# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--LAMMPS--ipr1 # composition = FeMn3 # 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 3.016004510e+02 nan nan 0.86 2.818481881e+02 nan nan 0.88 2.633035140e+02 nan nan 0.90 2.458928193e+02 nan nan 0.92 2.295474576e+02 2.949173738e+02 nan 0.94 2.142033355e+02 2.762667378e+02 3.275561244e+02 0.96 1.998005414e+02 2.587375195e+02 3.077253165e+02 0.98 1.862830101e+02 2.422629142e+02 2.890154895e+02 1.00 1.735982191e+02 2.267801038e+02 2.713657206e+02 1.02 1.616969157e+02 2.122300280e+02 2.547183154e+02 1.04 1.505328705e+02 1.985571650e+02 2.390186394e+02 1.06 1.400626548e+02 1.857093248e+02 2.242149594e+02 1.08 1.302454399e+02 1.736374520e+02 2.102582914e+02 1.10 1.210428156e+02 1.622954388e+02 1.971022577e+02 1.12 1.124186251e+02 1.516399484e+02 1.847029505e+02 1.14 1.043388157e+02 1.416302479e+02 1.730188030e+02 1.16 9.677130229e+01 1.322280502e+02 1.620104667e+02 1.18 8.968584304e+01 1.233973653e+02 1.516406956e+02 1.20 8.305392517e+01 1.151043598e+02 1.418742361e+02 1.22 7.684866002e+01 1.073172249e+02 1.326777223e+02 1.24 7.104468639e+01 1.000060521e+02 1.240195771e+02 1.26 6.561808106e+01 9.314271627e+01 1.158699184e+02 1.28 6.054627581e+01 8.670076641e+01 1.082004697e+02 1.30 5.580798023e+01 8.065532257e+01 1.009844761e+02 1.32 5.138310976e+01 7.498297941e+01 9.419662394e+01 1.34 4.725271833e+01 6.966171586e+01 8.781296485e+01 1.36 4.339893538e+01 6.467081038e+01 8.181084392e+01 1.38 3.980490659e+01 5.999076164e+01 7.616883132e+01 1.40 3.645473828e+01 5.560321421e+01 7.086665768e+01 1.42 3.333344493e+01 5.149088904e+01 6.588515263e+01 1.44 3.042689973e+01 4.763751829e+01 6.120618676e+01 1.46 2.772178789e+01 4.402778434e+01 5.681261638e+01 1.48 2.520556250e+01 4.064726279e+01 5.268823134e+01 1.50 2.286640277e+01 3.748236888e+01 4.881770542e+01 1.52 2.069317451e+01 3.452030752e+01 4.518654945e+01 1.54 1.867539271e+01 3.174902631e+01 4.178106670e+01 1.56 1.680318606e+01 2.915717164e+01 3.858831079e+01 1.58 1.506726334e+01 2.673404748e+01 3.559604566e+01 1.60 1.345888158e+01 2.446957674e+01 3.279270768e+01 1.62 1.196981580e+01 2.235426509e+01 3.016736976e+01 1.64 1.059233043e+01 2.037916692e+01 2.770970730e+01 1.66 9.319152106e+00 1.853585350e+01 2.540996598e+01 1.68 8.143443943e+00 1.681638297e+01 2.325893116e+01 1.70 7.058781123e+00 1.521327228e+01 2.124789898e+01 1.72 6.059127743e+00 1.371947070e+01 1.936864887e+01 1.74 5.138814909e+00 1.232833502e+01 1.761341763e+01 1.76 4.292519931e+00 1.103360617e+01 1.597487477e+01 1.78 3.515246658e+00 9.829387253e+00 1.444609918e+01 1.80 2.802306814e+00 8.710122878e+00 1.302055707e+01 1.82 2.149302356e+00 7.670579686e+00 1.169208101e+01 1.84 1.552108746e+00 6.705828040e+00 1.045485011e+01 1.86 1.006859143e+00 5.811224760e+00 9.303371279e+00 1.88 5.099294200e-01 4.982396873e+00 8.232461387e+00 1.90 5.792401522e-02 4.215226286e+00 7.237230463e+00 1.92 -3.523374663e-01 3.505835347e+00 6.313065737e+00 1.94 -7.238329069e-01 2.850573228e+00 5.455616529e+00 1.96 -1.059349646e+00 2.246003086e+00 4.660779959e+00 1.98 -1.361495784e+00 1.688889953e+00 3.924687398e+00 2.00 -1.632710861e+00 1.176189304e+00 3.243691651e+00 2.02 -1.875275943e+00 7.050362858e-01 2.614354821e+00 2.04 -2.091323143e+00 2.727355353e-01 2.033436816e+00 2.06 -2.282844607e+00 -1.232484196e-01 1.497884473e+00 2.08 -2.451700990e+00 -4.853002239e-01 1.004821263e+00 2.10 -2.599629458e+00 -8.156622535e-01 5.515375427e-01 2.12 -2.728251227e+00 -1.116442693e+00 1.354813358e-01 2.14 -2.839078674e+00 -1.389623163e+00 -2.457503988e-01 2.16 -2.933522040e+00 -1.637065924e+00 -5.944200263e-01 2.18 -3.012895739e+00 -1.860520677e+00 -9.126570521e-01 2.20 -3.078424312e+00 -2.061630985e+00 -1.202465518e+00 2.22 -3.131248025e+00 -2.241940342e+00 -1.465730998e+00 2.24 -3.172428142e+00 -2.402897896e+00 -1.704227221e+00 2.26 -3.202951890e+00 -2.545863860e+00 -1.919622330e+00 2.28 -3.223737127e+00 -2.672114623e+00 -2.113484808e+00 2.30 -3.235636737e+00 -2.782847570e+00 -2.287289077e+00 2.32 -3.239442760e+00 -2.879185638e+00 -2.442420803e+00 2.34 -3.235890279e+00 -2.962181620e+00 -2.580181902e+00 2.36 -3.225661068e+00 -3.032822221e+00 -2.701795282e+00 2.38 -3.209387024e+00 -3.092031900e+00 -2.808409320e+00 2.40 -3.187653389e+00 -3.140676484e+00 -2.901102104e+00 2.42 -3.161001780e+00 -3.179566589e+00 -2.980885430e+00 2.44 -3.129933026e+00 -3.209460844e+00 -3.048708597e+00 2.46 -3.094909838e+00 -3.231068940e+00 -3.105461977e+00 2.48 -3.056359313e+00 -3.245054500e+00 -3.151980404e+00 2.50 -3.014675280e+00 -3.252037791e+00 -3.189046364e+00 2.52 -2.970220504e+00 -3.252598288e+00 -3.217393020e+00 2.54 -2.923328751e+00 -3.247277081e+00 -3.237707063e+00 2.56 -2.874306724e+00 -3.236579159e+00 -3.250631411e+00 2.58 -2.823435878e+00 -3.220975552e+00 -3.256767750e+00 2.60 -2.770974119e+00 -3.200905363e+00 -3.256678948e+00 2.62 -2.717157403e+00 -3.176777673e+00 -3.250891318e+00 2.64 -2.662201223e+00 -3.148973343e+00 -3.239896770e+00 2.66 -2.606302015e+00 -3.117846711e+00 -3.224154837e+00 2.68 -2.549638468e+00 -3.083727192e+00 -3.204094583e+00 2.70 -2.492372753e+00 -3.046920793e+00 -3.180116414e+00 2.72 -2.434651683e+00 -3.007714076e+00 -3.152593778e+00 2.74 -2.376607794e+00 -2.966384567e+00 -3.121874778e+00 2.76 -2.318360367e+00 -2.923159510e+00 -3.088283687e+00 2.78 -2.260016395e+00 -2.878244282e+00 -3.052122383e+00 2.80 -2.201671485e+00 -2.831867813e+00 -3.013671697e+00 2.82 -2.143410725e+00 -2.784222686e+00 -2.973192691e+00 2.84 -2.085309500e+00 -2.735486422e+00 -2.930927859e+00 2.86 -2.027434280e+00 -2.685822415e+00 -2.887102260e+00 2.88 -1.969843372e+00 -2.635380807e+00 -2.841924589e+00 2.90 -1.912587650e+00 -2.584299313e+00 -2.795588183e+00 2.92 -1.855711273e+00 -2.532703996e+00 -2.748271971e+00 2.94 -1.799252381e+00 -2.480710004e+00 -2.700141373e+00 2.96 -1.743243802e+00 -2.428422255e+00 -2.651349137e+00 2.98 -1.687713752e+00 -2.375936094e+00 -2.602036141e+00 3.00 -1.632686553e+00 -2.323337908e+00 -2.552332134e+00 3.02 -1.578183359e+00 -2.270705714e+00 -2.502356448e+00 3.04 -1.524222922e+00 -2.218109715e+00 -2.452218658e+00 3.06 -1.470822366e+00 -2.165612830e+00 -2.402019209e+00 3.08 -1.417998015e+00 -2.113271209e+00 -2.351850000e+00 3.10 -1.365766244e+00 -2.061134724e+00 -2.301794943e+00 3.12 -1.314144362e+00 -2.009247454e+00 -2.251930635e+00 3.14 -1.263151532e+00 -1.957648147e+00 -2.202344009e+00 3.16 -1.212809698e+00 -1.906370700e+00 -2.153175014e+00 3.18 -1.163144515e+00 -1.855444616e+00 -2.104447544e+00 3.20 -1.114186254e+00 -1.804895484e+00 -2.055962609e+00 3.22 -1.065970639e+00 -1.754745465e+00 -2.007946480e+00 3.24 -1.018539586e+00 -1.705013791e+00 -1.960443595e+00 3.26 -9.719417750e-01 -1.655717292e+00 -1.913490368e+00 3.28 -9.262330101e-01 -1.606870946e+00 -1.867118926e+00 3.30 -8.814762853e-01 -1.558488465e+00 -1.821357409e+00 3.32 -8.377414990e-01 -1.510582909e+00 -1.776230242e+00 3.34 -7.951047502e-01 -1.463167345e+00 -1.731758401e+00 3.36 -7.536471684e-01 -1.416255526e+00 -1.687959654e+00 3.38 -7.134532496e-01 -1.369862617e+00 -1.644848792e+00 3.40 -6.746087036e-01 -1.324005922e+00 -1.602437841e+00 3.42 -6.371978558e-01 -1.278705627e+00 -1.560736266e+00 3.44 -6.013006960e-01 -1.233985522e+00 -1.519751154e+00 3.46 -5.669897067e-01 -1.189873670e+00 -1.479487393e+00 3.48 -5.343266520e-01 -1.146402996e+00 -1.439947833e+00 3.50 -5.033595328e-01 -1.103611745e+00 -1.401133444e+00 3.52 -4.741199307e-01 -1.061543757e+00 -1.363043452e+00 3.54 -4.466209511e-01 -1.020248511e+00 -1.325675479e+00 3.56 -4.208559459e-01 -9.797808783e-01 -1.289025660e+00 3.58 -3.967981404e-01 -9.402005411e-01 -1.253088768e+00 3.60 -3.743913126e-01 -9.015710421e-01 -1.217858314e+00 3.62 -3.521261258e-01 -8.639584491e-01 -1.183326650e+00 3.64 -3.261445167e-01 -8.274296468e-01 -1.149485066e+00 3.66 -3.090228171e-01 -7.920503029e-01 -1.116323874e+00 3.68 -3.006956402e-01 -7.578825865e-01 -1.083832490e+00 3.70 -2.897131343e-01 -7.249827544e-01 -1.051999512e+00 3.72 -2.791028169e-01 -6.933987479e-01 -1.020812791e+00 3.74 -2.688527967e-01 -6.631679607e-01 -9.902594999e-01 3.76 -2.589517886e-01 -6.343153404e-01 -9.603261957e-01 3.78 -2.493889778e-01 -6.068519742e-01 -9.309988838e-01 3.80 -2.401539285e-01 -5.807742767e-01 -9.022630765e-01 3.82 -2.312365238e-01 -5.560354281e-01 -8.741038518e-01 3.84 -2.226269282e-01 -5.302610376e-01 -8.465059121e-01 3.86 -2.143155650e-01 -4.940392048e-01 -8.194536436e-01 3.88 -2.062931029e-01 -4.427548050e-01 -7.929311784e-01 3.90 -1.985504483e-01 -4.062284543e-01 -7.669224594e-01 3.92 -1.910787400e-01 -3.923270228e-01 -7.414113111e-01 3.94 -1.838675284e-01 -3.789522286e-01 -7.163815172e-01 3.96 -1.753943819e-01 -3.660654733e-01 -6.918169074e-01 3.98 -1.545112542e-01 -3.536339359e-01 -6.677014551e-01 4.00 -1.015003144e-01 -3.416299019e-01 -6.440193899e-01 4.02 -2.118576971e-02 -3.300300214e-01 -6.207553266e-01 4.04 -1.101957019e-02 -3.188145588e-01 -5.978944131e-01 4.06 -9.955786706e-03 -3.079666834e-01 -5.754225024e-01 4.08 -8.943701910e-03 -2.974718350e-01 -5.533263495e-01 4.10 -7.981415115e-03 -2.873171844e-01 -5.315938374e-01 4.12 -7.067076736e-03 -2.774911954e-01 -5.102142336e-01 4.14 -6.198887876e-03 -2.679832835e-01 -4.891784792e-01 4.16 -5.375099839e-03 -2.587835624e-01 -4.684795099e-01 4.18 -4.594013573e-03 -2.498826631e-01 -4.481126073e-01 4.20 -3.853979072e-03 -2.412716100e-01 -4.280757745e-01 4.22 -3.153394705e-03 -2.329417405e-01 -4.083701286e-01 4.24 -2.490706525e-03 -2.248846532e-01 -3.890002952e-01 4.26 -1.864407518e-03 -2.170921777e-01 -3.699747872e-01 4.28 -1.273036830e-03 -2.095563565e-01 -3.513063414e-01 4.30 -7.151789584e-04 -2.022694339e-01 -3.330121815e-01 4.32 -1.894629199e-04 -1.952238501e-01 -3.151141699e-01 4.34 3.054386046e-04 -1.884122368e-01 -2.976388041e-01 4.36 7.708101427e-04 -1.818274140e-01 -2.806170141e-01 4.38 1.207894318e-03 -1.754623875e-01 -2.640837167e-01 4.40 1.617892749e-03 -1.693103458e-01 -2.480770918e-01 4.42 1.995565791e-03 -1.629470444e-01 -2.320343558e-01 4.44 2.241891302e-03 -1.512137454e-01 -2.088053009e-01 4.46 2.043080644e-03 -1.216516839e-01 -1.621993342e-01 4.48 1.049089712e-03 -6.202041665e-02 -7.910201755e-02 4.50 -2.065980313e-23 -9.697555530e-23 -8.604520661e-23 4.52 0.000000000e+00 0.000000000e+00 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