# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Bonny-G-Bakaev-A-Terentyev-D--Fe-C-Cr # implementation = 2022--Bonny-G--Fe-C-Cr--LAMMPS--ipr1 # composition = C3Cr # 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 2024-01-04 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 -3.309781655e+09 nan nan 0.88 -2.833668135e+09 nan nan 0.90 -2.442063124e+09 nan nan 0.92 -2.116669944e+09 nan nan 0.94 -1.844052477e+09 nan nan 0.96 -1.614336599e+09 -2.830919246e+09 -3.428653948e+09 0.98 -1.419574848e+09 -2.468437707e+09 -2.971591186e+09 1.00 -1.252862163e+09 -2.164248840e+09 -2.587188617e+09 1.02 -1.108900378e+09 -1.906785168e+09 -2.261512269e+09 1.04 -9.835414454e+08 -1.686721985e+09 -1.983424086e+09 1.06 -8.735823760e+08 -1.497296446e+09 -1.744082878e+09 1.08 -7.765828117e+08 -1.333070221e+09 -1.537186046e+09 1.10 -6.904256980e+08 -1.189554833e+09 -1.357626723e+09 1.12 -6.135145313e+08 -1.063255538e+09 -1.201014520e+09 1.14 -5.447869640e+08 -9.517999420e+08 -1.064114614e+09 1.16 -4.833578275e+08 -8.532705279e+08 -9.443347048e+08 1.18 -4.284861364e+08 -7.658799784e+08 -8.394615309e+08 1.20 -3.796448034e+08 -6.879705267e+08 -7.476852656e+08 1.22 -3.363515667e+08 -6.182609162e+08 -6.675485073e+08 1.24 -2.980183389e+08 -5.557897215e+08 -5.973620417e+08 1.26 -2.640801178e+08 -4.997055116e+08 -5.355017732e+08 1.28 -2.341003071e+08 -4.492486652e+08 -4.806627605e+08 1.30 -2.076659014e+08 -4.037330778e+08 -4.319918141e+08 1.32 -1.843725581e+08 -3.625314783e+08 -3.887965506e+08 1.34 -1.638610911e+08 -3.251408676e+08 -3.504696208e+08 1.36 -1.458087440e+08 -2.912628221e+08 -3.164269490e+08 1.38 -1.299452725e+08 -2.606991519e+08 -2.861141300e+08 1.40 -1.160553577e+08 -2.332499691e+08 -2.590777832e+08 1.42 -1.039008025e+08 -2.087136767e+08 -2.349251247e+08 1.44 -9.324862568e+07 -1.868861664e+08 -2.132921764e+08 1.46 -8.389609806e+07 -1.675638597e+08 -1.938639458e+08 1.48 -7.566713941e+07 -1.505449483e+08 -1.763742522e+08 1.50 -6.841020227e+07 -1.355823668e+08 -1.605900724e+08 1.52 -6.199271733e+07 -1.223835146e+08 -1.463002049e+08 1.54 -5.630216664e+07 -1.106967362e+08 -1.333335814e+08 1.56 -5.124268382e+07 -1.003286527e+08 -1.215681906e+08 1.58 -4.673052007e+07 -9.111285447e+07 -1.108959538e+08 1.60 -4.269082246e+07 -8.290384252e+07 -1.012178763e+08 1.62 -3.905831756e+07 -7.557466716e+07 -9.244027889e+07 1.64 -3.577750311e+07 -6.901723556e+07 -8.447670025e+07 1.66 -3.280084792e+07 -6.313651574e+07 -7.724915871e+07 1.68 -3.008746551e+07 -5.784786420e+07 -7.068680729e+07 1.70 -2.760348576e+07 -5.307632598e+07 -6.472525570e+07 1.72 -2.532507254e+07 -4.875561202e+07 -5.930133690e+07 1.74 -2.323467384e+07 -4.482765833e+07 -5.435127512e+07 1.76 -2.131630507e+07 -4.124164090e+07 -4.983004082e+07 1.78 -1.955532408e+07 -3.795465616e+07 -4.569911329e+07 1.80 -1.793831771e+07 -3.493479743e+07 -4.192336925e+07 1.82 -1.645299883e+07 -3.215551765e+07 -3.847079838e+07 1.84 -1.508810469e+07 -2.959719207e+07 -3.531224093e+07 1.86 -1.383309982e+07 -2.724290175e+07 -3.242114858e+07 1.88 -1.267808942e+07 -2.507674781e+07 -2.977359461e+07 1.90 -1.161409395e+07 -2.308402160e+07 -2.734800895e+07 1.92 -1.063298618e+07 -2.125110963e+07 -2.512417915e+07 1.94 -9.727416332e+06 -1.956540795e+07 -2.308363726e+07 1.96 -8.890799388e+06 -1.801524507e+07 -2.120962786e+07 1.98 -8.117323214e+06 -1.658982958e+07 -1.948695869e+07 2.00 -7.401918114e+06 -1.527933496e+07 -1.790186416e+07 2.02 -6.741060307e+06 -1.407473510e+07 -1.644188080e+07 2.04 -6.131782312e+06 -1.296762841e+07 -1.509576872e+07 2.06 -5.571221618e+06 -1.195019932e+07 -1.385466820e+07 2.08 -5.056623721e+06 -1.101518676e+07 -1.271201878e+07 2.10 -4.585269210e+06 -1.015576300e+07 -1.166164408e+07 2.12 -4.154418950e+06 -9.365324081e+06 -1.069739553e+07 2.14 -3.761172527e+06 -8.637713659e+06 -9.812584172e+06 2.16 -3.402709027e+06 -7.967317498e+06 -9.000815725e+06 2.18 -3.076235249e+06 -7.349032603e+06 -8.256194261e+06 2.20 -2.779077274e+06 -6.778219015e+06 -7.573282556e+06 2.22 -2.508773597e+06 -6.250606638e+06 -6.947065736e+06 2.24 -2.263059205e+06 -5.762253174e+06 -6.372917983e+06 2.26 -2.039849489e+06 -5.309599849e+06 -5.846572053e+06 2.28 -1.837226006e+06 -4.889446610e+06 -5.364093941e+06 2.30 -1.653435015e+06 -4.499053903e+06 -4.921928901e+06 2.32 -1.486874468e+06 -4.136110389e+06 -4.516869031e+06 2.34 -1.336065586e+06 -3.798513391e+06 -4.145929098e+06 2.36 -1.199633351e+06 -3.484340147e+06 -3.806327385e+06 2.38 -1.076302472e+06 -3.191839173e+06 -3.495474997e+06 2.40 -9.649006625e+05 -2.919677031e+06 -3.210966424e+06 2.42 -8.643513191e+05 -2.666954680e+06 -2.950537443e+06 2.44 -7.736595452e+05 -2.432749389e+06 -2.711965757e+06 2.46 -6.918716773e+05 -2.216133068e+06 -2.493156074e+06 2.48 -6.181112331e+05 -2.016188277e+06 -2.292200060e+06 2.50 -5.515886200e+05 -1.832010123e+06 -2.107383326e+06 2.52 -4.915927103e+05 -1.662708305e+06 -1.937166330e+06 2.54 -4.374940766e+05 -1.507409268e+06 -1.780167075e+06 2.56 -3.887662786e+05 -1.365258392e+06 -1.635145624e+06 2.58 -3.449358005e+05 -1.235420066e+06 -1.500990239e+06 2.60 -3.055654489e+05 -1.117010535e+06 -1.376705006e+06 2.62 -2.702519942e+05 -1.009106523e+06 -1.261398778e+06 2.64 -2.386239387e+05 -9.108468335e+05 -1.154301581e+06 2.66 -2.103394017e+05 -8.214343364e+05 -1.054888206e+06 2.68 -1.850841214e+05 -7.401316085e+05 -9.627302825e+05 2.70 -1.625695645e+05 -6.662568774e+05 -8.774155043e+05 2.72 -1.425311424e+05 -5.991802387e+05 -7.985471082e+05 2.74 -1.247265272e+05 -5.383201303e+05 -7.257436009e+05 2.76 -1.089340649e+05 -4.831400461e+05 -6.586385005e+05 2.78 -9.495127954e+04 -4.331454714e+05 -5.968800886e+05 2.80 -8.259346653e+04 -3.878827383e+05 -5.401311709e+05 2.82 -7.169236956e+04 -3.469435198e+05 -4.880688427e+05 2.84 -6.209493773e+04 -3.099542029e+05 -4.403842576e+05 2.86 -5.366215935e+04 -2.765699315e+05 -3.967823963e+05 2.88 -4.626797100e+04 -2.464726819e+05 -3.569818333e+05 2.90 -3.979824303e+04 -2.193694479e+05 -3.207145000e+05 2.92 -3.414980913e+04 -1.949905297e+05 -2.877254423e+05 2.94 -2.922956665e+04 -1.730879190e+05 -2.577725709e+05 2.96 -2.495364235e+04 -1.534337782e+05 -2.306264035e+05 2.98 -2.124661448e+04 -1.358190087e+05 -2.060693817e+05 3.00 -1.804078851e+04 -1.200519037e+05 -1.838879977e+05 3.02 -1.527552347e+04 -1.059568827e+05 -1.638758936e+05 3.04 -1.289660631e+04 -9.337330322e+04 -1.458422375e+05 3.06 -1.085567163e+04 -8.215434620e+04 -1.296110247e+05 3.08 -9.109664241e+03 -7.216597147e+04 -1.150200816e+05 3.10 -7.620342147e+03 -6.328593988e+04 -1.019201253e+05 3.12 -6.353817598e+03 -5.540289890e+04 -9.017387947e+04 3.14 -5.280133996e+03 -4.841552817e+04 -7.965524117e+04 3.16 -4.372876479e+03 -4.223174223e+04 -7.024849785e+04 3.18 -3.608814138e+03 -3.676794707e+04 -6.184759081e+04 3.20 -2.967571887e+03 -3.194834798e+04 -5.435542342e+04 3.22 -2.431330083e+03 -2.770430601e+04 -4.768322418e+04 3.24 -1.984550110e+03 -2.397374090e+04 -4.175040987e+04 3.26 -1.613724170e+03 -2.070057377e+04 -3.648404220e+04 3.28 -1.307147665e+03 -1.783421212e+04 -3.181751436e+04 3.30 -1.054712564e+03 -1.532907346e+04 -2.769002852e+04 3.32 -8.477202890e+02 -1.314414491e+04 -2.404616546e+04 3.34 -6.787126778e+02 -1.124257636e+04 -2.083548025e+04 3.36 -5.413196754e+02 -9.591305273e+03 -1.801212274e+04 3.38 -4.301224777e+02 -8.160711012e+03 -1.553448176e+04 3.40 -3.405309087e+02 -6.924296783e+03 -1.336485172e+04 3.42 -2.686738831e+02 -5.858397414e+03 -1.146912081e+04 3.44 -2.113018710e+02 -4.941911175e+03 -9.816479416e+03 3.46 -1.657003430e+02 -4.156053983e+03 -8.379148002e+03 3.48 -1.296132323e+02 -3.484134431e+03 -7.132123298e+03 3.50 -1.011755119e+02 -2.911348117e+03 -6.052941925e+03 3.52 -7.885403955e+01 -2.424589864e+03 -5.121460500e+03 3.54 -6.139587829e+01 -2.012282487e+03 -4.319651367e+03 3.56 -4.778335324e+01 -1.664220824e+03 -3.631413064e+03 3.58 -3.719515682e+01 -1.371429856e+03 -3.042394744e+03 3.60 -2.897286267e+01 -1.126035764e+03 -2.539833723e+03 3.62 -2.259225663e+01 -9.211488956e+02 -2.112405426e+03 3.64 -1.763893806e+01 -7.507575737e+02 -1.750084985e+03 3.66 -1.378768834e+01 -6.096070488e+02 -1.444019787e+03 3.68 -1.078514525e+01 -4.930937537e+02 -1.186412321e+03 3.70 -8.435361306e+00 -3.972609403e+02 -9.704126562e+02 3.72 -6.588098631e+00 -3.187283111e+02 -7.900199544e+02 3.74 -5.133362800e+00 -2.546173790e+02 -6.399924216e+02 3.76 -3.990221444e+00 -2.024851603e+02 -5.157651384e+02 3.78 -3.093582962e+00 -1.602654387e+02 -4.133752335e+02 3.80 -2.389554252e+00 -1.262168902e+02 -3.293938905e+02 3.82 -1.836290708e+00 -9.887740705e+01 -2.608647014e+02 3.84 -1.401572521e+00 -7.702400938e+01 -2.052479051e+02 3.86 -1.060465876e+00 -5.963777517e+01 -1.603700731e+02 3.88 -7.935448663e-01 -4.587326611e+01 -1.243788249e+02 3.90 -5.855557402e-01 -3.503196641e+01 -9.570218184e+01 3.92 -4.244239933e-01 -2.653929176e+01 -7.301218510e+01 3.94 -3.005220128e-01 -1.992479000e+01 -5.519242812e+01 3.96 -2.061305127e-01 -1.480777645e+01 -4.130917197e+01 3.98 -1.350408606e-01 -1.088246255e+01 -3.058573262e+01 4.00 -8.225758405e-02 -7.899081101e+00 -2.237984816e+01 4.02 -4.377085756e-02 -5.654343321e+00 -1.616375223e+01 4.04 -1.637761760e-02 -3.983921336e+00 -1.150669814e+01 4.06 2.462877372e-03 -2.755952341e+00 -8.059695014e+00 4.08 1.475943215e-02 -1.865454450e+00 -5.542234289e+00 4.10 2.216279591e-02 -1.229552453e+00 -3.730800827e+00 4.12 2.599902378e-02 -7.834196889e-01 -2.448978182e+00 4.14 2.729824661e-02 -4.768498903e-01 -1.558972593e+00 4.16 2.685184027e-02 -2.713802477e-01 -9.543943503e-01 4.18 2.526027220e-02 -1.378940340e-01 -5.541488180e-01 4.20 2.297269443e-02 -5.463792881e-02 -2.973023717e-01 4.22 2.031943022e-02 -5.594289502e-03 -1.387476477e-01 4.24 1.753838781e-02 2.081309246e-02 -4.567624840e-02 4.26 1.479632769e-02 3.275095622e-02 5.027733725e-03 4.28 1.220580773e-02 3.585671339e-02 2.926467862e-02 4.30 9.838535322e-03 3.393006355e-02 3.771771526e-02 4.32 7.735765689e-03 2.946040514e-02 3.737284341e-02 4.34 5.916301620e-03 2.402184986e-02 3.265381401e-02 4.36 4.382572189e-03 1.856318552e-02 2.625164374e-02 4.38 3.125195773e-03 1.361600659e-02 1.971658884e-02 4.40 2.126366683e-03 9.440445273e-03 1.386934231e-02 4.42 1.362344486e-03 6.124487429e-03 9.078145634e-03 4.44 8.052707905e-04 3.649747874e-03 5.439422077e-03 4.46 4.244899024e-04 1.933808010e-03 2.891443007e-03 4.48 1.875072527e-04 8.567858356e-04 1.283431756e-03 4.50 6.068294982e-05 2.777137413e-04 4.163910689e-04 4.52 9.727134691e-06 4.454334482e-05 6.681043932e-05 4.54 3.907020185e-08 1.789344897e-07 2.684016608e-07 4.56 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.58 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.60 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.62 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.64 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.66 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.68 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.70 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.72 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.74 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.76 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.78 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.80 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 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