# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Bonny-G-Pasianot-R-C-Terentyev-D-Malerba-L--Fe-Cr # implementation = 2011--Bonny-G--Fe-Cr--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 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 nan nan nan 0.86 9.836716862e+02 nan nan 0.88 8.968243863e+02 nan nan 0.90 8.185221046e+02 nan nan 0.92 7.476429888e+02 nan nan 0.94 6.832305584e+02 nan nan 0.96 6.245090852e+02 8.894836212e+02 9.979823288e+02 0.98 5.709579166e+02 8.182539763e+02 9.178917204e+02 1.00 5.221612658e+02 7.537990834e+02 8.451250918e+02 1.02 4.776242344e+02 6.951288673e+02 7.786426483e+02 1.04 4.368937602e+02 6.414071633e+02 7.176045506e+02 1.06 3.996373523e+02 5.920806408e+02 6.615972709e+02 1.08 3.655232280e+02 5.466085572e+02 6.102206682e+02 1.10 3.341758566e+02 5.045797059e+02 5.631054931e+02 1.12 3.053577835e+02 4.656163964e+02 5.199065902e+02 1.14 2.788505225e+02 4.293807898e+02 4.802794962e+02 1.16 2.544568216e+02 3.956848482e+02 4.438683332e+02 1.18 2.319746156e+02 3.643747269e+02 4.102526533e+02 1.20 2.112168327e+02 3.352864582e+02 3.791322580e+02 1.22 1.920180049e+02 3.082686773e+02 3.502578734e+02 1.24 1.742655758e+02 2.831743862e+02 3.233867243e+02 1.26 1.578659031e+02 2.598243326e+02 2.982959389e+02 1.28 1.427410687e+02 2.381074786e+02 2.748782977e+02 1.30 1.288199670e+02 2.179241663e+02 2.530617260e+02 1.32 1.160316153e+02 1.991872277e+02 2.327446834e+02 1.34 1.043040298e+02 1.818130224e+02 2.138352905e+02 1.36 9.356589233e+01 1.657192960e+02 1.962579126e+02 1.38 8.373873152e+01 1.508214003e+02 1.799323026e+02 1.40 7.474444209e+01 1.370394419e+02 1.647745315e+02 1.42 6.651527032e+01 1.242985027e+02 1.507080722e+02 1.44 5.899650726e+01 1.125341696e+02 1.376399312e+02 1.46 5.213963289e+01 1.016890798e+02 1.255010184e+02 1.48 4.589721289e+01 9.170720479e+01 1.142294344e+02 1.50 4.022624816e+01 8.253672501e+01 1.037663105e+02 1.52 3.508979776e+01 7.412944056e+01 9.406344206e+01 1.54 3.045321214e+01 6.643922435e+01 8.508020944e+01 1.56 2.628404495e+01 5.941957198e+01 7.677810263e+01 1.58 2.255226022e+01 5.302351229e+01 6.911825773e+01 1.60 1.922918927e+01 4.720356979e+01 6.205731255e+01 1.62 1.628405926e+01 4.191468569e+01 5.555436591e+01 1.64 1.366763515e+01 3.711580169e+01 4.957225508e+01 1.66 1.132824491e+01 3.276817645e+01 4.407854719e+01 1.68 9.246645700e+00 2.883537408e+01 3.904485899e+01 1.70 7.408109778e+00 2.528289590e+01 3.444435853e+01 1.72 5.802980976e+00 2.207812051e+01 3.025227530e+01 1.74 4.423832479e+00 1.918940148e+01 2.644578214e+01 1.76 3.247544417e+00 1.658128842e+01 2.300220312e+01 1.78 2.251476146e+00 1.421960884e+01 1.989791795e+01 1.80 1.416592586e+00 1.207849652e+01 1.710905859e+01 1.82 7.240963490e-01 1.014387890e+01 1.460905573e+01 1.84 1.517603436e-01 8.405969741e+00 1.236139127e+01 1.86 -3.227447878e-01 6.850844780e+00 1.034603559e+01 1.88 -7.216458480e-01 5.474777416e+00 8.550278474e+00 1.90 -1.066459345e+00 4.267253094e+00 6.956156632e+00 1.92 -1.376368165e+00 3.216963521e+00 5.549356697e+00 1.94 -1.667718296e+00 2.311099949e+00 4.327216683e+00 1.96 -1.943564577e+00 1.535417525e+00 3.273929409e+00 1.98 -2.201284895e+00 8.749856659e-01 2.373168433e+00 2.00 -2.438639067e+00 3.152054185e-01 1.609125024e+00 2.02 -2.657476156e+00 -1.646031321e-01 9.559072536e-01 2.04 -2.859092974e+00 -5.824323845e-01 3.905223258e-01 2.06 -3.041885046e+00 -9.477196743e-01 -9.802056378e-02 2.08 -3.204998101e+00 -1.269420036e+00 -5.207357558e-01 2.10 -3.347978166e+00 -1.555779963e+00 -8.884267800e-01 2.12 -3.472284554e+00 -1.814488011e+00 -1.211657505e+00 2.14 -3.579968310e+00 -2.052974522e+00 -1.500846408e+00 2.16 -3.671964083e+00 -2.278343887e+00 -1.766922096e+00 2.18 -3.748728837e+00 -2.493084309e+00 -2.014926376e+00 2.20 -3.810771944e+00 -2.695312136e+00 -2.243022608e+00 2.22 -3.858773887e+00 -2.883304146e+00 -2.449694227e+00 2.24 -3.894251376e+00 -3.056857590e+00 -2.636179841e+00 2.26 -3.918939665e+00 -3.216090778e+00 -2.804345574e+00 2.28 -3.934266565e+00 -3.360694518e+00 -2.955977892e+00 2.30 -3.941499348e+00 -3.490545879e+00 -3.092800744e+00 2.32 -3.941679567e+00 -3.605736436e+00 -3.216177711e+00 2.34 -3.935246319e+00 -3.705749121e+00 -3.326339536e+00 2.36 -3.922281318e+00 -3.790637287e+00 -3.424014407e+00 2.38 -3.902848104e+00 -3.861373987e+00 -3.510569458e+00 2.40 -3.877025035e+00 -3.919034561e+00 -3.587338429e+00 2.42 -3.844865978e+00 -3.964605170e+00 -3.655347798e+00 2.44 -3.806355981e+00 -3.998835932e+00 -3.715192310e+00 2.46 -3.761470984e+00 -4.022350076e+00 -3.767131021e+00 2.48 -3.710464167e+00 -4.035754495e+00 -3.811290942e+00 2.50 -3.653848305e+00 -4.039694701e+00 -3.847784933e+00 2.52 -3.592185433e+00 -4.034879380e+00 -3.876825142e+00 2.54 -3.526218345e+00 -4.022313430e+00 -3.899059343e+00 2.56 -3.456764945e+00 -4.003062361e+00 -3.915235521e+00 2.58 -3.384640797e+00 -3.978165230e+00 -3.926090430e+00 2.60 -3.310656270e+00 -3.948532336e+00 -3.932314639e+00 2.62 -3.235581211e+00 -3.914751954e+00 -3.934234243e+00 2.64 -3.160037525e+00 -3.877110623e+00 -3.931657025e+00 2.66 -3.084606666e+00 -3.835821676e+00 -3.924460914e+00 2.68 -3.009864254e+00 -3.791095503e+00 -3.912602647e+00 2.70 -2.936375046e+00 -3.743136429e+00 -3.896058967e+00 2.72 -2.864477626e+00 -3.692166473e+00 -3.874841777e+00 2.74 -2.794130846e+00 -3.638516751e+00 -3.849150507e+00 2.76 -2.725257860e+00 -3.582542809e+00 -3.819259919e+00 2.78 -2.657779572e+00 -3.524596731e+00 -3.785441190e+00 2.80 -2.591614846e+00 -3.465033590e+00 -3.747958539e+00 2.82 -2.526675540e+00 -3.404194225e+00 -3.707048797e+00 2.84 -2.462850989e+00 -3.342360347e+00 -3.662859708e+00 2.86 -2.400027910e+00 -3.279796036e+00 -3.615511897e+00 2.88 -2.338101139e+00 -3.216696054e+00 -3.565119569e+00 2.90 -2.276965197e+00 -3.153069191e+00 -3.511790545e+00 2.92 -2.216513185e+00 -3.088908698e+00 -3.455625475e+00 2.94 -2.156636593e+00 -3.024179984e+00 -3.396718100e+00 2.96 -2.097224563e+00 -2.958836788e+00 -3.335160920e+00 2.98 -2.038165167e+00 -2.892830155e+00 -3.271038278e+00 3.00 -1.979346088e+00 -2.826105189e+00 -3.204398178e+00 3.02 -1.920614142e+00 -2.758637515e+00 -3.135309914e+00 3.04 -1.861750606e+00 -2.690540687e+00 -3.064049445e+00 3.06 -1.802717313e+00 -2.621961523e+00 -2.990943019e+00 3.08 -1.743576752e+00 -2.553045291e+00 -2.916315879e+00 3.10 -1.684431155e+00 -2.483935835e+00 -2.840498326e+00 3.12 -1.625412816e+00 -2.414775699e+00 -2.763821367e+00 3.14 -1.566647012e+00 -2.345706229e+00 -2.686614582e+00 3.16 -1.508136257e+00 -2.276867675e+00 -2.609206245e+00 3.18 -1.449857578e+00 -2.208399276e+00 -2.531923444e+00 3.20 -1.391710025e+00 -2.140439343e+00 -2.455092180e+00 3.22 -1.333585317e+00 -2.073134457e+00 -2.379037297e+00 3.24 -1.275503106e+00 -2.006701604e+00 -2.304081989e+00 3.26 -1.217616161e+00 -1.941388468e+00 -2.230548359e+00 3.28 -1.160095926e+00 -1.877408540e+00 -2.158757660e+00 3.30 -1.103056291e+00 -1.814913337e+00 -2.089030372e+00 3.32 -1.046701858e+00 -1.754021556e+00 -2.021622843e+00 3.34 -9.912587439e-01 -1.694714390e+00 -1.956538457e+00 3.36 -9.369774679e-01 -1.636955193e+00 -1.893723076e+00 3.38 -8.841170006e-01 -1.580708248e+00 -1.833056600e+00 3.40 -8.329152937e-01 -1.525930517e+00 -1.774324248e+00 3.42 -7.835702082e-01 -1.472555304e+00 -1.717321146e+00 3.44 -7.360242247e-01 -1.420440866e+00 -1.661874110e+00 3.46 -6.902223127e-01 -1.369458570e+00 -1.607836308e+00 3.48 -6.462411624e-01 -1.319439441e+00 -1.555082561e+00 3.50 -6.042383838e-01 -1.270200139e+00 -1.503497535e+00 3.52 -5.644010436e-01 -1.221599916e+00 -1.452913211e+00 3.54 -5.268714253e-01 -1.173566717e+00 -1.403094095e+00 3.56 -4.917445099e-01 -1.126077659e+00 -1.353806416e+00 3.58 -4.590954976e-01 -1.079072415e+00 -1.304754539e+00 3.60 -4.289345166e-01 -1.032409291e+00 -1.255662743e+00 3.62 -4.011972390e-01 -9.860193102e-01 -1.206350338e+00 3.64 -3.757907696e-01 -9.398630334e-01 -1.156726240e+00 3.66 -3.526443246e-01 -8.939266628e-01 -1.106735409e+00 3.68 -3.316078637e-01 -8.482475534e-01 -1.056264877e+00 3.70 -3.121469517e-01 -8.028846912e-01 -1.005260790e+00 3.72 -2.937713627e-01 -7.579153681e-01 -9.537685651e-01 3.74 -2.762438557e-01 -7.134826286e-01 -9.019850928e-01 3.76 -2.593804246e-01 -6.697449365e-01 -8.501558857e-01 3.78 -2.427398041e-01 -6.267698847e-01 -7.985391561e-01 3.80 -2.265399440e-01 -5.845562040e-01 -7.473911671e-01 3.82 -2.117736616e-01 -5.431475315e-01 -6.969616400e-01 3.84 -1.990522975e-01 -5.026217922e-01 -6.473413914e-01 3.86 -1.860754924e-01 -4.630884523e-01 -5.985763178e-01 3.88 -1.709874581e-01 -4.246718281e-01 -5.507728688e-01 3.90 -1.532813519e-01 -3.874804085e-01 -5.041039100e-01 3.92 -1.333903088e-01 -3.514050156e-01 -4.587703058e-01 3.94 -1.133644231e-01 -3.169285068e-01 -4.149701453e-01 3.96 -9.473897479e-02 -2.862999423e-01 -3.725755160e-01 3.98 -7.826414064e-02 -2.566046725e-01 -3.327250158e-01 4.00 -6.419434605e-02 -2.223351379e-01 -2.983078866e-01 4.02 -5.249082477e-02 -1.839773870e-01 -2.597070908e-01 4.04 -4.295875713e-02 -1.474822694e-01 -2.141293820e-01 4.06 -3.534193376e-02 -1.169328313e-01 -1.705514069e-01 4.08 -2.936901639e-02 -9.329605522e-02 -1.354346190e-01 4.10 -2.477509316e-02 -7.608634868e-02 -1.097715344e-01 4.12 -2.131198336e-02 -6.425259642e-02 -9.230778653e-02 4.14 -1.874923500e-02 -5.571829463e-02 -7.984443479e-02 4.16 -1.687048973e-02 -4.942554873e-02 -7.074250910e-02 4.18 -1.546839936e-02 -4.469427452e-02 -6.396203854e-02 4.20 -1.434003291e-02 -4.087754376e-02 -5.852772882e-02 4.22 -1.331675978e-02 -3.744302661e-02 -5.364163096e-02 4.24 -1.236173080e-02 -3.427387197e-02 -4.912969973e-02 4.26 -1.147097663e-02 -3.135674165e-02 -4.497320918e-02 4.28 -1.064057907e-02 -2.867832923e-02 -4.115343806e-02 4.30 -9.866570094e-03 -2.622533471e-02 -3.765167087e-02 4.32 -9.145015291e-03 -2.398439808e-02 -3.444919782e-02 4.34 -8.472139353e-03 -2.194228903e-02 -3.152731482e-02 4.36 -7.844942063e-03 -2.008567263e-02 -2.886732338e-02 4.38 -7.261483339e-03 -1.840058949e-02 -2.645053059e-02 4.40 -6.719907017e-03 -1.687446057e-02 -2.425824914e-02 4.42 -6.216473420e-03 -1.549446109e-02 -2.227179679e-02 4.44 -5.749631554e-03 -1.423847166e-02 -2.047249714e-02 4.46 -5.319555737e-03 -1.309328242e-02 -1.884167859e-02 4.48 -4.925545053e-03 -1.203525876e-02 -1.736067477e-02 4.50 -4.566413840e-03 -1.103440693e-02 -1.601082450e-02 4.52 -4.241612479e-03 -1.009223654e-02 -1.477526916e-02 4.54 -3.945314657e-03 -9.239660904e-03 -1.364434522e-02 4.56 -3.671919824e-03 -8.487451519e-03 -1.261019157e-02 4.58 -3.401310405e-03 -7.829106041e-03 -1.166495159e-02 4.60 -3.100941434e-03 -7.249430274e-03 -1.080077278e-02 4.62 -2.752051867e-03 -6.721658274e-03 -1.000980748e-02 4.64 -2.358336491e-03 -6.237484661e-03 -9.284214986e-03 4.66 -1.969696314e-03 -5.791680655e-03 -8.616153036e-03 4.68 -1.628584918e-03 -5.379022711e-03 -7.997787170e-03 4.70 -1.358833406e-03 -4.994292874e-03 -7.421291287e-03 4.72 -1.163881902e-03 -4.633008909e-03 -6.879942821e-03 4.74 -1.034757778e-03 -4.293681451e-03 -6.371508490e-03 4.76 -9.390059796e-04 -3.975542974e-03 -5.894837733e-03 4.78 -8.501390873e-04 -3.677850753e-03 -5.448817170e-03 4.80 -7.678518036e-04 -3.399861029e-03 -5.032331810e-03 4.82 -6.918910665e-04 -3.140795286e-03 -4.644214542e-03 4.84 -6.220038142e-04 -2.899958082e-03 -4.283422895e-03 4.86 -5.579369849e-04 -2.676577047e-03 -3.948798787e-03 4.88 -4.994375167e-04 -2.469850551e-03 -3.639140467e-03 4.90 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