# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Choi-W-M-Kim-Y-Seol-D-Lee-B-J--Cr-Mn # implementation = 2017--Choi-W-M--Cr-Mn--LAMMPS--ipr1 # composition = CrMn3 # 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 4.339037057e+02 nan nan 0.86 4.033803951e+02 nan nan 0.88 3.748709652e+02 nan nan 0.90 3.482483378e+02 nan nan 0.92 3.233931659e+02 4.113552041e+02 nan 0.94 3.001933767e+02 3.840740528e+02 4.365237689e+02 0.96 2.785437511e+02 3.585013935e+02 4.087856952e+02 0.98 2.583455466e+02 3.345339449e+02 3.827066553e+02 1.00 2.395060680e+02 3.120745064e+02 3.581912381e+02 1.02 2.219382980e+02 2.910316078e+02 3.351493603e+02 1.04 2.055605649e+02 2.713191790e+02 3.134959749e+02 1.06 1.902962281e+02 2.528562381e+02 2.931507963e+02 1.08 1.760733817e+02 2.355665980e+02 2.740380580e+02 1.10 1.628245703e+02 2.193785889e+02 2.560862639e+02 1.12 1.504864911e+02 2.042247959e+02 2.392279247e+02 1.14 1.389997731e+02 1.900418119e+02 2.233993391e+02 1.16 1.283087708e+02 1.767700056e+02 2.085403890e+02 1.18 1.183613369e+02 1.643533011e+02 1.945943447e+02 1.20 1.091086082e+02 1.527389717e+02 1.815076801e+02 1.22 1.005048054e+02 1.418774443e+02 1.692298988e+02 1.24 9.250704325e+01 1.317221152e+02 1.577133520e+02 1.26 8.507515432e+01 1.222291759e+02 1.469130733e+02 1.28 7.817154437e+01 1.133574510e+02 1.367866655e+02 1.30 7.176104747e+01 1.050682434e+02 1.272941604e+02 1.32 6.581072832e+01 9.732518918e+01 1.183978825e+02 1.34 6.028974197e+01 9.009412028e+01 1.100623205e+02 1.36 5.516920787e+01 8.334293538e+01 1.022540057e+02 1.38 5.042209090e+01 7.704147805e+01 9.494139697e+01 1.40 4.602308922e+01 7.116142198e+01 8.809477252e+01 1.42 4.194852853e+01 6.567616299e+01 8.168613262e+01 1.44 3.817626237e+01 6.056071776e+01 7.568912932e+01 1.46 3.468557623e+01 5.579162709e+01 7.007894486e+01 1.48 3.145706365e+01 5.134686510e+01 6.483219118e+01 1.50 2.847255929e+01 4.720575411e+01 5.992683108e+01 1.52 2.571509977e+01 4.334888441e+01 5.534210346e+01 1.54 2.316884766e+01 3.975803876e+01 5.105845264e+01 1.56 2.081901890e+01 3.641612124e+01 4.705746099e+01 1.58 1.865181487e+01 3.330709024e+01 4.332178564e+01 1.60 1.665435861e+01 3.041589537e+01 3.983509848e+01 1.62 1.481463533e+01 2.772841805e+01 3.658202928e+01 1.64 1.312143646e+01 2.523141531e+01 3.354810283e+01 1.66 1.156430742e+01 2.291246662e+01 3.071966342e+01 1.68 1.013349914e+01 2.075992509e+01 2.808386239e+01 1.70 8.819950715e+00 1.876287109e+01 2.562862215e+01 1.72 7.615254302e+00 1.691106832e+01 2.334259094e+01 1.74 6.511564051e+00 1.519492234e+01 2.121510020e+01 1.76 5.501556599e+00 1.360544170e+01 1.923612443e+01 1.78 4.578398546e+00 1.213420129e+01 1.739624350e+01 1.80 3.735715783e+00 1.077330786e+01 1.568660720e+01 1.82 2.967564658e+00 9.515367582e+00 1.409890153e+01 1.84 2.268404788e+00 8.353455591e+00 1.262531697e+01 1.86 1.633073518e+00 7.281087266e+00 1.125851878e+01 1.88 1.056761862e+00 6.292191282e+00 9.991619823e+00 1.90 5.349918998e-01 5.381084857e+00 8.818178760e+00 1.92 6.359551271e-02 4.542449813e+00 7.732172118e+00 1.94 -3.613063417e-01 3.771309335e+00 6.727938269e+00 1.96 -7.433548291e-01 3.063006886e+00 5.800155230e+00 1.98 -1.085974425e+00 2.413186416e+00 4.943821492e+00 2.00 -1.392339379e+00 1.817773776e+00 4.154237852e+00 2.02 -1.665387736e+00 1.272959230e+00 3.426990230e+00 2.04 -1.907838103e+00 7.751810345e-01 2.757933395e+00 2.06 -2.122205260e+00 3.211099921e-01 2.143175572e+00 2.08 -2.310814697e+00 -9.236504848e-02 1.579063877e+00 2.10 -2.475816146e+00 -4.681508271e-01 1.062170543e+00 2.12 -2.619196175e+00 -8.089624747e-01 5.892798910e-01 2.14 -2.742789914e+00 -1.117335542e+00 1.573760176e-01 2.16 -2.848291957e+00 -1.395637289e+00 -2.363688371e-01 2.18 -2.937266508e+00 -1.646083473e+00 -5.946146355e-01 2.20 -3.011156820e+00 -1.870757533e+00 -9.198920478e-01 2.22 -3.071293968e+00 -2.071587105e+00 -1.214575744e+00 2.24 -3.118905007e+00 -2.250366486e+00 -1.480882282e+00 2.26 -3.155117212e+00 -2.408768086e+00 -1.720880226e+00 2.28 -3.180927927e+00 -2.548350253e+00 -1.936499629e+00 2.30 -3.197232981e+00 -2.670564611e+00 -2.129540921e+00 2.32 -3.204863830e+00 -2.776762944e+00 -2.301683248e+00 2.34 -3.204592230e+00 -2.868203651e+00 -2.454492289e+00 2.36 -3.197134025e+00 -2.946057790e+00 -2.589427580e+00 2.38 -3.183152695e+00 -3.011414754e+00 -2.707849386e+00 2.40 -3.163262692e+00 -3.065287582e+00 -2.811025137e+00 2.42 -3.138032570e+00 -3.108617941e+00 -2.900135462e+00 2.44 -3.107987926e+00 -3.142280789e+00 -2.976279842e+00 2.46 -3.073614156e+00 -3.167088751e+00 -3.040481907e+00 2.48 -3.035359036e+00 -3.183796203e+00 -3.093694396e+00 2.50 -2.993635156e+00 -3.193103114e+00 -3.136803809e+00 2.52 -2.948822189e+00 -3.195658297e+00 -3.170634262e+00 2.54 -2.901269030e+00 -3.192048882e+00 -3.195930724e+00 2.56 -2.851295798e+00 -3.182801281e+00 -3.213359587e+00 2.58 -2.799195716e+00 -3.168404792e+00 -3.223543219e+00 2.60 -2.745236881e+00 -3.149315295e+00 -3.227064735e+00 2.62 -2.689663927e+00 -3.125957228e+00 -3.224470239e+00 2.64 -2.632699593e+00 -3.098725455e+00 -3.216270951e+00 2.66 -2.574546207e+00 -3.067987018e+00 -3.202945208e+00 2.68 -2.515387092e+00 -3.034082793e+00 -3.184940368e+00 2.70 -2.455387909e+00 -2.997329040e+00 -3.162674602e+00 2.72 -2.394697944e+00 -2.958018867e+00 -3.136538590e+00 2.74 -2.333451347e+00 -2.916423604e+00 -3.106897127e+00 2.76 -2.271768354e+00 -2.872794097e+00 -3.074090637e+00 2.78 -2.209756476e+00 -2.827361919e+00 -3.038436603e+00 2.80 -2.147511702e+00 -2.780340514e+00 -3.000230925e+00 2.82 -2.085119703e+00 -2.731926265e+00 -2.959749197e+00 2.84 -2.022657078e+00 -2.682299511e+00 -2.917247911e+00 2.86 -1.960192645e+00 -2.631625485e+00 -2.872965605e+00 2.88 -1.897788798e+00 -2.580055218e+00 -2.827123932e+00 2.90 -1.835502946e+00 -2.527726380e+00 -2.779928686e+00 2.92 -1.773389058e+00 -2.474764079e+00 -2.731570755e+00 2.94 -1.711499300e+00 -2.421281630e+00 -2.682227032e+00 2.96 -1.649885799e+00 -2.367381284e+00 -2.632061270e+00 2.98 -1.588602491e+00 -2.313154939e+00 -2.581224890e+00 3.00 -1.527707062e+00 -2.258684832e+00 -2.529857742e+00 3.02 -1.467262918e+00 -2.204044237e+00 -2.478088827e+00 3.04 -1.407341126e+00 -2.149298157e+00 -2.426036972e+00 3.06 -1.348022242e+00 -2.094504044e+00 -2.373811472e+00 3.08 -1.289397888e+00 -2.039712561e+00 -2.321512694e+00 3.10 -1.231571947e+00 -1.984968386e+00 -2.269232644e+00 3.12 -1.174661186e+00 -1.930311097e+00 -2.217055663e+00 3.14 -1.118795138e+00 -1.875776140e+00 -2.165087193e+00 3.16 -1.064115061e+00 -1.821395922e+00 -2.113607313e+00 3.18 -1.010771820e+00 -1.767201018e+00 -2.062797121e+00 3.20 -9.589226258e-01 -1.713221530e+00 -2.011959197e+00 3.22 -9.087266282e-01 -1.659488601e+00 -1.961537488e+00 3.24 -8.603394891e-01 -1.606036060e+00 -1.911588993e+00 3.26 -8.139072055e-01 -1.552902211e+00 -1.862155631e+00 3.28 -7.695595696e-01 -1.500131683e+00 -1.813274827e+00 3.30 -7.274037634e-01 -1.447777300e+00 -1.764979823e+00 3.32 -6.875186469e-01 -1.395901843e+00 -1.717299982e+00 3.34 -6.499502804e-01 -1.344579563e+00 -1.670261058e+00 3.36 -6.147091484e-01 -1.293897270e+00 -1.623885467e+00 3.38 -5.817693931e-01 -1.243954790e+00 -1.578192534e+00 3.40 -5.510701697e-01 -1.194864568e+00 -1.533198723e+00 3.42 -5.225190184e-01 -1.146750235e+00 -1.488917867e+00 3.44 -4.959969392e-01 -1.099743991e+00 -1.445361370e+00 3.46 -4.713647005e-01 -1.053982767e+00 -1.402538411e+00 3.48 -4.484698157e-01 -1.009603248e+00 -1.360456128e+00 3.50 -4.271535995e-01 -9.667360170e-01 -1.319119800e+00 3.52 -4.072577654e-01 -9.254992127e-01 -1.278533012e+00 3.54 -3.886301252e-01 -8.859922473e-01 -1.238697816e+00 3.56 -3.711290873e-01 -8.482901829e-01 -1.199614890e+00 3.58 -3.546268029e-01 -8.124393625e-01 -1.161283674e+00 3.60 -3.390105888e-01 -7.784547840e-01 -1.123702518e+00 3.62 -3.242569153e-01 -7.463195212e-01 -1.086868810e+00 3.64 -3.118758108e-01 -7.159862606e-01 -1.050779105e+00 3.66 -3.048426880e-01 -6.873807778e-01 -1.015429248e+00 3.68 -2.968867744e-01 -6.604069620e-01 -9.808144925e-01 3.70 -2.858784959e-01 -6.349528500e-01 -9.469296098e-01 3.72 -2.752359091e-01 -6.108970639e-01 -9.137690024e-01 3.74 -2.649488964e-01 -5.881150672e-01 -8.813268061e-01 3.76 -2.550075017e-01 -5.664847421e-01 -8.495969914e-01 3.78 -2.454019369e-01 -5.458909276e-01 -8.185734600e-01 3.80 -2.361225864e-01 -5.262287155e-01 -7.882501361e-01 3.82 -2.271600123e-01 -5.073914629e-01 -7.586210544e-01 3.84 -2.185049572e-01 -4.881428579e-01 -7.296804418e-01 3.86 -2.101483476e-01 -4.635801723e-01 -7.014227937e-01 3.88 -2.020812961e-01 -4.296144772e-01 -6.738429434e-01 3.90 -1.942951031e-01 -4.021238300e-01 -6.469361245e-01 3.92 -1.867812578e-01 -3.886443356e-01 -6.206980239e-01 3.94 -1.795296710e-01 -3.755740351e-01 -5.951248252e-01 3.96 -1.710614793e-01 -3.629027096e-01 -5.702132407e-01 3.98 -1.505676043e-01 -3.506202758e-01 -5.459605306e-01 4.00 -9.897312677e-02 -3.387167862e-01 -5.223645075e-01 4.02 -2.094079271e-02 -3.271824335e-01 -4.994235257e-01 4.04 -1.101957019e-02 -3.160075550e-01 -4.771364519e-01 4.06 -9.955786706e-03 -3.051826382e-01 -4.555026186e-01 4.08 -8.943701910e-03 -2.946983256e-01 -4.345217569e-01 4.10 -7.981415115e-03 -2.845454182e-01 -4.141939094e-01 4.12 -7.067076736e-03 -2.747148797e-01 -3.945193225e-01 4.14 -6.198887876e-03 -2.651978387e-01 -3.754983195e-01 4.16 -5.375099839e-03 -2.559855916e-01 -3.571311541e-01 4.18 -4.594013573e-03 -2.470696043e-01 -3.394178484e-01 4.20 -3.853979072e-03 -2.384415136e-01 -3.223580166e-01 4.22 -3.153394705e-03 -2.300931278e-01 -3.059506795e-01 4.24 -2.490706525e-03 -2.220164280e-01 -2.901940738e-01 4.26 -1.864407518e-03 -2.142035679e-01 -2.750854619e-01 4.28 -1.273036830e-03 -2.066468735e-01 -2.606209485e-01 4.30 -7.151789584e-04 -1.993388431e-01 -2.467953098e-01 4.32 -1.894629199e-04 -1.922721465e-01 -2.336018424e-01 4.34 3.054386046e-04 -1.854396236e-01 -2.210322382e-01 4.36 7.708101427e-04 -1.788342842e-01 -2.090764904e-01 4.38 1.207894318e-03 -1.724493054e-01 -1.977228368e-01 4.40 1.617892749e-03 -1.662780310e-01 -1.869577424e-01 4.42 1.995565791e-03 -1.599049845e-01 -1.762985782e-01 4.44 2.241891302e-03 -1.482839539e-01 -1.601166026e-01 4.46 2.043080644e-03 -1.192456729e-01 -1.255474582e-01 4.48 1.049089712e-03 -6.082301854e-02 -6.177780259e-02 4.50 -2.065980313e-23 -7.774446305e-23 -6.903972160e-23 4.52 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.54 0.000000000e+00 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