# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Al # implementation = 2020--Farkas-D--Fe-Ni-Cr-Co-Al--LAMMPS--ipr1 # composition = Al3Fe # 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 -3.407547623e+02 nan nan 0.92 -3.184365972e+02 nan nan 0.94 -2.987656079e+02 nan nan 0.96 -2.810149673e+02 nan nan 0.98 -2.644460826e+02 nan nan 1.00 -2.487195257e+02 nan nan 1.02 -2.335485892e+02 -3.048172146e+02 -3.323919309e+02 1.04 -2.189404915e+02 -2.879034549e+02 -3.123162995e+02 1.06 -2.050170868e+02 -2.718630581e+02 -2.937541994e+02 1.08 -1.919328471e+02 -2.565963049e+02 -2.761963585e+02 1.10 -1.797346043e+02 -2.420149051e+02 -2.595571159e+02 1.12 -1.685946518e+02 -2.281515653e+02 -2.439533522e+02 1.14 -1.585991560e+02 -2.150469346e+02 -2.295641904e+02 1.16 -1.494852980e+02 -2.025800345e+02 -2.165443342e+02 1.18 -1.410099287e+02 -1.907762506e+02 -2.048457847e+02 1.20 -1.330242830e+02 -1.797907741e+02 -1.943594569e+02 1.22 -1.254716062e+02 -1.696423929e+02 -1.848810940e+02 1.24 -1.183909381e+02 -1.603210729e+02 -1.762017241e+02 1.26 -1.118177497e+02 -1.519843277e+02 -1.681037716e+02 1.28 -1.056872762e+02 -1.447110306e+02 -1.604504686e+02 1.30 -9.985209137e+01 -1.382813502e+02 -1.532369098e+02 1.32 -9.422474157e+01 -1.323078807e+02 -1.463796902e+02 1.34 -8.883592621e+01 -1.265111645e+02 -1.397595687e+02 1.36 -8.370580079e+01 -1.208041285e+02 -1.334021933e+02 1.38 -7.881255804e+01 -1.151494841e+02 -1.273300930e+02 1.40 -7.410982062e+01 -1.094761610e+02 -1.214436149e+02 1.42 -6.956529600e+01 -1.036930658e+02 -1.156651596e+02 1.44 -6.516515867e+01 -9.775696287e+01 -1.099990646e+02 1.46 -6.088578140e+01 -9.166855918e+01 -1.044521113e+02 1.48 -5.667227463e+01 -8.552048807e+01 -9.899944970e+01 1.50 -5.246031342e+01 -7.950105057e+01 -9.357612458e+01 1.52 -4.822977481e+01 -7.376285202e+01 -8.812180916e+01 1.54 -4.401418301e+01 -6.834890029e+01 -8.264704238e+01 1.56 -3.987587300e+01 -6.323279915e+01 -7.723034676e+01 1.58 -3.588697595e+01 -5.839450325e+01 -7.195574633e+01 1.60 -3.210967687e+01 -5.383528540e+01 -6.686945262e+01 1.62 -2.858005949e+01 -4.955852735e+01 -6.195597831e+01 1.64 -2.533635468e+01 -4.560342223e+01 -5.716320554e+01 1.66 -2.241738862e+01 -4.201798090e+01 -5.247412247e+01 1.68 -1.983786021e+01 -3.881746160e+01 -4.792556865e+01 1.70 -1.757371316e+01 -3.598271011e+01 -4.360404249e+01 1.72 -1.557346832e+01 -3.346627342e+01 -3.960983691e+01 1.74 -1.379178512e+01 -3.120368826e+01 -3.602039906e+01 1.76 -1.219396587e+01 -2.913930183e+01 -3.286318263e+01 1.78 -1.074961711e+01 -2.722066128e+01 -3.008589175e+01 1.80 -9.434591864e+00 -2.539860669e+01 -2.760995361e+01 1.82 -8.233912294e+00 -2.362808425e+01 -2.537376045e+01 1.84 -7.139094504e+00 -2.187797121e+01 -2.334247946e+01 1.86 -6.144433923e+00 -2.014860828e+01 -2.150169088e+01 1.88 -5.332790277e+00 -1.846272556e+01 -1.984424791e+01 1.90 -4.740551176e+00 -1.684910328e+01 -1.836348588e+01 1.92 -4.316344150e+00 -1.533512160e+01 -1.705858653e+01 1.94 -4.010078891e+00 -1.393524935e+01 -1.592245349e+01 1.96 -3.774982822e+00 -1.264340846e+01 -1.493341498e+01 1.98 -3.579340417e+00 -1.143785629e+01 -1.406128086e+01 2.00 -3.430601066e+00 -1.029093926e+01 -1.326941552e+01 2.02 -3.318519473e+00 -9.185946503e+00 -1.251971336e+01 2.04 -3.233982796e+00 -8.117400285e+00 -1.177571271e+01 2.06 -3.172030096e+00 -7.084012889e+00 -1.101562084e+01 2.08 -3.129255640e+00 -6.083387091e+00 -1.023027271e+01 2.10 -3.102741994e+00 -5.177649222e+00 -9.422046974e+00 2.12 -3.090146240e+00 -4.430672489e+00 -8.601362178e+00 2.14 -3.089202477e+00 -3.829793254e+00 -7.781281649e+00 2.16 -3.097913267e+00 -3.366787407e+00 -6.972183249e+00 2.18 -3.115077550e+00 -3.030114834e+00 -6.191476030e+00 2.20 -3.140656093e+00 -2.802372353e+00 -5.465249584e+00 2.22 -3.175084802e+00 -2.666340748e+00 -4.859293601e+00 2.24 -3.218656119e+00 -2.605347050e+00 -4.374248936e+00 2.26 -3.270602626e+00 -2.601768918e+00 -3.991744753e+00 2.28 -3.329509224e+00 -2.639594139e+00 -3.696219162e+00 2.30 -3.393400244e+00 -2.705430301e+00 -3.473953299e+00 2.32 -3.458378423e+00 -2.788188263e+00 -3.313395229e+00 2.34 -3.519678975e+00 -2.879276198e+00 -3.204803263e+00 2.36 -3.572603923e+00 -2.972305410e+00 -3.139000806e+00 2.38 -3.613896757e+00 -3.062666492e+00 -3.107131162e+00 2.40 -3.642211316e+00 -3.147188828e+00 -3.100640387e+00 2.42 -3.658434240e+00 -3.224056762e+00 -3.111926698e+00 2.44 -3.665054922e+00 -3.292844161e+00 -3.135487842e+00 2.46 -3.664266076e+00 -3.353537506e+00 -3.167461829e+00 2.48 -3.657087341e+00 -3.406511833e+00 -3.205273123e+00 2.50 -3.644186977e+00 -3.452452577e+00 -3.247024875e+00 2.52 -3.625855871e+00 -3.492004630e+00 -3.291065380e+00 2.54 -3.601787538e+00 -3.525681912e+00 -3.335687276e+00 2.56 -3.571363316e+00 -3.554096460e+00 -3.379271874e+00 2.58 -3.533952949e+00 -3.577621642e+00 -3.420729105e+00 2.60 -3.489056285e+00 -3.596445045e+00 -3.460144742e+00 2.62 -3.437655951e+00 -3.610766503e+00 -3.497812417e+00 2.64 -3.381170381e+00 -3.620745027e+00 -3.533941029e+00 2.66 -3.320936966e+00 -3.626671968e+00 -3.567586826e+00 2.68 -3.258409880e+00 -3.628907278e+00 -3.597020654e+00 2.70 -3.194936706e+00 -3.627788655e+00 -3.620671507e+00 2.72 -3.131674522e+00 -3.623852649e+00 -3.637354944e+00 2.74 -3.069602129e+00 -3.617656749e+00 -3.646678506e+00 2.76 -3.009526189e+00 -3.609337581e+00 -3.648931254e+00 2.78 -2.952140999e+00 -3.598926993e+00 -3.645025776e+00 2.80 -2.897992002e+00 -3.586198514e+00 -3.636018144e+00 2.82 -2.847230495e+00 -3.570611709e+00 -3.622648542e+00 2.84 -2.799738926e+00 -3.551194324e+00 -3.605054958e+00 2.86 -2.755289424e+00 -3.527030977e+00 -3.583627367e+00 2.88 -2.713555281e+00 -3.497486651e+00 -3.558772677e+00 2.90 -2.674033976e+00 -3.462270721e+00 -3.530855276e+00 2.92 -2.636147781e+00 -3.421194993e+00 -3.500197429e+00 2.94 -2.599408887e+00 -3.374840827e+00 -3.467273419e+00 2.96 -2.563448230e+00 -3.324205769e+00 -3.432656469e+00 2.98 -2.528026589e+00 -3.270172122e+00 -3.396931657e+00 3.00 -2.493058214e+00 -3.213454461e+00 -3.360645706e+00 3.02 -2.458623790e+00 -3.154615498e+00 -3.324214160e+00 3.04 -2.424944881e+00 -3.094127303e+00 -3.287652904e+00 3.06 -2.392314163e+00 -3.032608400e+00 -3.250797278e+00 3.08 -2.361020357e+00 -2.970802127e+00 -3.213273696e+00 3.10 -2.331216682e+00 -2.909352297e+00 -3.174516771e+00 3.12 -2.302471339e+00 -2.848884469e+00 -3.133967268e+00 3.14 -2.272732236e+00 -2.790025328e+00 -3.091225244e+00 3.16 -2.239754602e+00 -2.733400340e+00 -3.046185039e+00 3.18 -2.201382442e+00 -2.679627753e+00 -2.999136991e+00 3.20 -2.155451541e+00 -2.629303722e+00 -2.950744077e+00 3.22 -2.099976615e+00 -2.582815695e+00 -2.901741214e+00 3.24 -2.033020142e+00 -2.540290226e+00 -2.852728408e+00 3.26 -1.952633303e+00 -2.501695829e+00 -2.804197793e+00 3.28 -1.856782517e+00 -2.466844520e+00 -2.756483127e+00 3.30 -1.743396809e+00 -2.435390894e+00 -2.709736036e+00 3.32 -1.610468712e+00 -2.406872844e+00 -2.663946862e+00 3.34 -1.456161960e+00 -2.380775306e+00 -2.619023298e+00 3.36 -1.279390763e+00 -2.355381890e+00 -2.574846015e+00 3.38 -1.083674350e+00 -2.327616283e+00 -2.531408242e+00 3.40 -8.749396596e-01 -2.295279578e+00 -2.488869261e+00 3.42 -6.591515521e-01 -2.256845278e+00 -2.447405469e+00 3.44 -4.421956637e-01 -2.211081320e+00 -2.407200728e+00 3.46 -2.297807405e-01 -2.156641332e+00 -2.368449129e+00 3.48 -2.734020437e-02 -2.091913001e+00 -2.331358265e+00 3.50 1.600992397e-01 -2.015113684e+00 -2.296152603e+00 3.52 3.281002760e-01 -1.924369060e+00 -2.262841651e+00 3.54 4.727587344e-01 -1.817967623e+00 -2.230552742e+00 3.56 5.907643906e-01 -1.694464887e+00 -2.198046996e+00 3.58 6.794624087e-01 -1.552713018e+00 -2.163870201e+00 3.60 7.368934264e-01 -1.393127406e+00 -2.126273433e+00 3.62 7.618226741e-01 -1.220121287e+00 -2.083269288e+00 3.64 7.537592596e-01 -1.038667570e+00 -2.032673704e+00 3.66 7.129632783e-01 -8.534568180e-01 -1.972125140e+00 3.68 6.404401845e-01 -6.688390217e-01 -1.899122229e+00 3.70 5.379234841e-01 -4.887598965e-01 -1.811071749e+00 3.72 4.078460197e-01 -3.165530916e-01 -1.705374002e+00 3.74 2.533017309e-01 -1.549384931e-01 -1.579579506e+00 3.76 7.799162510e-02 -6.199090255e-03 -1.431570450e+00 3.78 -1.138278836e-01 1.277868024e-01 -1.261352924e+00 3.80 -3.029152752e-01 2.455234228e-01 -1.074766694e+00 3.82 -2.186847794e-01 3.458751598e-01 -8.787802148e-01 3.84 4.940582181e-01 4.280441572e-01 -6.799503651e-01 3.86 2.006100137e+00 4.915487479e-01 -4.840726859e-01 3.88 4.344775743e+00 5.362058225e-01 -2.959696277e-01 3.90 7.436325745e+00 5.621079885e-01 -1.194567312e-01 3.92 1.114058603e+01 5.695996542e-01 4.253516317e-02 3.94 1.527878485e+01 5.592544848e-01 1.877544774e-01 3.96 1.965554981e+01 5.318521133e-01 3.143957278e-01 3.98 2.407566740e+01 4.883576790e-01 4.209274526e-01 4.00 2.835659436e+01 4.299009936e-01 5.060071900e-01 4.02 3.233705444e+01 3.577552805e-01 5.684767356e-01 4.04 3.588266955e+01 2.733146129e-01 6.074112822e-01 4.06 3.888899468e+01 1.780775887e-01 6.222044119e-01 4.08 4.128231932e+01 7.310977129e-02 6.126528959e-01 4.10 4.301898158e+01 -4.204867625e-02 5.790213504e-01 4.12 4.408338337e+01 -1.669873307e-01 5.220664841e-01 4.14 4.448503802e+01 -2.992300720e-01 4.429624241e-01 4.16 4.425513224e+01 -3.725405434e-01 3.432787260e-01 4.18 4.344269921e+01 -2.519575283e-01 2.249764802e-01 4.20 4.211058725e+01 1.497679443e-01 9.038252423e-02 4.22 4.033149600e+01 8.707105628e-01 -5.783361739e-02 4.24 3.818412926e+01 1.908493083e+00 -2.164212592e-01 4.26 3.574978271e+01 3.228536049e+00 -2.790201922e-01 4.28 3.310918349e+01 4.773818423e+00 4.279734044e-02 4.30 3.033989410e+01 6.481075795e+00 9.361866760e-01 4.32 2.751405455e+01 8.286798018e+00 2.477720917e+00 4.34 2.469663010e+01 1.013061211e+01 4.664088537e+00 4.36 2.194426357e+01 1.195337924e+01 7.434274821e+00 4.38 1.930449273e+01 1.369670921e+01 1.068800311e+01 4.40 1.681532954e+01 1.530826871e+01 1.430090146e+01 4.42 1.450541998e+01 1.674261069e+01 1.813684680e+01 4.44 1.239433937e+01 1.796242859e+01 2.205767040e+01 4.46 1.049332223e+01 1.894024864e+01 2.593077631e+01 4.48 8.805950538e+00 1.965856398e+01 2.963463719e+01 4.50 7.323341122e+00 2.010977333e+01 3.306280309e+01 4.52 6.027053557e+00 2.029580059e+01 3.612638028e+01 4.54 4.899751116e+00 2.022747477e+01 3.875546276e+01 4.56 3.925758730e+00 1.992359188e+01 4.089943342e+01 4.58 3.090832452e+00 1.940973315e+01 4.252661008e+01 4.60 2.382008350e+00 1.871669450e+01 4.362303686e+01 4.62 1.787393952e+00 1.787875623e+01 4.419101566e+01 4.64 1.295934959e+00 1.693168677e+01 4.424719419e+01 4.66 8.972347577e-01 1.591068726e+01 4.382046859e+01 4.68 5.813177144e-01 1.484836328e+01 4.294977026e+01 4.70 3.384650513e-01 1.377307802e+01 4.168187041e+01 4.72 1.590758852e-01 1.270772719e+01 4.006905991e+01 4.74 3.355244642e-02 1.166929238e+01 3.816714541e+01 4.76 -4.768148640e-02 1.066905999e+01 3.603355871e+01 4.78 -9.390270456e-02 9.713439889e+00 3.372546040e+01 4.80 -1.138100836e-01 8.805198284e+00 3.129829247e+01 4.82 -1.152152771e-01 7.944810091e+00 2.880446472e+01 4.84 -1.047689079e-01 7.131704109e+00 2.629231361e+01 4.86 -8.778532344e-02 6.365176978e+00 2.380527756e+01 4.88 -6.820704528e-02 5.644911785e+00 2.138128692e+01 4.90 -4.871280385e-02 4.971143648e+00 1.905243310e+01 4.92 -3.092861617e-02 4.344578251e+00 1.684482989e+01 4.94 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