# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Choi-W-M-Jo-Y-H-Sohn-S-S-et-al--Co-Ni-Cr-Fe-Mn # implementation = 2018--Choi-W-M--Co-Ni-Cr-Fe-Mn--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 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 4.043122143e+02 nan nan 0.86 3.757152345e+02 nan nan 0.88 3.490103664e+02 nan nan 0.90 3.240762412e+02 nan nan 0.92 3.007993196e+02 3.897909064e+02 nan 0.94 2.790733579e+02 3.643759397e+02 4.119786026e+02 0.96 2.587989139e+02 3.405055456e+02 3.857749049e+02 0.98 2.398828881e+02 3.180890784e+02 3.611357629e+02 1.00 2.222380998e+02 2.970412267e+02 3.379700781e+02 1.02 2.057828938e+02 2.772816799e+02 3.161921246e+02 1.04 1.904407762e+02 2.587348168e+02 2.957212142e+02 1.06 1.761400772e+02 2.413294169e+02 2.764813825e+02 1.08 1.628136379e+02 2.249983912e+02 2.584010971e+02 1.10 1.503985198e+02 2.096785311e+02 2.414129849e+02 1.12 1.388357354e+02 1.953102759e+02 2.254535772e+02 1.14 1.280699967e+02 1.818374941e+02 2.104630728e+02 1.16 1.180494822e+02 1.692072813e+02 1.963851163e+02 1.18 1.087256195e+02 1.573697700e+02 1.831665916e+02 1.20 1.000528822e+02 1.462779530e+02 1.707574291e+02 1.22 9.198860060e+01 1.358875173e+02 1.591104248e+02 1.24 8.449278530e+01 1.261566892e+02 1.481810726e+02 1.26 7.752796145e+01 1.170460888e+02 1.379274061e+02 1.28 7.105901424e+01 1.085185938e+02 1.283098514e+02 1.30 6.505304393e+01 1.005392114e+02 1.192910887e+02 1.32 5.947923012e+01 9.307495781e+01 1.108359230e+02 1.34 5.430870436e+01 8.609474546e+01 1.029111624e+02 1.36 4.951443077e+01 7.956927618e+01 9.548550409e+01 1.38 4.507109385e+01 7.347094105e+01 8.852942739e+01 1.40 4.095499317e+01 6.777372588e+01 8.201509281e+01 1.42 3.714394451e+01 6.245312204e+01 7.591624746e+01 1.44 3.361718683e+01 5.748604242e+01 7.020813587e+01 1.46 3.035529497e+01 5.285074198e+01 6.486741602e+01 1.48 2.734009744e+01 4.852674286e+01 5.987208024e+01 1.50 2.455459925e+01 4.449476354e+01 5.520138071e+01 1.52 2.198290927e+01 4.073665194e+01 5.083575904e+01 1.54 1.961017192e+01 3.723532218e+01 4.675678003e+01 1.56 1.742250298e+01 3.397469486e+01 4.294706901e+01 1.58 1.540692917e+01 3.093964043e+01 3.939025273e+01 1.60 1.355133137e+01 2.811592588e+01 3.607090357e+01 1.62 1.184439120e+01 2.549016411e+01 3.297448679e+01 1.64 1.027554081e+01 2.304976615e+01 3.008731075e+01 1.66 8.834915691e+00 2.078289600e+01 2.739647981e+01 1.68 7.513310256e+00 1.867842782e+01 2.488984985e+01 1.70 6.302136167e+00 1.672590556e+01 2.255598625e+01 1.72 5.193383102e+00 1.491550470e+01 2.038412412e+01 1.74 4.179581953e+00 1.323799608e+01 1.836413071e+01 1.76 3.253770196e+00 1.168471178e+01 1.648646994e+01 1.78 2.409459410e+00 1.024751275e+01 1.474216876e+01 1.80 1.640604741e+00 8.918758271e+00 1.312278541e+01 1.82 9.415762587e-01 7.691277114e+00 1.162037943e+01 1.84 3.071320393e-01 6.558340232e+00 1.022748324e+01 1.86 -2.676070652e-01 5.513634983e+00 8.937075330e+00 1.88 -7.871811287e-01 4.551240777e+00 7.742554865e+00 1.90 -1.255813364e+00 3.665606073e+00 6.637717740e+00 1.92 -1.677430973e+00 2.851526641e+00 5.616733896e+00 1.94 -2.055684682e+00 2.104125059e+00 4.674125897e+00 1.96 -2.393967070e+00 1.418831337e+00 3.804748686e+00 1.98 -2.695429733e+00 7.913646351e-01 3.003770455e+00 2.00 -2.962999376e+00 2.177160136e-01 2.266654562e+00 2.02 -3.199392885e+00 -3.058678454e-01 1.589142453e+00 2.04 -3.407131438e+00 -7.828999970e-01 9.672375270e-01 2.06 -3.588553727e+00 -1.216667715e+00 3.971898959e-01 2.08 -3.745828326e+00 -1.610246146e+00 -1.245180122e-01 2.10 -3.880965268e+00 -1.966511193e+00 -6.011850440e-01 2.12 -3.995826879e+00 -2.288151642e+00 -1.035904156e+00 2.14 -4.092137914e+00 -2.577680605e+00 -1.431574530e+00 2.16 -4.171495023e+00 -2.837446293e+00 -1.790913013e+00 2.18 -4.235375618e+00 -3.069642168e+00 -2.116464909e+00 2.20 -4.285146147e+00 -3.276316498e+00 -2.410614165e+00 2.22 -4.322069833e+00 -3.459381365e+00 -2.675592985e+00 2.24 -4.347313901e+00 -3.620621133e+00 -2.913490894e+00 2.26 -4.361956324e+00 -3.761700422e+00 -3.126263290e+00 2.28 -4.366992129e+00 -3.884171618e+00 -3.315739510e+00 2.30 -4.363339277e+00 -3.989481928e+00 -3.483630435e+00 2.32 -4.351844151e+00 -4.078980019e+00 -3.631535659e+00 2.34 -4.333286678e+00 -4.153922267e+00 -3.760950244e+00 2.36 -4.308385074e+00 -4.215478624e+00 -3.873271094e+00 2.38 -4.277796549e+00 -4.264738137e+00 -3.969802954e+00 2.40 -4.242117997e+00 -4.302714131e+00 -4.051764061e+00 2.42 -4.201939545e+00 -4.330349085e+00 -4.120291475e+00 2.44 -4.157760834e+00 -4.348519204e+00 -4.176446092e+00 2.46 -4.110049690e+00 -4.358038721e+00 -4.221217366e+00 2.48 -4.059237855e+00 -4.359663926e+00 -4.255527757e+00 2.50 -4.005720850e+00 -4.354096958e+00 -4.280236914e+00 2.52 -3.949860685e+00 -4.341989358e+00 -4.296145618e+00 2.54 -3.891988369e+00 -4.323945402e+00 -4.303999480e+00 2.56 -3.832406324e+00 -4.300525234e+00 -4.304492435e+00 2.58 -3.771391201e+00 -4.272247792e+00 -4.298270016e+00 2.60 -3.709194074e+00 -4.239593566e+00 -4.285932438e+00 2.62 -3.646041765e+00 -4.203007171e+00 -4.268037496e+00 2.64 -3.582143767e+00 -4.162899766e+00 -4.245103292e+00 2.66 -3.517688853e+00 -4.119651313e+00 -4.217610793e+00 2.68 -3.452848081e+00 -4.073612704e+00 -4.186006238e+00 2.70 -3.387776188e+00 -4.025107675e+00 -4.150703396e+00 2.72 -3.322612883e+00 -3.974407172e+00 -4.112085689e+00 2.74 -3.257484044e+00 -3.921634343e+00 -4.070508187e+00 2.76 -3.192502831e+00 -3.867223349e+00 -4.026299474e+00 2.78 -3.127770714e+00 -3.811623657e+00 -3.979763407e+00 2.80 -3.063378428e+00 -3.754831189e+00 -3.931180762e+00 2.82 -2.999406850e+00 -3.697042314e+00 -3.880810780e+00 2.84 -2.935927822e+00 -3.638437058e+00 -3.828892613e+00 2.86 -2.873004900e+00 -3.579180274e+00 -3.775646686e+00 2.88 -2.810694058e+00 -3.519422723e+00 -3.721275970e+00 2.90 -2.749044324e+00 -3.459302088e+00 -3.665967174e+00 2.92 -2.688098388e+00 -3.398943926e+00 -3.609891864e+00 2.94 -2.627893140e+00 -3.338462547e+00 -3.553207510e+00 2.96 -2.568460185e+00 -3.277961840e+00 -3.496058465e+00 2.98 -2.509826312e+00 -3.217536043e+00 -3.438576888e+00 3.00 -2.452013919e+00 -3.157270461e+00 -3.380883595e+00 3.02 -2.395041418e+00 -3.097242133e+00 -3.323088870e+00 3.04 -2.338923599e+00 -3.037520455e+00 -3.265293214e+00 3.06 -2.283671964e+00 -2.978167762e+00 -3.207588045e+00 3.08 -2.229295045e+00 -2.919239869e+00 -3.150056359e+00 3.10 -2.175798680e+00 -2.860786571e+00 -3.092773340e+00 3.12 -2.123186286e+00 -2.802852115e+00 -3.035808105e+00 3.14 -2.071459089e+00 -2.745475633e+00 -2.979347933e+00 3.16 -2.020616355e+00 -2.688691548e+00 -2.923811147e+00 3.18 -1.970655585e+00 -2.632529952e+00 -2.868366050e+00 3.20 -1.921572706e+00 -2.577016952e+00 -2.813304238e+00 3.22 -1.873362240e+00 -2.522174999e+00 -2.758831583e+00 3.24 -1.826017460e+00 -2.468023190e+00 -2.704974536e+00 3.26 -1.779530533e+00 -2.414577544e+00 -2.651762548e+00 3.28 -1.733892648e+00 -2.361851264e+00 -2.599221277e+00 3.30 -1.689094141e+00 -2.309854979e+00 -2.547372892e+00 3.32 -1.645124597e+00 -2.258596967e+00 -2.496236348e+00 3.34 -1.601972954e+00 -2.208083359e+00 -2.445827656e+00 3.36 -1.559627593e+00 -2.158318334e+00 -2.396160121e+00 3.38 -1.518076416e+00 -2.109304296e+00 -2.347244572e+00 3.40 -1.477306929e+00 -2.061042034e+00 -2.299089567e+00 3.42 -1.437306300e+00 -2.013530881e+00 -2.251701591e+00 3.44 -1.398061431e+00 -1.966768847e+00 -2.205085236e+00 3.46 -1.359559007e+00 -1.920752752e+00 -2.159243368e+00 3.48 -1.321785550e+00 -1.875478344e+00 -2.114177279e+00 3.50 -1.284727465e+00 -1.830940413e+00 -2.069886834e+00 3.52 -1.248371080e+00 -1.787132887e+00 -2.026370602e+00 3.54 -1.212702688e+00 -1.744048932e+00 -1.983625977e+00 3.56 -1.177708576e+00 -1.701681033e+00 -1.941649291e+00 3.58 -1.143375060e+00 -1.660021077e+00 -1.900435919e+00 3.60 -1.109683266e+00 -1.619060425e+00 -1.859980374e+00 3.62 -1.075908691e+00 -1.578789980e+00 -1.820276395e+00 3.64 -1.028795811e+00 -1.539200249e+00 -1.781317025e+00 3.66 -8.467968368e-01 -1.500281400e+00 -1.743094693e+00 3.68 -5.945065286e-01 -1.462023313e+00 -1.705601271e+00 3.70 -5.715206973e-01 -1.424415632e+00 -1.668828146e+00 3.72 -5.491173192e-01 -1.387447804e+00 -1.632766271e+00 3.74 -5.272866531e-01 -1.351109125e+00 -1.597406219e+00 3.76 -5.060191152e-01 -1.315388773e+00 -1.562738227e+00 3.78 -4.853052970e-01 -1.280275847e+00 -1.528752246e+00 3.80 -4.651359836e-01 -1.245759396e+00 -1.495437969e+00 3.82 -4.455021716e-01 -1.211782632e+00 -1.462784876e+00 3.84 -4.263950872e-01 -1.174376190e+00 -1.430782260e+00 3.86 -4.078062040e-01 -1.115428673e+00 -1.399419256e+00 3.88 -3.897272605e-01 -1.014524178e+00 -1.368684868e+00 3.90 -3.721502789e-01 -9.315768726e-01 -1.338567990e+00 3.92 -3.550675826e-01 -9.062832898e-01 -1.309057426e+00 3.94 -3.384782602e-01 -8.814030890e-01 -1.280141912e+00 3.96 -3.282522573e-01 -8.569262465e-01 -1.251810123e+00 3.98 -3.823488639e-01 -8.328428830e-01 -1.224050698e+00 4.00 -4.793723117e-01 -8.091432822e-01 -1.196852243e+00 4.02 -2.848462145e-01 -7.858179111e-01 -1.170203346e+00 4.04 -2.551393426e-01 -7.628574406e-01 -1.144092585e+00 4.06 -2.490262828e-01 -7.402527667e-01 -1.118508539e+00 4.08 -2.430501306e-01 -7.179950338e-01 -1.093439790e+00 4.10 -2.372081460e-01 -6.960756588e-01 -1.068874936e+00 4.12 -2.314976261e-01 -6.744863567e-01 -1.044802589e+00 4.14 -2.259159061e-01 -6.532191688e-01 -1.021211388e+00 4.16 -2.204603597e-01 -6.322664920e-01 -9.980899994e-01 4.18 -2.151284002e-01 -6.116211109e-01 -9.754271235e-01 4.20 -2.099174807e-01 -5.912762314e-01 -9.532114994e-01 4.22 -2.048250945e-01 -5.712255176e-01 -9.314319105e-01 4.24 -1.998487756e-01 -5.514631297e-01 -9.100771899e-01 4.26 -1.949860986e-01 -5.319837646e-01 -8.891362274e-01 4.28 -1.902346790e-01 -5.127826982e-01 -8.685979766e-01 4.30 -1.855921732e-01 -4.938558292e-01 -8.484514629e-01 4.32 -1.810562786e-01 -4.751997233e-01 -8.286857930e-01 4.34 -1.766247330e-01 -4.568116585e-01 -8.092901657e-01 4.36 -1.722953152e-01 -4.386896685e-01 -7.902538838e-01 4.38 -1.680658439e-01 -4.208325858e-01 -7.715663682e-01 4.40 -1.639341782e-01 -4.032400803e-01 -7.532171729e-01 4.42 -1.594692674e-01 -3.849466595e-01 -7.336906204e-01 4.44 -1.493011770e-01 -3.541501927e-01 -6.940355433e-01 4.46 -1.203061988e-01 -2.827635666e-01 -5.841175103e-01 4.48 -6.027636874e-02 -1.436488495e-01 -3.302512489e-01 4.50 -2.570386074e-23 -1.928470353e-22 -1.713995779e-22 4.52 0.000000000e+00 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