# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Allera-A-Ribeiro-F-Perez-M-Rodney-D--Fe-C # implementation = 2022--Allera-A--Fe-C--LAMMPS--ipr1 # composition = C3Fe # 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 2023-05-19 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 -4.842280375e+10 nan nan 0.88 -3.894764139e+10 nan nan 0.90 -3.219862398e+10 nan nan 0.92 -2.676840103e+10 nan nan 0.94 -2.216524508e+10 nan nan 0.96 -1.827562310e+10 -3.922428662e+10 -5.356518067e+10 0.98 -1.500658936e+10 -3.145325108e+10 -4.414753070e+10 1.00 -1.229161628e+10 -2.537367728e+10 -3.636675863e+10 1.02 -1.005783363e+10 -2.065963704e+10 -2.997642936e+10 1.04 -8.227152978e+09 -1.718131564e+10 -2.471495330e+10 1.06 -6.725317913e+09 -1.464321314e+10 -2.033638547e+10 1.08 -5.497620700e+09 -1.275490383e+10 -1.671211791e+10 1.10 -4.527017726e+09 -1.109564897e+10 -1.372533104e+10 1.12 -3.796784080e+09 -9.598418740e+09 -1.126328601e+10 1.14 -3.250024781e+09 -8.258801958e+09 -9.294570520e+09 1.16 -2.807624964e+09 -7.070822769e+09 -7.864090193e+09 1.18 -2.427833476e+09 -6.027219775e+09 -6.843245439e+09 1.20 -2.098952107e+09 -5.120149584e+09 -6.062111946e+09 1.22 -1.808531100e+09 -4.351453192e+09 -5.349954507e+09 1.24 -1.552935957e+09 -3.708726112e+09 -4.701279585e+09 1.26 -1.328970366e+09 -3.175512736e+09 -4.112748144e+09 1.28 -1.133907749e+09 -2.725288411e+09 -3.581253757e+09 1.30 -9.650495858e+08 -2.340010589e+09 -3.104626288e+09 1.32 -8.197743483e+08 -2.009138939e+09 -2.680434609e+09 1.34 -6.955980458e+08 -1.724114450e+09 -2.306034452e+09 1.36 -5.898921048e+08 -1.478367020e+09 -1.978593466e+09 1.38 -5.000407519e+08 -1.266649878e+09 -1.694864364e+09 1.40 -4.237989872e+08 -1.084456937e+09 -1.453349643e+09 1.42 -3.591209134e+08 -9.279169762e+08 -1.249862263e+09 1.44 -3.042242095e+08 -7.936230616e+08 -1.078203373e+09 1.46 -2.576019085e+08 -6.785973937e+08 -9.328526465e+08 1.48 -2.179804462e+08 -5.802501320e+08 -8.073917545e+08 1.50 -1.843060978e+08 -4.962127957e+08 -6.986943069e+08 1.52 -1.557170716e+08 -4.243276193e+08 -6.044349487e+08 1.54 -1.314812124e+08 -3.627848382e+08 -5.226552792e+08 1.56 -1.109765181e+08 -3.101062604e+08 -4.517574645e+08 1.58 -9.365848905e+07 -2.650253972e+08 -3.903520649e+08 1.60 -7.904056753e+07 -2.264509576e+08 -3.372169138e+08 1.62 -6.670569138e+07 -1.934467650e+08 -2.912408262e+08 1.64 -5.630649327e+07 -1.652351044e+08 -2.514479320e+08 1.66 -4.754994238e+07 -1.411473733e+08 -2.170057659e+08 1.68 -4.018623027e+07 -1.205963228e+08 -1.871977827e+08 1.70 -3.400609078e+07 -1.031920582e+08 -1.614069413e+08 1.72 -2.883240609e+07 -8.892027018e+07 -1.390908017e+08 1.74 -2.451359958e+07 -7.721048718e+07 -1.197671855e+08 1.76 -2.106738505e+07 -6.759553172e+07 -1.030499207e+08 1.78 -1.856165424e+07 -5.973547402e+07 -8.860596058e+07 1.80 -1.674143427e+07 -5.296522313e+07 -7.614204470e+07 1.82 -1.544404301e+07 -4.696043449e+07 -6.540035200e+07 1.84 -1.456059366e+07 -4.163039269e+07 -5.615458001e+07 1.86 -1.376397875e+07 -3.689842382e+07 -4.820649486e+07 1.88 -1.295893627e+07 -3.269825017e+07 -4.138462431e+07 1.90 -1.214973262e+07 -2.897290035e+07 -3.553994034e+07 1.92 -1.134033608e+07 -2.567299216e+07 -3.053883317e+07 1.94 -1.053550682e+07 -2.275525862e+07 -2.626434322e+07 1.96 -9.740899952e+06 -2.020631100e+07 -2.267135584e+07 1.98 -8.962994461e+06 -1.810076617e+07 -1.993292047e+07 2.00 -8.208241300e+06 -1.635610786e+07 -1.788083020e+07 2.02 -7.483280577e+06 -1.490057307e+07 -1.635985387e+07 2.04 -6.794067944e+06 -1.369093056e+07 -1.527275503e+07 2.06 -6.145543540e+06 -1.268552908e+07 -1.451999284e+07 2.08 -5.541606917e+06 -1.176175817e+07 -1.380097144e+07 2.10 -4.984770764e+06 -1.089886403e+07 -1.307043507e+07 2.12 -4.476185452e+06 -1.009217278e+07 -1.233303298e+07 2.14 -4.015674177e+06 -9.336671655e+06 -1.159251524e+07 2.16 -3.601945882e+06 -8.628415454e+06 -1.085318811e+07 2.18 -3.231273824e+06 -7.964450526e+06 -1.012009317e+07 2.20 -2.899015466e+06 -7.342515647e+06 -9.398623674e+06 2.22 -2.601031589e+06 -6.760583298e+06 -8.694192980e+06 2.24 -2.333648491e+06 -6.216617412e+06 -8.011957886e+06 2.26 -2.093603629e+06 -5.708810199e+06 -7.356596478e+06 2.28 -1.877997749e+06 -5.235509929e+06 -6.732158103e+06 2.30 -1.684295074e+06 -4.795287421e+06 -6.142275513e+06 2.32 -1.510289438e+06 -4.386898378e+06 -5.590082795e+06 2.34 -1.353998315e+06 -4.008999928e+06 -5.077716600e+06 2.36 -1.213595235e+06 -3.660123952e+06 -4.606325172e+06 2.38 -1.087405951e+06 -3.338692586e+06 -4.176157858e+06 2.40 -9.739346755e+05 -3.043345593e+06 -3.786687045e+06 2.42 -8.718458789e+05 -2.772934390e+06 -3.436296126e+06 2.44 -7.799438928e+05 -2.525645929e+06 -3.121314376e+06 2.46 -6.971797171e+05 -2.299642150e+06 -2.837772135e+06 2.48 -6.226528241e+05 -2.093232148e+06 -2.582059070e+06 2.50 -5.555524966e+05 -1.904857109e+06 -2.350993219e+06 2.52 -4.951468173e+05 -1.733077017e+06 -2.141771110e+06 2.54 -4.407818609e+05 -1.576558783e+06 -1.951922250e+06 2.56 -3.918981164e+05 -1.434066943e+06 -1.779271037e+06 2.58 -3.479932629e+05 -1.304453700e+06 -1.621902507e+06 2.60 -3.086062607e+05 -1.186597835e+06 -1.478131791e+06 2.62 -2.733143518e+05 -1.079401689e+06 -1.346477411e+06 2.64 -2.417302540e+05 -9.818643412e+05 -1.225663914e+06 2.66 -2.134995324e+05 -8.930773790e+05 -1.114770022e+06 2.68 -1.882981413e+05 -8.122164886e+05 -1.013052074e+06 2.70 -1.658301224e+05 -7.385336075e+05 -9.198201653e+05 2.72 -1.458254596e+05 -6.713499322e+05 -8.344334024e+05 2.74 -1.280380697e+05 -6.100496550e+05 -7.562962658e+05 2.76 -1.122439317e+05 -5.540743897e+05 -6.848552521e+05 2.78 -9.823934365e+04 -5.029183804e+05 -6.195958140e+05 2.80 -8.583926216e+04 -4.561338619e+05 -5.600395294e+05 2.82 -7.487578830e+04 -4.133547658e+05 -5.057415168e+05 2.84 -6.519682128e+04 -3.742596083e+05 -4.562880626e+05 2.86 -5.666475090e+04 -3.385515977e+05 -4.112944318e+05 2.88 -4.915550138e+04 -3.059567860e+05 -3.704028782e+05 2.90 -4.255837307e+04 -2.762223972e+05 -3.332807832e+05 2.92 -3.677364303e+04 -2.491152677e+05 -2.996187776e+05 2.94 -3.171116592e+04 -2.244203881e+05 -2.691293275e+05 2.96 -2.728961132e+04 -2.019395484e+05 -2.415454625e+05 2.98 -2.343572721e+04 -1.814900692e+05 -2.166191406e+05 3.00 -2.008365114e+04 -1.629036221e+05 -1.941141050e+05 3.02 -1.717427179e+04 -1.460251345e+05 -1.738072146e+05 3.04 -1.465463489e+04 -1.307117716e+05 -1.554943119e+05 3.06 -1.247739234e+04 -1.168319887e+05 -1.389889619e+05 3.08 -1.060029220e+04 -1.042646413e+05 -1.241210193e+05 3.10 -8.985706816e+03 -9.289812241e+04 -1.107353052e+05 3.12 -7.600197314e+03 -8.262968492e+04 -9.869039113e+04 3.14 -6.414111332e+03 -7.336477104e+04 -8.785748083e+04 3.16 -5.401213486e+03 -6.501636590e+04 -7.811938322e+04 3.18 -4.538345147e+03 -5.750439988e+04 -6.936956560e+04 3.20 -3.805112523e+03 -5.075519929e+04 -6.151128473e+04 3.22 -3.183600953e+03 -4.470102885e+04 -5.445711705e+04 3.24 -2.658113716e+03 -3.927973237e+04 -4.813050059e+04 3.26 -2.214933632e+03 -3.443411580e+04 -4.246450521e+04 3.28 -1.842106188e+03 -3.011151859e+04 -3.739787614e+04 3.30 -1.529242190e+03 -2.626347274e+04 -3.287432589e+04 3.32 -1.267339037e+03 -2.284538767e+04 -2.884218902e+04 3.34 -1.048619053e+03 -1.981626066e+04 -2.525409722e+04 3.36 -8.663835395e+02 -1.713841049e+04 -2.206667347e+04 3.38 -7.148813544e+02 -1.477723158e+04 -1.924024315e+04 3.40 -5.891910474e+02 -1.270096922e+04 -1.673856468e+04 3.42 -4.851152787e+02 -1.088051143e+04 -1.452857438e+04 3.44 -3.990865653e+02 -9.289197386e+03 -1.258014749e+04 3.46 -3.280833861e+02 -7.902641650e+03 -1.086587514e+04 3.48 -2.695558101e+02 -6.698571333e+03 -9.360854621e+03 3.50 -2.213596704e+02 -5.656675275e+03 -8.042492440e+03 3.52 -1.816985821e+02 -4.758465106e+03 -6.890321759e+03 3.54 -1.490731088e+02 -3.987145945e+03 -5.885830849e+03 3.56 -1.222362209e+02 -3.327495915e+03 -5.012301538e+03 3.58 -1.001545528e+02 -2.765754127e+03 -4.254660033e+03 3.60 -8.197483439e+01 -2.289515545e+03 -3.599341772e+03 3.62 -6.699486702e+01 -1.887632513e+03 -3.034162749e+03 3.64 -5.463863319e+01 -1.550121761e+03 -2.548199294e+03 3.66 -4.443500447e+01 -1.267974652e+03 -2.131676707e+03 3.68 -3.599963241e+01 -1.032987767e+03 -1.775865912e+03 3.70 -2.901965947e+01 -8.379994432e+02 -1.472988306e+03 3.72 -2.324134530e+01 -6.768206608e+02 -1.216127451e+03 3.74 -1.847472449e+01 -5.441193539e+02 -9.991476943e+02 3.76 -1.457731613e+01 -4.353165031e+02 -8.166194643e+02 3.78 -1.141677673e+01 -3.464928449e+02 -6.637502048e+02 3.80 -8.865412185e+00 -2.743055312e+02 -5.363211819e+02 3.82 -6.815113159e+00 -2.159136988e+02 -4.306293509e+02 3.84 -5.176161740e+00 -1.689123033e+02 -3.434341983e+02 3.86 -3.874067845e+00 -1.312733958e+02 -2.719091641e+02 3.88 -2.846974066e+00 -1.012941585e+02 -2.135972020e+02 3.90 -2.043530063e+00 -7.755108860e+01 -1.663703655e+02 3.92 -1.421148655e+00 -5.885970938e+01 -1.283929997e+02 3.94 -9.445709315e-01 -4.423925489e+01 -9.808829188e+01 3.96 -5.846809907e-01 -3.288478627e+01 -7.410799777e+01 3.98 -3.175201351e-01 -2.414170115e+01 -5.530503914e+01 4.00 -1.234604145e-01 -1.747300321e+01 -4.070872502e+01 4.02 1.349200986e-02 -1.243964237e+01 -2.950247611e+01 4.04 1.062889442e-01 -8.684906851e+00 -2.100377623e+01 4.06 1.653447274e-01 -5.920929356e+00 -1.464619682e+01 4.08 1.989756944e-01 -3.917079729e+00 -9.963329087e+00 4.10 2.138531294e-01 -2.490018776e+00 -6.574433777e+00 4.12 2.152749554e-01 -1.495236022e+00 -4.171704730e+00 4.14 2.073716829e-01 -8.198761236e-01 -2.508970487e+00 4.16 1.933269271e-01 -3.766975005e-01 -1.391724800e+00 4.18 1.755626124e-01 -9.901481028e-02 -6.683698204e-01 4.20 1.558928490e-01 6.350913078e-02 -2.225636914e-01 4.22 1.356507501e-01 1.483071078e-01 3.358117015e-02 4.24 1.157920862e-01 1.825361707e-01 1.650384980e-01 4.26 9.697918469e-02 1.853927322e-01 2.177200263e-01 4.28 7.964832095e-02 1.701516234e-01 2.231796545e-01 4.30 6.406317898e-02 1.457593943e-01 2.025657262e-01 4.32 5.035693614e-02 1.180540478e-01 1.696294152e-01 4.34 3.856495519e-02 9.068288362e-02 1.329730397e-01 4.36 2.864998346e-02 6.577879756e-02 9.769601693e-02 4.38 2.052134752e-02 4.444964975e-02 6.657234116e-02 4.40 1.404952378e-02 2.712642533e-02 4.087202880e-02 4.42 9.076902471e-03 1.380231523e-02 2.091728647e-02 4.44 5.426113317e-03 4.194356061e-03 6.449883453e-03 4.46 2.905903542e-03 -2.151296637e-03 -3.135461753e-03 4.48 1.315709918e-03 -5.790690189e-03 -8.644569934e-03 4.50 4.462072871e-04 -7.338566711e-03 -1.099446794e-02 4.52 8.082304940e-05 -7.440710997e-03 -1.115884634e-02 4.54 1.015706661e-06 -6.756489487e-03 -1.013470938e-02 4.56 0.000000000e+00 -5.911215227e-03 -8.866822840e-03 4.58 0.000000000e+00 -5.137670693e-03 -7.706506039e-03 4.60 0.000000000e+00 -4.435306092e-03 -6.652959137e-03 4.62 0.000000000e+00 -3.800534973e-03 -5.700802459e-03 4.64 0.000000000e+00 -3.229799741e-03 -4.844699611e-03 4.66 0.000000000e+00 -2.719581296e-03 -4.079371944e-03 4.68 0.000000000e+00 -2.266386099e-03 -3.399579148e-03 4.70 0.000000000e+00 -1.866755790e-03 -2.800133684e-03 4.72 0.000000000e+00 -1.517249353e-03 -2.275874030e-03 4.74 0.000000000e+00 -1.214452864e-03 -1.821679295e-03 4.76 0.000000000e+00 -9.549693361e-04 -1.432454004e-03 4.78 0.000000000e+00 -7.354186978e-04 -1.103128047e-03 4.80 0.000000000e+00 -5.524378869e-04 -8.286568303e-04 4.82 0.000000000e+00 -4.026686444e-04 -6.040029666e-04 4.84 0.000000000e+00 -2.827753771e-04 -4.241630656e-04 4.86 0.000000000e+00 -1.894208313e-04 -2.841312469e-04 4.88 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0.000000000e+00 0.000000000e+00 5.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 5.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 6.00 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