# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C # implementation = 2019--Aslam-I--Fe-Mn-Si-C--LAMMPS--ipr1 # composition = C3Mn # 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 nan nan nan 0.88 nan nan nan 0.90 2.516946899e+02 nan nan 0.92 2.304739788e+02 nan nan 0.94 2.110326554e+02 nan nan 0.96 1.932138165e+02 nan nan 0.98 1.768751666e+02 2.103597997e+02 nan 1.00 1.618877195e+02 1.952584493e+02 nan 1.02 1.481338217e+02 1.812681335e+02 2.719256998e+02 1.04 1.355057034e+02 1.683044623e+02 2.535786281e+02 1.06 1.239045278e+02 1.562889351e+02 2.365351603e+02 1.08 1.132395181e+02 1.451487384e+02 2.206956199e+02 1.10 1.034271212e+02 1.348165254e+02 2.059678794e+02 1.12 9.439017647e+01 1.252301790e+02 1.922670471e+02 1.14 8.605704817e+01 1.163325588e+02 1.795151254e+02 1.16 7.836064953e+01 1.080712319e+02 1.676406456e+02 1.18 7.123723679e+01 1.003981947e+02 1.565782842e+02 1.20 6.462472426e+01 9.326958719e+01 1.462684679e+02 1.22 5.845994575e+01 8.664533110e+01 1.366568611e+02 1.24 5.267345549e+01 8.048856194e+01 1.276935439e+02 1.26 4.779702683e+01 7.476524556e+01 1.193324639e+02 1.28 4.536923957e+01 6.944393581e+01 1.115310993e+02 1.30 4.339969854e+01 6.449555816e+01 1.042501589e+02 1.32 3.692432588e+01 5.989321300e+01 9.745331073e+01 1.34 3.839360841e+01 5.561199706e+01 9.110693673e+01 1.36 3.888875971e+01 5.162884044e+01 8.517991066e+01 1.38 3.817945152e+01 4.792235724e+01 7.964339600e+01 1.40 3.647088315e+01 4.452164708e+01 7.454406645e+01 1.42 3.401619810e+01 4.253358432e+01 7.154505976e+01 1.44 3.106115953e+01 4.158578794e+01 7.009045281e+01 1.46 2.782224429e+01 4.089885620e+01 6.901363440e+01 1.48 2.447790032e+01 4.003992732e+01 6.766766803e+01 1.50 2.116702474e+01 3.880364084e+01 6.574675724e+01 1.52 1.799151252e+01 3.712901639e+01 6.316158972e+01 1.54 1.502090197e+01 3.504130676e+01 5.995214718e+01 1.56 1.229782817e+01 3.261219542e+01 5.622803788e+01 1.58 9.843387734e+00 2.993296553e+01 5.212829636e+01 1.60 7.662424238e+00 2.709809707e+01 4.779684018e+01 1.62 5.748115023e+00 2.419543803e+01 4.336781178e+01 1.64 4.085712382e+00 2.130068258e+01 3.895742015e+01 1.66 2.655557097e+00 1.847492416e+01 3.466046280e+01 1.68 1.435424294e+00 1.576413178e+01 3.054985500e+01 1.70 4.022725184e-01 1.319968996e+01 2.667799359e+01 1.72 -4.665112201e-01 1.079927231e+01 2.307912979e+01 1.74 -1.192265022e+00 8.567191698e+00 1.977218619e+01 1.76 -1.794525809e+00 6.492429700e+00 1.676366046e+01 1.78 -2.290748355e+00 4.537206401e+00 1.405038148e+01 1.80 -2.696205801e+00 2.550817820e+00 1.162199004e+01 1.82 -3.024019314e+00 -7.305940044e-01 9.463084158e+00 1.84 -3.285275114e+00 -1.764397350e+00 7.555008332e+00 1.86 -3.489208799e+00 -2.513283829e+00 5.877301128e+00 1.88 -3.643614201e+00 -3.110027882e+00 4.408832354e+00 1.90 -3.755299642e+00 -3.594691689e+00 3.128655039e+00 1.92 -3.830242845e+00 -3.988552626e+00 2.016621767e+00 1.94 -3.873688492e+00 -4.306306422e+00 1.053808557e+00 1.96 -3.890234540e+00 -4.559451291e+00 2.227811314e-01 1.98 -3.883908565e+00 -4.757491579e+00 -4.922633848e-01 2.00 -3.858235272e+00 -4.908451301e+00 -1.105449654e+00 2.02 -3.816296162e+00 -5.019138158e+00 -1.629247165e+00 2.04 -3.760782264e+00 -5.095310930e+00 -2.074543510e+00 2.06 -3.694040715e+00 -5.141807147e+00 -2.450750762e+00 2.08 -3.618115897e+00 -5.162662459e+00 -2.765945867e+00 2.10 -3.534785768e+00 -5.161315631e+00 -3.027163552e+00 2.12 -3.445593920e+00 -5.140793891e+00 -3.240672460e+00 2.14 -3.351877880e+00 -5.103774264e+00 -3.412071889e+00 2.16 -3.254757967e+00 -5.052625081e+00 -3.546362107e+00 2.18 -3.155064763e+00 -4.989441516e+00 -3.648007193e+00 2.20 -3.053504862e+00 -4.916076526e+00 -3.720991435e+00 2.22 -2.950713301e+00 -4.834167919e+00 -3.768869786e+00 2.24 -2.847258764e+00 -4.745162159e+00 -3.794812990e+00 2.26 -2.743648533e+00 -4.650335479e+00 -3.801648085e+00 2.28 -2.640333162e+00 -4.550812565e+00 -3.791894594e+00 2.30 -2.537710907e+00 -4.447583160e+00 -3.767796937e+00 2.32 -2.436131891e+00 -4.341516878e+00 -3.731353489e+00 2.34 -2.335902112e+00 -4.233376361e+00 -3.684342544e+00 2.36 -2.237298316e+00 -4.123829029e+00 -3.628345579e+00 2.38 -2.140579118e+00 -4.013457568e+00 -3.564768092e+00 2.40 -2.045964370e+00 -3.902768439e+00 -3.494856974e+00 2.42 -1.953636259e+00 -3.792160291e+00 -3.419657302e+00 2.44 -1.863743219e+00 -3.681926377e+00 -3.340019714e+00 2.46 -1.776403507e+00 -3.572326910e+00 -3.256712328e+00 2.48 -1.691708485e+00 -3.463596281e+00 -3.170434628e+00 2.50 -1.609725621e+00 -3.355944624e+00 -3.081822558e+00 2.52 -1.530501230e+00 -3.249559329e+00 -2.991453262e+00 2.54 -1.454062984e+00 -3.144606500e+00 -2.899849512e+00 2.56 -1.380422196e+00 -3.041232360e+00 -2.807483810e+00 2.58 -1.309575901e+00 -2.939564596e+00 -2.714782215e+00 2.60 -1.241508757e+00 -2.839713654e+00 -2.622127913e+00 2.62 -1.176194756e+00 -2.741774258e+00 -2.529864939e+00 2.64 -1.113598795e+00 -2.645834152e+00 -2.438312616e+00 2.66 -1.053678078e+00 -2.551974165e+00 -2.347766817e+00 2.68 -9.963833901e-01 -2.460259604e+00 -2.258488115e+00 2.70 -9.416602442e-01 -2.370741197e+00 -2.170704130e+00 2.72 -8.894499013e-01 -2.283456459e+00 -2.084612444e+00 2.74 -8.396902852e-01 -2.198430978e+00 -2.000383262e+00 2.76 -7.923167921e-01 -2.115679594e+00 -1.918161877e+00 2.78 -7.472630039e-01 -2.035207502e+00 -1.838070912e+00 2.80 -7.044613130e-01 -1.957011264e+00 -1.760212389e+00 2.82 -6.638434636e-01 -1.881079761e+00 -1.684669621e+00 2.84 -6.253410165e-01 -1.807395058e+00 -1.611508949e+00 2.86 -5.888857424e-01 -1.735933212e+00 -1.540781328e+00 2.88 -5.544099502e-01 -1.666665018e+00 -1.472523788e+00 2.90 -5.218467552e-01 -1.599556698e+00 -1.406760764e+00 2.92 -4.911302927e-01 -1.534570529e+00 -1.343505314e+00 2.94 -4.621958825e-01 -1.471665432e+00 -1.282760244e+00 2.96 -4.349801490e-01 -1.410797502e+00 -1.224519123e+00 2.98 -4.094211026e-01 -1.351920506e+00 -1.168767226e+00 3.00 -3.854581877e-01 -1.294986327e+00 -1.115482390e+00 3.02 -3.630323013e-01 -1.239945378e+00 -1.064635800e+00 3.04 -3.420857873e-01 -1.186746977e+00 -1.016192717e+00 3.06 -3.225624125e-01 -1.135339687e+00 -9.701131359e-01 3.08 -3.044073260e-01 -1.085671622e+00 -9.263524002e-01 3.10 -2.875670090e-01 -1.037690726e+00 -8.848617631e-01 3.12 -2.719892168e-01 -9.913450209e-01 -8.455889075e-01 3.14 -2.576229171e-01 -9.465828305e-01 -8.084784250e-01 3.16 -2.444182281e-01 -9.033529733e-01 -7.734722607e-01 3.18 -2.323263581e-01 -8.616049377e-01 -7.405101252e-01 3.20 -2.212995499e-01 -8.212890305e-01 -7.095298761e-01 3.22 -2.112910305e-01 -7.823565069e-01 -6.804678746e-01 3.24 -2.022549690e-01 -7.447596795e-01 -6.532593158e-01 3.26 -1.941464418e-01 -7.084520091e-01 -6.278385364e-01 3.28 -1.869214074e-01 -6.733881794e-01 -6.041393015e-01 3.30 -1.805366895e-01 -6.395241549e-01 -5.820950713e-01 3.32 -1.749499686e-01 -6.068172250e-01 -5.616392479e-01 3.34 -1.701197830e-01 -5.752260347e-01 -5.427054060e-01 3.36 -1.660055354e-01 -5.447106037e-01 -5.252275040e-01 3.38 -1.625675077e-01 -5.152323340e-01 -5.091400798e-01 3.40 -1.597668804e-01 -4.867540088e-01 -4.943784300e-01 3.42 -1.575657562e-01 -4.592397825e-01 -4.808787729e-01 3.44 -1.559271879e-01 -4.326551629e-01 -4.685783969e-01 3.46 -1.548152068e-01 -4.069669885e-01 -4.574157932e-01 3.48 -1.541948530e-01 -3.821433984e-01 -4.473307740e-01 3.50 -1.540322046e-01 -3.581538001e-01 -4.382645769e-01 3.52 -1.542944070e-01 -3.349688317e-01 -4.301599556e-01 3.54 -1.549496983e-01 -3.125603226e-01 -4.229612565e-01 3.56 -1.559674336e-01 -2.909012521e-01 -4.166144841e-01 3.58 -1.573181045e-01 -2.699657057e-01 -4.110673528e-01 3.60 -1.589733553e-01 -2.497288319e-01 -4.062693287e-01 3.62 -1.609059953e-01 -2.301667978e-01 -4.021716593e-01 3.64 -1.630900056e-01 -2.112567450e-01 -3.987273941e-01 3.66 -1.655005422e-01 -1.929767464e-01 -3.958913950e-01 3.68 -1.681139340e-01 -1.753057635e-01 -3.936203389e-01 3.70 -1.709076766e-01 -1.582236050e-01 -3.918727117e-01 3.72 -1.738604215e-01 -1.417108861e-01 -3.906087954e-01 3.74 -1.769519618e-01 -1.257489907e-01 -3.897906487e-01 3.76 -1.801632129e-01 -1.103200330e-01 -3.893820818e-01 3.78 -1.834761914e-01 -9.540682309e-02 -3.893486264e-01 3.80 -1.868739893e-01 -8.099283221e-02 -3.896575010e-01 3.82 -1.903407466e-01 -6.706216098e-02 -3.902775723e-01 3.84 -1.938616208e-01 -5.359950888e-02 -3.911793142e-01 3.86 -1.974227546e-01 -4.059014519e-02 -3.923347628e-01 3.88 -2.010112424e-01 -2.801988190e-02 -3.937174709e-01 3.90 -2.046150949e-01 -1.587504802e-02 -3.953024594e-01 3.92 -2.082232027e-01 -4.142465252e-03 -3.970661681e-01 3.94 -2.118253000e-01 7.190574654e-03 -3.989864063e-01 3.96 -2.154119271e-01 1.813633142e-02 -4.010423014e-01 3.98 -2.189743932e-01 2.870663641e-02 -4.032142486e-01 4.00 -2.225047393e-01 3.891291154e-02 -4.054838603e-01 4.02 -2.316642075e-01 4.876618722e-02 -4.078339159e-01 4.04 -3.231669315e-01 5.827711913e-02 -4.102483115e-01 4.06 -6.306026159e-01 6.745600402e-02 -4.127120118e-01 4.08 -9.752654879e-01 7.631279473e-02 -4.152110011e-01 4.10 -9.775350136e-01 8.485711423e-02 -4.177322368e-01 4.12 -9.715873885e-01 9.309826895e-02 -4.202636032e-01 4.14 -9.656499786e-01 1.010452614e-01 -4.227938670e-01 4.16 -9.597226352e-01 1.087068020e-01 -4.253126333e-01 4.18 -9.538052803e-01 1.160913206e-01 -4.278103042e-01 4.20 -9.478979000e-01 1.232069770e-01 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