# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Fe # implementation = 2018--Jeong-G-U--Pd-Fe--LAMMPS--ipr1 # composition = Fe3Pd # 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 3.570269026e+02 nan nan 0.86 3.347765870e+02 nan nan 0.88 3.137342498e+02 nan nan 0.90 2.938452739e+02 nan nan 0.92 2.750566341e+02 2.968450030e+02 nan 0.94 2.573169375e+02 2.794120662e+02 3.575701426e+02 0.96 2.405764521e+02 2.628861717e+02 3.378726752e+02 0.98 2.247871248e+02 2.472258194e+02 3.191105994e+02 1.00 2.099025885e+02 2.323910480e+02 3.012478223e+02 1.02 1.958781616e+02 2.183434050e+02 2.842490397e+02 1.04 1.826708389e+02 2.050459148e+02 2.680797742e+02 1.06 1.702392769e+02 1.924630454e+02 2.527064070e+02 1.08 1.585437731e+02 1.805606732e+02 2.380962026e+02 1.10 1.475462406e+02 1.693060473e+02 2.242173273e+02 1.12 1.372101778e+02 1.586677523e+02 2.110388629e+02 1.14 1.275006364e+02 1.486156714e+02 1.985308154e+02 1.16 1.183841842e+02 1.391209480e+02 1.866641191e+02 1.18 1.098288677e+02 1.301559479e+02 1.754106374e+02 1.20 1.018041716e+02 1.216942213e+02 1.647431602e+02 1.22 9.428097680e+01 1.137104644e+02 1.546353973e+02 1.24 8.723151816e+01 1.061804818e+02 1.450619710e+02 1.26 8.062934064e+01 9.908114885e+01 1.359984042e+02 1.28 7.444925539e+01 9.239037435e+01 1.274211087e+02 1.30 6.866729556e+01 8.608706412e+01 1.193073699e+02 1.32 6.326067212e+01 8.015108475e+01 1.116353309e+02 1.34 5.820772984e+01 7.456322814e+01 1.043839755e+02 1.36 5.348790371e+01 6.930517678e+01 9.753310950e+01 1.38 4.908167592e+01 6.435946961e+01 9.106334162e+01 1.40 4.497053339e+01 5.970946878e+01 8.495606346e+01 1.42 4.113692616e+01 5.533932714e+01 7.919342897e+01 1.44 3.756422664e+01 5.123395658e+01 7.375833348e+01 1.46 3.423668973e+01 4.737899718e+01 6.863439244e+01 1.48 3.113941399e+01 4.376078730e+01 6.380591994e+01 1.50 2.825830384e+01 4.036633442e+01 5.925790713e+01 1.52 2.558003288e+01 3.718328695e+01 5.497600066e+01 1.54 2.309200822e+01 3.419990687e+01 5.094648116e+01 1.56 2.078233611e+01 3.140504327e+01 4.715624187e+01 1.58 1.863978857e+01 2.878810673e+01 4.359276744e+01 1.60 1.665377125e+01 2.633904457e+01 4.024411304e+01 1.62 1.481429245e+01 2.404831698e+01 3.709888368e+01 1.64 1.311193326e+01 2.190687396e+01 3.414621396e+01 1.66 1.153781882e+01 1.990613311e+01 3.137574810e+01 1.68 1.008359081e+01 1.803795823e+01 2.877762046e+01 1.70 8.741380900e+00 1.629463872e+01 2.634243642e+01 1.72 7.503785445e+00 1.466886976e+01 2.406125371e+01 1.74 6.363841127e+00 1.315373328e+01 2.192556425e+01 1.76 5.315001709e+00 1.174267962e+01 1.992727641e+01 1.78 4.351115788e+00 1.042951000e+01 1.805869779e+01 1.80 3.466405538e+00 9.208359622e+00 1.631251849e+01 1.82 2.655446422e+00 8.073681539e+00 1.468179485e+01 1.84 1.913147836e+00 7.020231118e+00 1.315993370e+01 1.86 1.234734657e+00 6.043051212e+00 1.174067714e+01 1.88 6.157296702e-01 5.137457932e+00 1.041808779e+01 1.90 5.193683569e-02 4.299027044e+00 9.186534521e+00 1.92 -4.605746255e-01 3.523580950e+00 8.040678723e+00 1.94 -9.254853609e-01 2.807176244e+00 6.975461002e+00 1.96 -1.346240264e+00 2.146091818e+00 5.986088394e+00 1.98 -1.726062123e+00 1.536817494e+00 5.068022042e+00 2.00 -2.067964573e+00 9.760431861e-01 4.216965323e+00 2.02 -2.374764380e+00 4.606485359e-01 3.428852438e+00 2.04 -2.649093090e+00 -1.230696018e-02 2.699837441e+00 2.06 -2.893408054e+00 -4.455933725e-01 2.026283700e+00 2.08 -3.110002879e+00 -8.418193178e-01 1.404753783e+00 2.10 -3.301017310e+00 -1.203440516e+00 8.319997510e-01 2.12 -3.468446582e+00 -1.532767941e+00 3.049538521e-01 2.14 -3.614150258e+00 -1.831975579e+00 -1.792803938e-01 2.16 -3.739860583e+00 -2.103107813e+00 -6.234367365e-01 2.18 -3.847190376e+00 -2.348086454e+00 -1.030094369e+00 2.20 -3.937640472e+00 -2.568717420e+00 -1.401685751e+00 2.22 -4.012605853e+00 -2.766697091e+00 -1.740504081e+00 2.24 -4.073375241e+00 -2.943618347e+00 -2.048710451e+00 2.26 -4.121168446e+00 -3.100976305e+00 -2.328340669e+00 2.28 -4.157106364e+00 -3.240173768e+00 -2.581311780e+00 2.30 -4.182221463e+00 -3.362526396e+00 -2.809428286e+00 2.32 -4.197476957e+00 -3.469267616e+00 -3.014388083e+00 2.34 -4.203765547e+00 -3.561553279e+00 -3.197788118e+00 2.36 -4.201913709e+00 -3.640466078e+00 -3.361129783e+00 2.38 -4.192642680e+00 -3.707019736e+00 -3.505824055e+00 2.40 -4.176532666e+00 -3.762162972e+00 -3.633196386e+00 2.42 -4.154600744e+00 -3.806783267e+00 -3.744491363e+00 2.44 -4.127295188e+00 -3.841710424e+00 -3.840877137e+00 2.46 -4.095138289e+00 -3.867719937e+00 -3.923449640e+00 2.48 -4.058644023e+00 -3.885536191e+00 -3.993236595e+00 2.50 -4.018285860e+00 -3.895835476e+00 -4.051201315e+00 2.52 -3.974499548e+00 -3.899248848e+00 -4.098246332e+00 2.54 -3.927685728e+00 -3.896364829e+00 -4.135216823e+00 2.56 -3.878212377e+00 -3.887731963e+00 -4.162903879e+00 2.58 -3.826417094e+00 -3.873861230e+00 -4.182047591e+00 2.60 -3.772609246e+00 -3.855228324e+00 -4.193339993e+00 2.62 -3.717071969e+00 -3.832275809e+00 -4.197427841e+00 2.64 -3.660064041e+00 -3.805415150e+00 -4.194915250e+00 2.66 -3.601821630e+00 -3.775028633e+00 -4.186366197e+00 2.68 -3.542559931e+00 -3.741471175e+00 -4.172306884e+00 2.70 -3.482474693e+00 -3.705071848e+00 -4.153227983e+00 2.72 -3.421743638e+00 -3.666058453e+00 -4.129586754e+00 2.74 -3.360527794e+00 -3.624286363e+00 -4.101809055e+00 2.76 -3.298972733e+00 -3.580522982e+00 -4.070291236e+00 2.78 -3.237209723e+00 -3.535621462e+00 -4.035401938e+00 2.80 -3.175356805e+00 -3.489192685e+00 -3.997483786e+00 2.82 -3.113519793e+00 -3.441442607e+00 -3.956854990e+00 2.84 -3.051793208e+00 -3.392561012e+00 -3.913810864e+00 2.86 -2.990261139e+00 -3.342722565e+00 -3.868625246e+00 2.88 -2.928998056e+00 -3.292087806e+00 -3.821551853e+00 2.90 -2.868069554e+00 -3.240804081e+00 -3.772825550e+00 2.92 -2.807533049e+00 -3.189006416e+00 -3.722663548e+00 2.94 -2.747438428e+00 -3.136818344e+00 -3.671266536e+00 2.96 -2.687828643e+00 -3.084352675e+00 -3.618819749e+00 2.98 -2.628740271e+00 -3.031712218e+00 -3.565493964e+00 3.00 -2.570204030e+00 -2.978990466e+00 -3.511446452e+00 3.02 -2.512245257e+00 -2.926272227e+00 -3.456821866e+00 3.04 -2.454884354e+00 -2.873634224e+00 -3.401753075e+00 3.06 -2.398137196e+00 -2.821145653e+00 -3.346361953e+00 3.08 -2.342015520e+00 -2.768868710e+00 -3.290760121e+00 3.10 -2.286527271e+00 -2.716859073e+00 -3.235049638e+00 3.12 -2.231676941e+00 -2.665166368e+00 -3.179311361e+00 3.14 -2.177465871e+00 -2.613834591e+00 -3.122280073e+00 3.16 -2.123892536e+00 -2.562902511e+00 -3.058097631e+00 3.18 -2.070952819e+00 -2.512404041e+00 -2.988690807e+00 3.20 -2.018640254e+00 -2.462368588e+00 -2.934127420e+00 3.22 -1.966946272e+00 -2.412821377e+00 -2.880194990e+00 3.24 -1.915860419e+00 -2.363783751e+00 -2.826661609e+00 3.26 -1.865370577e+00 -2.315273453e+00 -2.773572807e+00 3.28 -1.815463168e+00 -2.267304889e+00 -2.720969193e+00 3.30 -1.766123361e+00 -2.219889368e+00 -2.668886819e+00 3.32 -1.717335272e+00 -2.173035329e+00 -2.617357515e+00 3.34 -1.669082170e+00 -2.126748550e+00 -2.566409208e+00 3.36 -1.621346681e+00 -2.081032338e+00 -2.516066217e+00 3.38 -1.574111008e+00 -2.035887709e+00 -2.466349525e+00 3.40 -1.527357161e+00 -1.991313554e+00 -2.417277039e+00 3.42 -1.481067200e+00 -1.947306790e+00 -2.368863826e+00 3.44 -1.435223505e+00 -1.903862496e+00 -2.321122336e+00 3.46 -1.389809077e+00 -1.860974048e+00 -2.274062609e+00 3.48 -1.344807868e+00 -1.818633234e+00 -2.227692465e+00 3.50 -1.300205156e+00 -1.776830360e+00 -2.182017682e+00 3.52 -1.255987969e+00 -1.735554356e+00 -2.137042161e+00 3.54 -1.212145570e+00 -1.694792866e+00 -2.092768076e+00 3.56 -1.168670005e+00 -1.654532337e+00 -2.049196017e+00 3.58 -1.125556729e+00 -1.614758100e+00 -2.006325116e+00 3.60 -1.082842956e+00 -1.575454450e+00 -1.964153169e+00 3.62 -1.048153887e+00 -1.536604728e+00 -1.922676743e+00 3.64 -1.045492468e+00 -1.498191400e+00 -1.881891279e+00 3.66 -8.909334527e-01 -1.460196141e+00 -1.841791182e+00 3.68 -5.385575330e-01 -1.422599937e+00 -1.802369908e+00 3.70 -5.171611378e-01 -1.385383188e+00 -1.763620038e+00 3.72 -4.967720073e-01 -1.348525843e+00 -1.725533356e+00 3.74 -4.774534001e-01 -1.312007554e+00 -1.688100909e+00 3.76 -4.592795521e-01 -1.275807874e+00 -1.651313078e+00 3.78 -4.423365411e-01 -1.239906499e+00 -1.615159631e+00 3.80 -4.267231627e-01 -1.204283571e+00 -1.579629784e+00 3.82 -4.125517409e-01 -1.168879342e+00 -1.544712263e+00 3.84 -3.999486784e-01 -1.130067596e+00 -1.510395357e+00 3.86 -3.890543311e-01 -1.070820092e+00 -1.476666988e+00 3.88 -3.800213922e-01 -9.718327031e-01 -1.443514779e+00 3.90 -3.730103110e-01 -8.881111686e-01 -1.410926130e+00 3.92 -3.681792895e-01 -8.553544537e-01 -1.378888307e+00 3.94 -3.656845983e-01 -8.228543492e-01 -1.347388548e+00 3.96 -3.842514106e-01 -7.906690247e-01 -1.316414178e+00 3.98 -4.931245170e-01 -7.588719591e-01 -1.285952749e+00 4.00 -4.136719396e-01 -7.275518500e-01 -1.255992201e+00 4.02 -2.759623228e-01 -6.968113648e-01 -1.226521045e+00 4.04 -2.551393426e-01 -6.667644881e-01 -1.197528570e+00 4.06 -2.490262828e-01 -6.375323487e-01 -1.169005074e+00 4.08 -2.430501306e-01 -6.092376032e-01 -1.140942116e+00 4.10 -2.372081460e-01 -5.819977087e-01 -1.113332777e+00 4.12 -2.314976261e-01 -5.559176799e-01 -1.086171936e+00 4.14 -2.259159061e-01 -5.310831313e-01 -1.059456528e+00 4.16 -2.204603597e-01 -5.075544937e-01 -1.033185788e+00 4.18 -2.151284002e-01 -4.853632129e-01 -1.007361446e+00 4.20 -2.099174807e-01 -4.645104850e-01 -9.819878573e-01 4.22 -2.048250945e-01 -4.449687033e-01 -9.570720472e-01 4.24 -1.998487756e-01 -4.266853727e-01 -9.326236332e-01 4.26 -1.949860986e-01 -4.095888741e-01 -9.086546191e-01 4.28 -1.902346790e-01 -3.935952317e-01 -8.851790360e-01 4.30 -1.855921732e-01 -3.786149634e-01 -8.622124291e-01 4.32 -1.810562786e-01 -3.645591959e-01 -8.397711954e-01 4.34 -1.766247330e-01 -3.513444436e-01 -8.178717952e-01 4.36 -1.722953152e-01 -3.388957322e-01 -7.965298721e-01 4.38 -1.680658439e-01 -3.271480336e-01 -7.757593330e-01 4.40 -1.639341782e-01 -3.160462202e-01 -7.555714474e-01 4.42 -1.594692674e-01 -3.046979614e-01 -7.342380201e-01 4.44 -1.493011770e-01 -2.826147739e-01 -6.899631097e-01 4.46 -1.203061988e-01 -2.248831794e-01 -5.674286646e-01 4.48 -6.027636874e-02 -1.102787411e-01 -3.019116091e-01 4.50 -2.570386074e-23 -1.217493340e-22 -1.081861745e-22 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 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