# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-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 2023-06-29 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 7.165252763e+02 nan nan 0.92 6.445068027e+02 nan nan 0.94 5.804021377e+02 nan nan 0.96 5.232002777e+02 nan nan 0.98 4.720359913e+02 nan nan 1.00 4.262222880e+02 6.554066355e+02 7.427060679e+02 1.02 3.850592156e+02 5.962577598e+02 6.765483222e+02 1.04 3.480061226e+02 5.426632918e+02 6.165110650e+02 1.06 3.146604657e+02 4.941124227e+02 5.618927441e+02 1.08 2.846153764e+02 4.500659551e+02 5.122206499e+02 1.10 2.574408522e+02 4.100098301e+02 4.670849937e+02 1.12 2.328981001e+02 3.733316385e+02 4.261113829e+02 1.14 2.105592338e+02 3.397392180e+02 3.889428518e+02 1.16 1.899224138e+02 3.089491799e+02 3.552369602e+02 1.18 1.709098941e+02 2.807448820e+02 3.245803418e+02 1.20 1.533769775e+02 2.550751500e+02 2.966601886e+02 1.22 1.372116174e+02 2.318032444e+02 2.712262013e+02 1.24 1.225049877e+02 2.105713625e+02 2.480377597e+02 1.26 1.092065954e+02 1.911515456e+02 2.268365925e+02 1.28 9.694459366e+01 1.732223034e+02 2.071291895e+02 1.30 8.568758575e+01 1.566261490e+02 1.886871242e+02 1.32 7.544816825e+01 1.413303889e+02 1.714864921e+02 1.34 6.623415962e+01 1.272358476e+02 1.554341754e+02 1.36 5.803569680e+01 1.142742356e+02 1.404987233e+02 1.38 5.077344632e+01 1.024636671e+02 1.267936794e+02 1.40 4.434833111e+01 9.180399781e+01 1.143804637e+02 1.42 3.867568229e+01 8.206169585e+01 1.029492863e+02 1.44 3.368669235e+01 7.312673614e+01 9.233555869e+01 1.46 2.931866770e+01 6.497384762e+01 8.251663178e+01 1.48 2.551020927e+01 5.757852612e+01 7.348944701e+01 1.50 2.220138152e+01 5.091738530e+01 6.525901663e+01 1.52 1.933433068e+01 4.496116186e+01 5.782744132e+01 1.54 1.685104656e+01 3.965359081e+01 5.115489333e+01 1.56 1.469647835e+01 3.493118800e+01 4.518748535e+01 1.58 1.281857840e+01 3.073267603e+01 3.987019385e+01 1.60 1.116407126e+01 2.700939605e+01 3.514464597e+01 1.62 9.666978729e+00 2.371681196e+01 3.095512661e+01 1.64 8.292581819e+00 2.081282506e+01 2.724893708e+01 1.66 7.008978589e+00 1.825734098e+01 2.397787553e+01 1.68 5.807900579e+00 1.601230484e+01 2.109766613e+01 1.70 4.689976416e+00 1.404048820e+01 1.856478063e+01 1.72 3.657996717e+00 1.230678569e+01 1.633733421e+01 1.74 2.714285961e+00 1.077461183e+01 1.437788729e+01 1.76 1.860499599e+00 9.392997040e+00 1.265011727e+01 1.78 1.097058466e+00 8.128747488e+00 1.111730431e+01 1.80 4.262476038e-01 6.958881254e+00 9.738989026e+00 1.82 -1.542577961e-01 5.865776885e+00 8.470288501e+00 1.84 -6.544126604e-01 4.845590444e+00 7.298046053e+00 1.86 -1.084890994e+00 3.897997997e+00 6.216050893e+00 1.88 -1.456862229e+00 3.021606668e+00 5.219153569e+00 1.90 -1.781684454e+00 2.214369805e+00 4.301945344e+00 1.92 -2.068496841e+00 1.474372397e+00 3.459254222e+00 1.94 -2.325908084e+00 8.014946279e-01 2.687699144e+00 1.96 -2.562372138e+00 1.956261811e-01 1.985060766e+00 1.98 -2.785315531e+00 -3.448240479e-01 1.349566303e+00 2.00 -2.995558289e+00 -8.218259703e-01 7.795289424e-01 2.02 -3.193199899e+00 -1.244983155e+00 2.618114598e-01 2.04 -3.377836021e+00 -1.624064967e+00 -2.173197635e-01 2.06 -3.546299605e+00 -1.960717691e+00 -6.596652909e-01 2.08 -3.696225454e+00 -2.257874589e+00 -1.066810175e+00 2.10 -3.825515264e+00 -2.518520425e+00 -1.440265622e+00 2.12 -3.932609186e+00 -2.746324648e+00 -1.781392553e+00 2.14 -4.018875869e+00 -2.945569611e+00 -2.091445446e+00 2.16 -4.085782782e+00 -3.120541806e+00 -2.372533762e+00 2.18 -4.134595301e+00 -3.275468744e+00 -2.627909046e+00 2.20 -4.166846875e+00 -3.414069838e+00 -2.860966640e+00 2.22 -4.184276830e+00 -3.539200825e+00 -3.074508106e+00 2.24 -4.189726395e+00 -3.651790915e+00 -3.268871586e+00 2.26 -4.186021064e+00 -3.752333575e+00 -3.443915551e+00 2.28 -4.174247081e+00 -3.840965669e+00 -3.599783393e+00 2.30 -4.155152239e+00 -3.917916617e+00 -3.736683604e+00 2.32 -4.129297070e+00 -3.983454129e+00 -3.854610326e+00 2.34 -4.096897700e+00 -4.037032097e+00 -3.953045431e+00 2.36 -4.058105652e+00 -4.078019933e+00 -4.031497173e+00 2.38 -4.013093215e+00 -4.106785453e+00 -4.090705613e+00 2.40 -3.962045816e+00 -4.124767224e+00 -4.133121420e+00 2.42 -3.904985379e+00 -4.133157017e+00 -4.161007314e+00 2.44 -3.841886948e+00 -4.132943834e+00 -4.176523548e+00 2.46 -3.772744735e+00 -4.125028848e+00 -4.181861611e+00 2.48 -3.698675321e+00 -4.110329478e+00 -4.178904965e+00 2.50 -3.620842860e+00 -4.089832407e+00 -4.169496501e+00 2.52 -3.539971085e+00 -4.064426740e+00 -4.155298234e+00 2.54 -3.456721565e+00 -4.034564943e+00 -4.137235174e+00 2.56 -3.371809075e+00 -4.000596379e+00 -4.116055310e+00 2.58 -3.285958537e+00 -3.962867118e+00 -4.092515557e+00 2.60 -3.199901047e+00 -3.921632055e+00 -4.067380427e+00 2.62 -3.114337583e+00 -3.876976128e+00 -4.041143831e+00 2.64 -3.029830827e+00 -3.828814866e+00 -4.013415302e+00 2.66 -2.946911297e+00 -3.777093706e+00 -3.983789166e+00 2.68 -2.866073252e+00 -3.721842630e+00 -3.951892803e+00 2.70 -2.787811707e+00 -3.663955478e+00 -3.917354083e+00 2.72 -2.712357799e+00 -3.603792700e+00 -3.879833152e+00 2.74 -2.639541603e+00 -3.541655580e+00 -3.839166726e+00 2.76 -2.569160659e+00 -3.477880605e+00 -3.795244391e+00 2.78 -2.500931402e+00 -3.412807096e+00 -3.748489384e+00 2.80 -2.434463647e+00 -3.346783384e+00 -3.699385617e+00 2.82 -2.369592784e+00 -3.280153978e+00 -3.647969339e+00 2.84 -2.306138468e+00 -3.213212584e+00 -3.594199214e+00 2.86 -2.243907169e+00 -3.146242751e+00 -3.538015796e+00 2.88 -2.182766337e+00 -3.079465492e+00 -3.479361265e+00 2.90 -2.122879975e+00 -3.012913994e+00 -3.418187524e+00 2.92 -2.064157479e+00 -2.946607347e+00 -3.354552969e+00 2.94 -2.006463472e+00 -2.880549158e+00 -3.288584582e+00 2.96 -1.949660836e+00 -2.814487051e+00 -3.220408849e+00 2.98 -1.893610692e+00 -2.748331205e+00 -3.150148539e+00 3.00 -1.838172007e+00 -2.682061351e+00 -3.077896319e+00 3.02 -1.783214789e+00 -2.615680558e+00 -3.003757585e+00 3.04 -1.728698073e+00 -2.549294910e+00 -2.927998769e+00 3.06 -1.674773304e+00 -2.483002690e+00 -2.850925692e+00 3.08 -1.621638338e+00 -2.416860949e+00 -2.772843997e+00 3.10 -1.569483685e+00 -2.350915401e+00 -2.694063723e+00 3.12 -1.518496201e+00 -2.285251851e+00 -2.614893377e+00 3.14 -1.468856986e+00 -2.220206973e+00 -2.535637204e+00 3.16 -1.420687893e+00 -2.155906324e+00 -2.456594241e+00 3.18 -1.374047245e+00 -2.092432250e+00 -2.378056471e+00 3.20 -1.328985474e+00 -2.029865537e+00 -2.300302416e+00 3.22 -1.285547368e+00 -1.968294477e+00 -2.223627229e+00 3.24 -1.243771256e+00 -1.907876901e+00 -2.148592058e+00 3.26 -1.203688483e+00 -1.848802554e+00 -2.075565109e+00 3.28 -1.165323252e+00 -1.791263507e+00 -2.004856941e+00 3.30 -1.128690800e+00 -1.735452046e+00 -1.936778262e+00 3.32 -1.093781832e+00 -1.681516246e+00 -1.871576719e+00 3.34 -1.060513893e+00 -1.629432863e+00 -1.809248070e+00 3.36 -1.028777943e+00 -1.579134080e+00 -1.749734416e+00 3.38 -9.984529899e-01 -1.530549631e+00 -1.692982397e+00 3.40 -9.694081097e-01 -1.483606813e+00 -1.638897919e+00 3.42 -9.414973801e-01 -1.438230211e+00 -1.587287441e+00 3.44 -9.145612159e-01 -1.394341295e+00 -1.538071809e+00 3.46 -8.884435813e-01 -1.351858543e+00 -1.491181177e+00 3.48 -8.630176069e-01 -1.310703809e+00 -1.446544985e+00 3.50 -8.381053752e-01 -1.270846723e+00 -1.404092190e+00 3.52 -8.134738188e-01 -1.232266891e+00 -1.363737115e+00 3.54 -7.890755084e-01 -1.194902036e+00 -1.325336702e+00 3.56 -7.649030511e-01 -1.158675724e+00 -1.288733094e+00 3.58 -7.409002308e-01 -1.123506655e+00 -1.253767905e+00 3.60 -7.170055065e-01 -1.089307679e+00 -1.220282172e+00 3.62 -6.932140037e-01 -1.055986534e+00 -1.188116190e+00 3.64 -6.695200098e-01 -1.023443304e+00 -1.157109428e+00 3.66 -6.459234056e-01 -9.915782184e-01 -1.127100954e+00 3.68 -6.223822883e-01 -9.603030067e-01 -1.097928531e+00 3.70 -5.988394227e-01 -9.295312753e-01 -1.069429116e+00 3.72 -5.752412822e-01 -8.991922837e-01 -1.041463841e+00 3.74 -5.515601983e-01 -8.692805095e-01 -1.013991505e+00 3.76 -5.277755383e-01 -8.398067163e-01 -9.869948020e-01 3.78 -5.038870804e-01 -8.107829261e-01 -9.604567765e-01 3.80 -4.799432493e-01 -7.822182939e-01 -9.343598575e-01 3.82 -4.559995166e-01 -7.541102907e-01 -9.086845052e-01 3.84 -4.321107233e-01 -7.265080457e-01 -8.834093863e-01 3.86 -4.083342921e-01 -6.993414772e-01 -8.585148846e-01 3.88 -3.847348529e-01 -6.726572100e-01 -8.340096636e-01 3.90 -3.613795957e-01 -6.463835444e-01 -8.097768009e-01 3.92 -3.383339009e-01 -6.206003979e-01 -7.858527071e-01 3.94 -3.156566393e-01 -5.953344505e-01 -7.620970103e-01 3.96 -2.934228236e-01 -5.705878465e-01 -7.385934905e-01 3.98 -2.716733304e-01 -5.463454028e-01 -7.153940623e-01 4.00 -2.503817805e-01 -5.223997940e-01 -6.925141848e-01 4.02 -2.294152669e-01 -5.000736636e-01 -6.699558402e-01 4.04 -2.101395691e-01 -4.774555597e-01 -6.477610270e-01 4.06 -1.934896817e-01 -4.515643731e-01 -6.259549888e-01 4.08 -1.764936634e-01 -4.249411344e-01 -6.045740620e-01 4.10 -1.565395579e-01 -4.010702109e-01 -5.836168882e-01 4.12 -1.329387720e-01 -3.808134616e-01 -5.630527128e-01 4.14 -1.074433572e-01 -3.638953585e-01 -5.428331683e-01 4.16 -8.314355474e-02 -3.494967201e-01 -5.228963611e-01 4.18 -6.174518277e-02 -3.359495609e-01 -5.031664436e-01 4.20 -4.396076583e-02 -3.228032414e-01 -4.835529864e-01 4.22 -2.994590982e-02 -3.097911098e-01 -4.639725528e-01 4.24 -1.967858889e-02 -2.968656784e-01 -4.444325047e-01 4.26 -1.303482317e-02 -2.840335236e-01 -4.249628902e-01 4.28 -9.894101625e-03 -2.713012296e-01 -4.055937687e-01 4.30 -9.136636515e-03 -2.586760803e-01 -3.863562493e-01 4.32 -8.634359111e-03 -2.461631645e-01 -3.672781485e-01 4.34 -8.306258664e-03 -2.337708911e-01 -3.483918472e-01 4.36 -8.126645172e-03 -2.215096570e-01 -3.297228698e-01 4.38 -8.070563436e-03 -2.094002997e-01 -3.113023956e-01 4.40 -8.113075879e-03 -1.974643733e-01 -2.931622322e-01 4.42 -8.229243825e-03 -1.857090298e-01 -2.753125832e-01 4.44 -8.394128310e-03 -1.741830699e-01 -2.578261248e-01 4.46 -8.582791630e-03 -1.627077630e-01 -2.404342379e-01 4.48 -8.770548544e-03 -1.514482180e-01 -2.233840612e-01 4.50 -8.942995094e-03 -1.408624190e-01 -2.073620470e-01 4.52 -9.099322005e-03 -1.313891750e-01 -1.930258840e-01 4.54 -9.239652495e-03 -1.225375179e-01 -1.796385967e-01 4.56 -9.364110537e-03 -1.129627711e-01 -1.651826451e-01 4.58 -9.472820401e-03 -1.018937143e-01 -1.485006754e-01 4.60 -9.565905513e-03 -8.902107354e-02 -1.291282275e-01 4.62 -9.643490014e-03 -7.479501569e-02 -1.077394394e-01 4.64 -9.705697917e-03 -6.057408238e-02 -8.637045567e-02 4.66 -9.752652887e-03 -4.733681598e-02 -6.648739585e-02 4.68 -9.784478521e-03 -3.567272051e-02 -4.897282332e-02 4.70 -9.801299188e-03 -2.588683258e-02 -3.428260002e-02 4.72 -9.803517251e-03 -1.808740058e-02 -2.257740563e-02 4.74 -9.792649745e-03 -1.226739214e-02 -1.384499803e-02 4.76 -9.770493025e-03 -8.366868777e-03 -7.993777247e-03 4.78 -9.738843083e-03 -6.327215715e-03 -4.934296448e-03 4.80 -9.699496100e-03 -5.878188064e-03 -4.260754970e-03 4.82 -9.654247077e-03 -5.717394465e-03 -4.019564573e-03 4.84 -9.604893507e-03 -5.647162210e-03 -3.914216190e-03 4.86 -9.553230366e-03 -5.655838247e-03 -3.927230246e-03 4.88 -9.501054490e-03 -5.731769323e-03 -4.041126859e-03 4.90 -9.450160877e-03 -5.863302821e-03 -4.238427107e-03 4.92 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