# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2022--Daramola-A-Bonny-G-Adjanor-G-et-al--Fe-Ni-Cr-Mn # implementation = 2022--Daramola-A--Fe-Ni-Cr-Mn--LAMMPS--ipr1 # composition = CrFe3 # 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 2024-11-27 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 7.067562122e+04 nan nan 0.92 6.434287793e+04 nan nan 0.94 5.859830464e+04 nan nan 0.96 5.337583157e+04 nan nan 0.98 4.862856827e+04 nan nan 1.00 4.431320462e+04 6.525874652e+04 7.359280954e+04 1.02 4.036445407e+04 5.988605561e+04 6.767702770e+04 1.04 3.674539214e+04 5.496985305e+04 6.223755879e+04 1.06 3.344440014e+04 5.046323472e+04 5.723593387e+04 1.08 3.042996993e+04 4.632122928e+04 5.265686343e+04 1.10 2.766204510e+04 4.250252639e+04 4.845886738e+04 1.12 2.511777059e+04 3.899360239e+04 4.459903854e+04 1.14 2.278398682e+04 3.578182908e+04 4.104275948e+04 1.16 2.064076201e+04 3.283031281e+04 3.775902860e+04 1.18 1.866278648e+04 3.010693351e+04 3.472385606e+04 1.20 1.683040051e+04 2.759078155e+04 3.191354722e+04 1.22 1.512958716e+04 2.525923445e+04 2.931340788e+04 1.24 1.355459439e+04 2.309309844e+04 2.690797122e+04 1.26 1.210484854e+04 2.107887022e+04 2.467631825e+04 1.28 1.077109454e+04 1.920986785e+04 2.260727631e+04 1.30 9.538610256e+03 1.747907875e+04 2.069311135e+04 1.32 8.394278395e+03 1.587126064e+04 1.891705326e+04 1.34 7.328910572e+03 1.437400393e+04 1.726272932e+04 1.36 6.338379421e+03 1.298425681e+04 1.571983875e+04 1.38 5.420069545e+03 1.169773435e+04 1.427931968e+04 1.40 4.570885490e+03 1.050180131e+04 1.293094899e+04 1.42 3.787242252e+03 9.383916516e+03 1.166706952e+04 1.44 3.062004766e+03 8.336140740e+03 1.048637678e+04 1.46 2.389836280e+03 7.353200393e+03 9.391473841e+03 1.48 1.838254076e+03 6.432934552e+03 8.377766618e+03 1.50 1.414541211e+03 5.575514221e+03 7.433293665e+03 1.52 1.088715272e+03 4.779591026e+03 6.548637798e+03 1.54 8.377782469e+02 4.041240975e+03 5.718887848e+03 1.56 6.442544465e+02 3.354043346e+03 4.941241751e+03 1.58 4.948566671e+02 2.711417067e+03 4.213518944e+03 1.60 3.795088196e+02 2.132437725e+03 3.532042299e+03 1.62 2.906358070e+02 1.673443587e+03 2.892060774e+03 1.64 2.224095306e+02 1.313443519e+03 2.296881098e+03 1.66 1.700823275e+02 1.031407296e+03 1.809320248e+03 1.68 1.298583627e+02 8.106105294e+02 1.424257055e+03 1.70 9.891431185e+01 6.374566124e+02 1.121024169e+03 1.72 7.516482051e+01 5.012702263e+02 8.834212307e+02 1.74 5.695493227e+01 3.939358354e+02 6.975284971e+02 1.76 4.294713964e+01 3.092613140e+02 5.514094236e+02 1.78 3.212806738e+01 2.424310411e+02 4.358424107e+02 1.80 2.375360317e+01 1.896744752e+02 3.441351917e+02 1.82 1.726970065e+01 1.480360578e+02 2.713211331e+02 1.84 1.225459132e+01 1.151763649e+02 2.134994176e+02 1.86 8.385085816e+00 8.924670936e+01 1.675845494e+02 1.88 5.411645887e+00 6.880802882e+01 1.311855904e+02 1.90 3.139054849e+00 5.274125973e+01 1.024546987e+02 1.92 1.410950165e+00 4.015775799e+01 7.990166290e+01 1.94 1.009470471e-01 3.033190877e+01 6.223978805e+01 1.96 -8.891750507e-01 2.267699108e+01 4.836319309e+01 1.98 -1.631923097e+00 1.673562394e+01 3.739650592e+01 2.00 -2.181339875e+00 1.214504714e+01 2.868753978e+01 2.02 -2.584278612e+00 8.597377872e+00 2.175199508e+01 2.04 -2.883690090e+00 5.838315520e+00 1.622904577e+01 2.06 -3.117096669e+00 3.672899730e+00 1.183656533e+01 2.08 -3.308386076e+00 1.961793306e+00 8.347903182e+00 2.10 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2.46 -3.767211360e+00 -4.034484551e+00 -4.052174396e+00 2.48 -3.735729418e+00 -4.030546844e+00 -4.068987535e+00 2.50 -3.701111001e+00 -4.021819942e+00 -4.079280281e+00 2.52 -3.663215522e+00 -4.008754139e+00 -4.083459540e+00 2.54 -3.621881391e+00 -3.991598109e+00 -4.081471589e+00 2.56 -3.577115916e+00 -3.970545594e+00 -4.073078066e+00 2.58 -3.529132627e+00 -3.945792006e+00 -4.058089456e+00 2.60 -3.478209339e+00 -3.917544590e+00 -4.036379554e+00 2.62 -3.424729671e+00 -3.886029565e+00 -4.008090405e+00 2.64 -3.369118138e+00 -3.851499969e+00 -3.973803399e+00 2.66 -3.311823429e+00 -3.814237277e+00 -3.934881134e+00 2.68 -3.253320263e+00 -3.774548970e+00 -3.893466394e+00 2.70 -3.194112197e+00 -3.732766905e+00 -3.852151031e+00 2.72 -3.134724702e+00 -3.689200651e+00 -3.812968084e+00 2.74 -3.075659461e+00 -3.644153913e+00 -3.776662865e+00 2.76 -3.017319162e+00 -3.597958102e+00 -3.742704344e+00 2.78 -2.960073396e+00 -3.550969237e+00 -3.709947048e+00 2.80 -2.904138926e+00 -3.503565219e+00 -3.677398138e+00 2.82 -2.849355686e+00 -3.456089234e+00 -3.644501624e+00 2.84 -2.795398235e+00 -3.408681155e+00 -3.610873271e+00 2.86 -2.741892226e+00 -3.361448002e+00 -3.576343396e+00 2.88 -2.688430685e+00 -3.314513973e+00 -3.540780707e+00 2.90 -2.634561852e+00 -3.268006829e+00 -3.504072599e+00 2.92 -2.579775892e+00 -3.221980971e+00 -3.466124725e+00 2.94 -2.523493193e+00 -3.176437410e+00 -3.426859561e+00 2.96 -2.465060900e+00 -3.131334451e+00 -3.386214951e+00 2.98 -2.403769657e+00 -3.086483245e+00 -3.344142620e+00 3.00 -2.338929978e+00 -3.041627785e+00 -3.300606658e+00 3.02 -2.270018328e+00 -2.996510545e+00 -3.255581988e+00 3.04 -2.196814550e+00 -2.950868700e+00 -3.209053317e+00 3.06 -2.119791790e+00 -2.904424819e+00 -3.161009782e+00 3.08 -2.040421542e+00 -2.856882625e+00 -3.111445141e+00 3.10 -1.961304784e+00 -2.807925681e+00 -3.060367474e+00 3.12 -1.885785053e+00 -2.757233074e+00 -3.007835726e+00 3.14 -1.816913051e+00 -2.704538223e+00 -2.954049910e+00 3.16 -1.756235281e+00 -2.649571932e+00 -2.899244220e+00 3.18 -1.703328818e+00 -2.592087618e+00 -2.843640095e+00 3.20 -1.656343550e+00 -2.531959331e+00 -2.787446202e+00 3.22 -1.612993097e+00 -2.469198594e+00 -2.730869766e+00 3.24 -1.571328968e+00 -2.404118735e+00 -2.674125302e+00 3.26 -1.530066423e+00 -2.337449760e+00 -2.617436257e+00 3.28 -1.488594804e+00 -2.270379059e+00 -2.561029621e+00 3.30 -1.446679189e+00 -2.204462243e+00 -2.505132565e+00 3.32 -1.404099958e+00 -2.141292369e+00 -2.449971402e+00 3.34 -1.360646139e+00 -2.082028863e+00 -2.395770205e+00 3.36 -1.316197036e+00 -2.027070028e+00 -2.342732644e+00 3.38 -1.270785620e+00 -1.976087618e+00 -2.291029593e+00 3.40 -1.224681332e+00 -1.928335368e+00 -2.240795437e+00 3.42 -1.178434162e+00 -1.882977271e+00 -2.192072194e+00 3.44 -1.132649820e+00 -1.839238534e+00 -2.144686625e+00 3.46 -1.090015744e+00 -1.796571181e+00 -2.098399974e+00 3.48 -1.041869895e+00 -1.754670690e+00 -2.052954088e+00 3.50 -9.980625212e-01 -1.713351245e+00 -2.008066084e+00 3.52 -9.637510460e-01 -1.672411346e+00 -1.963421749e+00 3.54 -9.346936132e-01 -1.631609097e+00 -1.918667497e+00 3.56 -9.077599832e-01 -1.590649432e+00 -1.873400786e+00 3.58 -8.813483048e-01 -1.549188203e+00 -1.827159156e+00 3.60 -8.548730145e-01 -1.506824265e+00 -1.779408658e+00 3.62 -8.281217624e-01 -1.463091182e+00 -1.729533480e+00 3.64 -8.008729309e-01 -1.417452675e+00 -1.676830616e+00 3.66 -7.728560292e-01 -1.369307603e+00 -1.620518698e+00 3.68 -7.437741063e-01 -1.318013331e+00 -1.559790713e+00 3.70 -7.133494195e-01 -1.262941460e+00 -1.493877914e+00 3.72 -6.813941225e-01 -1.203597007e+00 -1.422192418e+00 3.74 -6.479144516e-01 -1.139836231e+00 -1.344619995e+00 3.76 -6.131955480e-01 -1.072051385e+00 -1.261752912e+00 3.78 -5.779250353e-01 -1.001370639e+00 -1.175143893e+00 3.80 -5.431764097e-01 -9.297775817e-01 -1.087455244e+00 3.82 -5.103184977e-01 -8.599922863e-01 -1.002270231e+00 3.84 -4.807086377e-01 -7.951459619e-01 -9.234512579e-01 3.86 -4.552952415e-01 -7.383951783e-01 -8.547831151e-01 3.88 -4.338048600e-01 -6.837531069e-01 -7.955898953e-01 3.90 -4.166928580e-01 -6.399623522e-01 -7.415853572e-01 3.92 -4.033692491e-01 -6.086473143e-01 -7.025962768e-01 3.94 -3.927628197e-01 -5.863052560e-01 -6.754234993e-01 3.96 -3.838826479e-01 -5.691329723e-01 -6.548636812e-01 3.98 -3.761787712e-01 -5.544603656e-01 -6.373831319e-01 4.00 -3.692556410e-01 -5.408418128e-01 -6.210932610e-01 4.02 -3.626762973e-01 -5.278844990e-01 -6.053948766e-01 4.04 -3.561921001e-01 -5.154742103e-01 -5.902537870e-01 4.06 -3.496255429e-01 -5.035082917e-01 -5.756714556e-01 4.08 -3.428510256e-01 -4.919123171e-01 -5.616512455e-01 4.10 -3.357843642e-01 -4.806206582e-01 -5.481773226e-01 4.12 -3.283741078e-01 -4.695831396e-01 -5.352313060e-01 4.14 -3.205943741e-01 -4.587509163e-01 -5.227765950e-01 4.16 -3.124389576e-01 -4.480867693e-01 -5.107783607e-01 4.18 -3.039165007e-01 -4.375748507e-01 -4.992219128e-01 4.20 -2.950465529e-01 -4.272049603e-01 -4.880922053e-01 4.22 -2.858563677e-01 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-1.204758407e-01 -2.561256011e-01 -3.370531597e-01 4.60 -1.128938496e-01 -2.472056253e-01 -3.304985951e-01 4.62 -1.053644417e-01 -2.379705486e-01 -3.236522217e-01 4.64 -9.782944155e-02 -2.285440461e-01 -3.165054006e-01 4.66 -9.022253865e-02 -2.191339436e-01 -3.090600990e-01 4.68 -8.247172104e-02 -2.099998358e-01 -3.013264263e-01 4.70 -7.450537659e-02 -2.013820047e-01 -2.933205825e-01 4.72 -6.626458886e-02 -1.934213127e-01 -2.850631578e-01 4.74 -5.772447655e-02 -1.861181699e-01 -2.765777274e-01 4.76 -4.892588602e-02 -1.793272850e-01 -2.678499669e-01 4.78 -4.001302845e-02 -1.728796379e-01 -2.589170479e-01 4.80 -3.126131793e-02 -1.666458742e-01 -2.498690723e-01 4.82 -2.306744936e-02 -1.605284278e-01 -2.407804921e-01 4.84 -1.587646437e-02 -1.544749367e-01 -2.317122720e-01 4.86 -1.005449191e-02 -1.484758310e-01 -2.227137465e-01 4.88 -5.766224211e-03 -1.425494733e-01 -2.138242100e-01 4.90 -2.930111925e-03 -1.367161793e-01 -2.050742690e-01 4.92 -1.273592021e-03 -1.309913237e-01 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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 0.000000000e+00 0.000000000e+00 0.000000000e+00