# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Sun-Y-Mendelev-M-I-Zhang-F-et-al--Fe-Ni # implementation = 2024--Sun-Y--Fe-Ni--LAMMPS--ipr1 # composition = Fe3Ni # 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 2024-03-01 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 6.496281765e+04 nan nan 0.96 5.907099210e+04 nan nan 0.98 5.365306777e+04 nan nan 1.00 4.866274690e+04 nan nan 1.02 4.405885339e+04 nan nan 1.04 3.980482463e+04 6.102737128e+04 nan 1.06 3.586837900e+04 5.590062358e+04 6.363041334e+04 1.08 3.222073957e+04 5.114859316e+04 5.845378767e+04 1.10 2.883615309e+04 4.673792434e+04 5.364873345e+04 1.12 2.569153340e+04 4.263878929e+04 4.918266534e+04 1.14 2.276618538e+04 3.882444345e+04 4.502639213e+04 1.16 2.004153961e+04 3.527083868e+04 4.115376677e+04 1.18 1.750088433e+04 3.195630333e+04 3.754130092e+04 1.20 1.512912824e+04 2.886128166e+04 3.416780476e+04 1.22 1.291263187e+04 2.596811717e+04 3.101409852e+04 1.24 1.083907387e+04 2.326082831e+04 2.806276941e+04 1.26 8.897268171e+03 2.072490992e+04 2.529799629e+04 1.28 7.076955633e+03 1.834717900e+04 2.270539009e+04 1.30 5.368835924e+03 1.611559876e+04 2.027183747e+04 1.32 3.865715056e+03 1.401920848e+04 1.798540043e+04 1.34 2.770282961e+03 1.204798159e+04 1.583522235e+04 1.36 1.981734002e+03 1.019274139e+04 1.381142058e+04 1.38 1.415246352e+03 8.445142286e+03 1.190496472e+04 1.40 1.008940792e+03 6.797581348e+03 1.010759506e+04 1.42 7.179843735e+02 5.243113599e+03 8.411731866e+03 1.44 5.100274521e+02 3.874345134e+03 6.810399256e+03 1.46 3.617177378e+02 2.854229256e+03 5.297181992e+03 1.48 2.561984788e+02 2.099470420e+03 3.949917033e+03 1.50 1.813165612e+02 1.541897931e+03 2.934662454e+03 1.52 1.283317027e+02 1.130646703e+03 2.177157435e+03 1.54 9.095547909e+01 8.277453288e+02 1.612790021e+03 1.56 6.465938980e+01 6.049957261e+02 1.193006313e+03 1.58 4.620005947e+01 4.414901184e+02 8.811557192e+02 1.60 3.325785741e+01 3.217227099e+02 6.498234619e+02 1.62 2.417876364e+01 2.341974597e+02 4.785103189e+02 1.64 1.778778172e+01 1.703948119e+02 3.518915331e+02 1.66 1.324808711e+01 1.240011094e+02 2.585115770e+02 1.68 9.968434232e+00 9.034335485e+01 1.898070247e+02 1.70 7.540230502e+00 6.597631754e+01 1.393759742e+02 1.72 5.689486918e+00 4.837117575e+01 1.024437394e+02 1.74 4.235448407e+00 3.567156144e+01 7.545464310e+01 1.76 3.060265145e+00 2.651093396e+01 5.576202182e+01 1.78 2.088056301e+00 1.988352351e+01 4.140194921e+01 1.80 1.264625796e+00 1.505423045e+01 3.092432178e+01 1.82 5.503804022e-01 1.149306918e+01 2.326361550e+01 1.84 -8.167198948e-02 8.822209815e+00 1.763991412e+01 1.86 -6.488949268e-01 6.774757613e+00 1.348131757e+01 1.88 -1.161368812e+00 5.165172967e+00 1.036991402e+01 1.90 -1.623558647e+00 3.865640027e+00 8.003438275e+00 1.92 -2.035733824e+00 2.788699554e+00 6.164102299e+00 1.94 -2.395842750e+00 1.875666485e+00 4.697327066e+00 1.96 -2.702696228e+00 1.086194263e+00 3.497563012e+00 1.98 -2.958808152e+00 3.931187871e-01 2.495324375e+00 2.00 -3.169303387e+00 -2.215093132e-01 1.644539349e+00 2.02 -3.341463820e+00 -7.708309893e-01 9.116322137e-01 2.04 -3.483861787e+00 -1.264667369e+00 2.707406824e-01 2.06 -3.604487381e+00 -1.708361851e+00 -2.970663677e-01 2.08 -3.710090755e+00 -2.103289437e+00 -8.055752315e-01 2.10 -3.806081361e+00 -2.448017582e+00 -1.264809126e+00 2.12 -3.895549700e+00 -2.740990006e+00 -1.681973358e+00 2.14 -3.979018954e+00 -2.983613681e+00 -2.062161433e+00 2.16 -4.054663256e+00 -3.180744270e+00 -2.408319556e+00 2.18 -4.118945067e+00 -3.338733383e+00 -2.721610161e+00 2.20 -4.168976695e+00 -3.464633508e+00 -3.003055345e+00 2.22 -4.203758560e+00 -3.565573225e+00 -3.253101156e+00 2.24 -4.223580052e+00 -3.648134753e+00 -3.471236196e+00 2.26 -4.229425063e+00 -3.717761503e+00 -3.656542601e+00 2.28 -4.222470269e+00 -3.778140874e+00 -3.809441797e+00 2.30 -4.204024483e+00 -3.831051215e+00 -3.932968445e+00 2.32 -4.175544408e+00 -3.876860463e+00 -4.030683397e+00 2.34 -4.138618337e+00 -3.915598811e+00 -4.105596090e+00 2.36 -4.094901465e+00 -3.947539523e+00 -4.159916813e+00 2.38 -4.046014159e+00 -3.972774559e+00 -4.195070038e+00 2.40 -3.993469201e+00 -3.991859209e+00 -4.211747975e+00 2.42 -3.938620468e+00 -4.006015645e+00 -4.210115335e+00 2.44 -3.883041257e+00 -4.016449527e+00 -4.191041810e+00 2.46 -3.828670569e+00 -4.024268759e+00 -4.157060325e+00 2.48 -3.777362160e+00 -4.030243121e+00 -4.112098964e+00 2.50 -3.730463722e+00 -4.034559982e+00 -4.060596235e+00 2.52 -3.688509644e+00 -4.036569342e+00 -4.006843006e+00 2.54 -3.651124270e+00 -4.035198730e+00 -3.954623371e+00 2.56 -3.617184659e+00 -4.030003619e+00 -3.906984157e+00 2.58 -3.585109111e+00 -4.021015280e+00 -3.866100179e+00 2.60 -3.553561352e+00 -4.008508840e+00 -3.833160906e+00 2.62 -3.522333810e+00 -3.993005982e+00 -3.808346915e+00 2.64 -3.492049260e+00 -3.975109005e+00 -3.790918579e+00 2.66 -3.463590182e+00 -3.955269771e+00 -3.779435140e+00 2.68 -3.437726284e+00 -3.933773721e+00 -3.772195012e+00 2.70 -3.415060067e+00 -3.910767813e+00 -3.767875352e+00 2.72 -3.395974103e+00 -3.886306429e+00 -3.765682742e+00 2.74 -3.380456666e+00 -3.860404997e+00 -3.764807781e+00 2.76 -3.368133578e+00 -3.833089414e+00 -3.764294687e+00 2.78 -3.358356632e+00 -3.804431406e+00 -3.762965196e+00 2.80 -3.350298566e+00 -3.774562006e+00 -3.759573565e+00 2.82 -3.343047698e+00 -3.743661602e+00 -3.753554576e+00 2.84 -3.335685969e+00 -3.711966758e+00 -3.745065319e+00 2.86 -3.327350551e+00 -3.679771404e+00 -3.734692555e+00 2.88 -3.317279583e+00 -3.647377282e+00 -3.723166235e+00 2.90 -3.304843004e+00 -3.615025566e+00 -3.711129775e+00 2.92 -3.289561061e+00 -3.582819486e+00 -3.698976059e+00 2.94 -3.271115394e+00 -3.550646397e+00 -3.686755843e+00 2.96 -3.249360095e+00 -3.518163073e+00 -3.674167937e+00 2.98 -3.224342569e+00 -3.485242227e+00 -3.660642823e+00 3.00 -3.196346494e+00 -3.452263521e+00 -3.645534307e+00 3.02 -3.165954888e+00 -3.419942546e+00 -3.628403024e+00 3.04 -3.133960581e+00 -3.389048393e+00 -3.609032118e+00 3.06 -3.101167508e+00 -3.360114005e+00 -3.587245231e+00 3.08 -3.068287916e+00 -3.333335886e+00 -3.562918143e+00 3.10 -3.035859251e+00 -3.308581964e+00 -3.536010643e+00 3.12 -3.004178396e+00 -3.285505027e+00 -3.506590868e+00 3.14 -2.973265012e+00 -3.263773210e+00 -3.474850163e+00 3.16 -2.942867091e+00 -3.243302434e+00 -3.441107178e+00 3.18 -2.912523311e+00 -3.224028855e+00 -3.405800551e+00 3.20 -2.881698177e+00 -3.205740399e+00 -3.369470194e+00 3.22 -2.850002475e+00 -3.188105219e+00 -3.332727856e+00 3.24 -2.817314607e+00 -3.170711111e+00 -3.296218268e+00 3.26 -2.783576413e+00 -3.153106151e+00 -3.260572858e+00 3.28 -2.748734350e+00 -3.134837925e+00 -3.226358652e+00 3.30 -2.712752591e+00 -3.115489169e+00 -3.194025648e+00 3.32 -2.675626839e+00 -3.094707992e+00 -3.163856597e+00 3.34 -2.637397424e+00 -3.072231310e+00 -3.135923767e+00 3.36 -2.598143946e+00 -3.047900494e+00 -3.110057945e+00 3.38 -2.557948900e+00 -3.021668669e+00 -3.085835561e+00 3.40 -2.516887698e+00 -2.993599479e+00 -3.062590587e+00 3.42 -2.475030799e+00 -2.963857579e+00 -3.039494737e+00 3.44 -2.432447995e+00 -2.932691482e+00 -3.015804880e+00 3.46 -2.389215172e+00 -2.900409830e+00 -2.991033030e+00 3.48 -2.345423437e+00 -2.867352555e+00 -2.965068353e+00 3.50 -2.301178757e+00 -2.833858784e+00 -2.938134637e+00 3.52 -2.256588862e+00 -2.800233798e+00 -2.910524068e+00 3.54 -2.211759835e+00 -2.766717700e+00 -2.882521615e+00 3.56 -2.166795029e+00 -2.733458920e+00 -2.854382278e+00 3.58 -2.121793920e+00 -2.700496036e+00 -2.826315627e+00 3.60 -2.076850896e+00 -2.667751836e+00 -2.798476521e+00 3.62 -2.032053982e+00 -2.635043946e+00 -2.770961057e+00 3.64 -1.987483508e+00 -2.602116733e+00 -2.743806791e+00 3.66 -1.943210728e+00 -2.568699649e+00 -2.716996405e+00 3.68 -1.899296372e+00 -2.534597435e+00 -2.690464013e+00 3.70 -1.855789167e+00 -2.499777480e+00 -2.664103381e+00 3.72 -1.812724305e+00 -2.464288165e+00 -2.637777408e+00 3.74 -1.770121873e+00 -2.428183480e+00 -2.611328263e+00 3.76 -1.727985253e+00 -2.391519824e+00 -2.584587641e+00 3.78 -1.686299492e+00 -2.354355782e+00 -2.557386686e+00 3.80 -1.645029647e+00 -2.316751832e+00 -2.529565155e+00 3.82 -1.604119117e+00 -2.278769977e+00 -2.500979506e+00 3.84 -1.563487965e+00 -2.240473286e+00 -2.471509616e+00 3.86 -1.523031234e+00 -2.201925357e+00 -2.441063938e+00 3.88 -1.482617266e+00 -2.163189678e+00 -2.409582928e+00 3.90 -1.442086042e+00 -2.124328895e+00 -2.377040689e+00 3.92 -1.401247526e+00 -2.085403976e+00 -2.343444786e+00 3.94 -1.359891722e+00 -2.046473261e+00 -2.308834308e+00 3.96 -1.317894043e+00 -2.007591404e+00 -2.273276267e+00 3.98 -1.275284875e+00 -1.968808196e+00 -2.236860525e+00 4.00 -1.232214695e+00 -1.930167258e+00 -2.199693486e+00 4.02 -1.188916736e+00 -1.891704607e+00 -2.161890857e+00 4.04 -1.145675768e+00 -1.853447091e+00 -2.123569855e+00 4.06 -1.102802381e+00 -1.815410678e+00 -2.084841288e+00 4.08 -1.060612165e+00 -1.777598601e+00 -2.045802018e+00 4.10 -1.019409299e+00 -1.739999350e+00 -2.006528363e+00 4.12 -9.794739814e-01 -1.702584517e+00 -1.967071065e+00 4.14 -9.410531381e-01 -1.665306459e+00 -1.927452539e+00 4.16 -9.043540785e-01 -1.628095822e+00 -1.887667122e+00 4.18 -8.695405288e-01 -1.590865081e+00 -1.847685188e+00 4.20 -8.367306241e-01 -1.553548408e+00 -1.807461982e+00 4.22 -8.059965025e-01 -1.516123587e+00 -1.766952147e+00 4.24 -7.773651078e-01 -1.478603013e+00 -1.726130942e+00 4.26 -7.508198294e-01 -1.441024481e+00 -1.685020999e+00 4.28 -7.263026634e-01 -1.403443475e+00 -1.643688151e+00 4.30 -7.037166130e-01 -1.365926806e+00 -1.602207420e+00 4.32 -6.829259979e-01 -1.328547471e+00 -1.560657361e+00 4.34 -6.637520372e-01 -1.291380588e+00 -1.519119670e+00 4.36 -6.459815090e-01 -1.254500271e+00 -1.477678733e+00 4.38 -6.293819032e-01 -1.217977344e+00 -1.436421108e+00 4.40 -6.137134434e-01 -1.181877721e+00 -1.395434943e+00 4.42 -5.987396748e-01 -1.146261441e+00 -1.354809321e+00 4.44 -5.842391420e-01 -1.111182113e+00 -1.314633534e+00 4.46 -5.700087896e-01 -1.076686821e+00 -1.274996282e+00 4.48 -5.558749115e-01 -1.042816287e+00 -1.235984799e+00 4.50 -5.416909692e-01 -1.009605252e+00 -1.197683877e+00 4.52 -5.273472521e-01 -9.770829849e-01 -1.160174856e+00 4.54 -5.127620253e-01 -9.452738553e-01 -1.123534454e+00 4.56 -4.978942167e-01 -9.141978970e-01 -1.087833589e+00 4.58 -4.826863006e-01 -8.838713030e-01 -1.053136062e+00 4.60 -4.671391419e-01 -8.543067939e-01 -1.019497130e+00 4.62 -4.514210797e-01 -8.255138182e-01 -9.869620444e-01 4.64 -4.356919831e-01 -7.974985103e-01 -9.555644412e-01 4.66 -4.201353385e-01 -7.702634136e-01 -9.253246402e-01 4.68 -4.044629744e-01 -7.438070071e-01 -8.962478461e-01 4.70 -3.883843746e-01 -7.181228579e-01 -8.683222381e-01 4.72 -3.720292398e-01 -6.931983352e-01 -8.415169450e-01 4.74 -3.555597466e-01 -6.690132564e-01 -8.157799039e-01 4.76 -3.391243605e-01 -6.455380505e-01 -7.910356089e-01 4.78 -3.229583384e-01 -6.227316322e-01 -7.671828531e-01 4.80 -3.073046628e-01 -6.005388167e-01 -7.440921665e-01 4.82 -2.918920537e-01 -5.788904290e-01 -7.216068920e-01 4.84 -2.764985459e-01 -5.577284687e-01 -6.995832909e-01 4.86 -2.609866116e-01 -5.370274008e-01 -6.779255345e-01 4.88 -2.452919825e-01 -5.167896575e-01 -6.565768994e-01 4.90 -2.294190324e-01 -4.970329908e-01 -6.355130781e-01 4.92 -2.134405705e-01 -4.777918392e-01 -6.147303428e-01 4.94 -1.974639571e-01 -4.591030032e-01 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