.087922405e-01 -6.727130171e-01 4.32 -1.810562786e-01 -4.956444405e-01 -6.559838611e-01 4.34 -1.766247330e-01 -4.828211196e-01 -6.396617618e-01 4.36 -1.722953152e-01 -4.703142202e-01 -6.237371385e-01 4.38 -1.680658439e-01 -4.581158725e-01 -6.082006186e-01 4.40 -1.639341782e-01 -4.462183916e-01 -5.930430356e-01 4.42 -1.594692674e-01 -4.337151796e-01 -5.771560274e-01 4.44 -1.493011770e-01 -4.092698493e-01 -5.465985167e-01 4.46 -1.203061988e-01 -3.429710208e-01 -4.633923044e-01 4.48 -6.027636874e-02 -1.920796874e-01 -2.666891536e-01 4.50 -2.570386074e-23 -1.328877560e-22 -2.055578575e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 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