# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al # implementation = 2020--Starikov-S--Si-Au-Al--LAMMPS--ipr2 # composition = AuSi # 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 B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan nan nan nan nan 0.78 nan nan nan nan nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan 4.009269727e+02 4.009269727e+02 nan nan 0.86 nan nan nan nan 3.665381530e+02 3.665381530e+02 nan nan 0.88 nan nan nan nan 3.360218965e+02 3.360218965e+02 nan nan 0.90 nan nan nan nan 3.090181490e+02 3.090181490e+02 nan nan 0.92 nan nan nan nan 2.851659299e+02 2.851659300e+02 nan nan 0.94 4.205976126e+02 4.205976126e+02 nan nan 2.639867429e+02 2.639867429e+02 nan nan 0.96 3.860599491e+02 3.860599491e+02 nan nan 2.447964786e+02 2.447964786e+02 nan nan 0.98 3.549999535e+02 3.549999535e+02 nan nan 2.274856798e+02 2.274856798e+02 nan nan 1.00 3.271283148e+02 3.271283148e+02 nan nan 2.117504332e+02 2.117504332e+02 nan nan 1.02 3.021893998e+02 3.021893998e+02 nan nan 1.974733230e+02 1.974733230e+02 nan nan 1.04 2.799037787e+02 2.799037787e+02 nan nan 1.845380591e+02 1.845380591e+02 nan nan 1.06 2.599218566e+02 2.599218566e+02 nan nan 1.728487138e+02 1.728487138e+02 nan nan 1.08 2.419768740e+02 2.419768740e+02 3.373484281e+02 3.373484281e+02 1.623376488e+02 1.623376488e+02 3.680798041e+02 3.680798041e+02 1.10 2.257251025e+02 2.257251025e+02 3.128975543e+02 3.128975543e+02 1.529185027e+02 1.529185027e+02 3.411311520e+02 3.411311520e+02 1.12 2.109493941e+02 2.109493941e+02 2.904053186e+02 2.904053186e+02 1.439958168e+02 1.439958168e+02 3.165148725e+02 3.165148725e+02 1.14 1.975092208e+02 1.975092208e+02 2.701205109e+02 2.701205109e+02 1.359594681e+02 1.359594681e+02 2.940443723e+02 2.940443723e+02 1.16 1.853091273e+02 1.853091273e+02 2.515108098e+02 2.515108098e+02 1.284324456e+02 1.284324456e+02 2.735730469e+02 2.735730469e+02 1.18 1.742592445e+02 1.742592445e+02 2.344172878e+02 2.344172878e+02 1.214045402e+02 1.214045402e+02 2.550007380e+02 2.550007380e+02 1.20 1.642268350e+02 1.642268350e+02 2.187497217e+02 2.187497217e+02 1.149040013e+02 1.149040013e+02 2.381362191e+02 2.381362191e+02 1.22 1.550953905e+02 1.550953905e+02 2.044433853e+02 2.044433853e+02 1.089540967e+02 1.089540967e+02 2.228450401e+02 2.228450401e+02 1.24 1.467752922e+02 1.467752922e+02 1.914196798e+02 1.914196798e+02 1.035524337e+02 1.035524337e+02 2.088205052e+02 2.088205052e+02 1.26 1.392176870e+02 1.392176870e+02 1.796295630e+02 1.796295630e+02 9.869458803e+01 9.869458803e+01 1.960672743e+02 1.960672743e+02 1.28 1.320542952e+02 1.320542952e+02 1.689842388e+02 1.689842388e+02 9.434692137e+01 9.434692137e+01 1.844567290e+02 1.844567290e+02 1.30 1.256984118e+02 1.256984118e+02 1.593743294e+02 1.593743294e+02 9.046353159e+01 9.046353159e+01 1.738679005e+02 1.738679005e+02 1.32 1.197502071e+02 1.197502071e+02 1.506770542e+02 1.506770542e+02 8.699767944e+01 8.699767944e+01 1.642188088e+02 1.642188088e+02 1.34 1.141569009e+02 1.141569009e+02 1.428009707e+02 1.428009707e+02 8.391821022e+01 8.391821022e+01 1.553523212e+02 1.553523212e+02 1.36 1.088876690e+02 1.088876690e+02 1.356693612e+02 1.356693612e+02 8.119444206e+01 8.119444206e+01 1.472730516e+02 1.472730516e+02 1.38 1.039490667e+02 1.039490667e+02 1.292066206e+02 1.292066206e+02 7.878754362e+01 7.878754362e+01 1.398551122e+02 1.398551122e+02 1.40 9.935462540e+01 9.935462540e+01 1.233459614e+02 1.233459614e+02 7.665679269e+01 7.665679269e+01 1.330773581e+02 1.330773581e+02 1.42 9.512323445e+01 9.512323445e+01 1.180333129e+02 1.180333129e+02 7.477259161e+01 7.477259161e+01 1.268944668e+02 1.268944668e+02 1.44 9.127258192e+01 9.127258192e+01 1.132046031e+02 1.132046031e+02 7.310411242e+01 7.310411242e+01 1.212646228e+02 1.212646228e+02 1.46 8.779413998e+01 8.779413998e+01 1.087891456e+02 1.087891456e+02 7.162238231e+01 7.162238231e+01 1.161225480e+02 1.161225480e+02 1.48 8.465383992e+01 8.465383992e+01 1.047255185e+02 1.047255185e+02 7.029886475e+01 7.029886475e+01 1.114389143e+02 1.114389143e+02 1.50 8.181108804e+01 8.181108804e+01 1.009806433e+02 1.009806433e+02 6.911050240e+01 6.911050240e+01 1.071724754e+02 1.071724754e+02 1.52 7.922876714e+01 7.922876714e+01 9.754459370e+01 9.754459370e+01 6.804480981e+01 6.804480981e+01 1.032745207e+02 1.032745207e+02 1.54 7.689334771e+01 7.689334771e+01 9.441473665e+01 9.441473665e+01 6.709365116e+01 6.709365116e+01 9.969706975e+01 9.969706975e+01 1.56 7.479514633e+01 7.479514633e+01 9.152227497e+01 9.152227497e+01 6.625049313e+01 6.625049313e+01 9.641813755e+01 9.641813755e+01 1.58 7.292546232e+01 7.292546232e+01 8.882652878e+01 8.882652878e+01 6.551347573e+01 6.551347573e+01 9.342259874e+01 9.342259874e+01 1.60 7.126859226e+01 7.126859226e+01 8.640502536e+01 8.640502536e+01 6.487067955e+01 6.487067955e+01 9.067919749e+01 9.067919749e+01 1.62 6.980255802e+01 6.980255802e+01 8.412740284e+01 8.412740284e+01 6.430678499e+01 6.430678499e+01 8.816486622e+01 8.816486622e+01 1.64 6.850202153e+01 6.850202153e+01 8.197171512e+01 8.197171512e+01 6.380782823e+01 6.380782823e+01 8.586147512e+01 8.586147512e+01 1.66 6.734110940e+01 6.734110940e+01 7.992767294e+01 7.992767294e+01 6.336226369e+01 6.336226369e+01 8.372134572e+01 8.372134572e+01 1.68 6.629757237e+01 6.629757237e+01 7.799038540e+01 7.799038540e+01 5.626687127e+01 5.626687127e+01 8.179575792e+01 8.179575792e+01 1.70 6.535774527e+01 6.535774527e+01 7.615932804e+01 7.615932804e+01 4.944157803e+01 4.944157803e+01 8.004416515e+01 8.004416515e+01 1.72 6.451275528e+01 6.451275528e+01 7.444079591e+01 7.444079591e+01 4.364866264e+01 4.364866264e+01 7.845751238e+01 7.845751238e+01 1.74 6.375803563e+01 6.375803563e+01 7.283921597e+01 7.283921597e+01 3.795014907e+01 3.795014907e+01 7.690352239e+01 7.690352239e+01 1.76 6.308889047e+01 6.308889047e+01 7.135512211e+01 7.135512211e+01 3.033057224e+01 3.033057224e+01 7.558106096e+01 7.558106096e+01 1.78 6.249892194e+01 6.249892194e+01 6.998725269e+01 6.998725269e+01 2.416005390e+01 2.416005390e+01 7.433492630e+01 7.433492630e+01 1.80 6.197627426e+01 6.197627426e+01 6.872331836e+01 6.872331836e+01 1.924786527e+01 1.924786527e+01 7.312639454e+01 7.312639454e+01 1.82 6.143199005e+01 6.143199005e+01 6.744761418e+01 6.744761418e+01 1.533241217e+01 1.533241217e+01 7.184982918e+01 7.184982918e+01 1.84 6.099149268e+01 6.099149268e+01 6.633920443e+01 6.633920443e+01 1.218311099e+01 1.218311099e+01 7.067677854e+01 7.067677854e+01 1.86 6.057347055e+01 6.057347055e+01 6.529811438e+01 6.529811438e+01 9.618423570e+00 9.618423570e+00 6.950638640e+01 6.950638640e+01 1.88 6.017482827e+01 6.017482827e+01 6.432458535e+01 6.432458535e+01 7.515127649e+00 7.515127649e+00 6.834324757e+01 6.834324757e+01 1.90 5.890661670e+01 5.890661670e+01 6.341795658e+01 6.341795658e+01 5.781757844e+00 5.781757844e+00 6.720540964e+01 6.720540964e+01 1.92 5.340623541e+01 5.340623541e+01 6.257376266e+01 6.257376266e+01 4.351298027e+00 4.351298027e+00 6.610426485e+01 6.610426485e+01 1.94 4.879181201e+01 4.879181201e+01 6.178625735e+01 6.178625735e+01 3.152817508e+00 3.152817508e+00 6.504831264e+01 6.504831264e+01 1.96 4.450734297e+01 4.450734297e+01 6.104947957e+01 6.104947957e+01 2.109475762e+00 2.109475762e+00 6.404599687e+01 6.404599687e+01 1.98 4.027687008e+01 4.027687008e+01 6.036048967e+01 6.036048967e+01 1.150130369e+00 1.150130369e+00 6.310661613e+01 6.310661613e+01 2.00 3.305102344e+01 3.305102344e+01 5.971606788e+01 5.971606788e+01 2.555545258e-01 2.555545258e-01 6.223593286e+01 6.223593286e+01 2.02 2.690903188e+01 2.690903188e+01 5.911663096e+01 5.911663096e+01 -5.101325537e-01 -5.101325537e-01 6.143921895e+01 6.143921895e+01 2.04 2.184780737e+01 2.184780737e+01 5.856558094e+01 5.856558094e+01 -1.210821878e+00 -1.210821878e+00 6.070636004e+01 6.070636004e+01 2.06 1.778081494e+01 1.778081494e+01 5.806708591e+01 5.806708591e+01 -1.839723098e+00 -1.839723098e+00 6.003930971e+01 6.003930971e+01 2.08 1.451867347e+01 1.451867347e+01 5.543315870e+01 5.543315870e+01 -2.255035300e+00 -2.255035300e+00 5.943208638e+01 5.943208638e+01 2.10 1.180464565e+01 1.180464565e+01 4.827603300e+01 4.827603300e+01 -2.563564306e+00 -2.563564306e+00 5.692888922e+01 5.692888922e+01 2.12 9.503302835e+00 9.503302835e+00 4.105630862e+01 4.105630862e+01 -2.836949914e+00 -2.836949914e+00 5.202910462e+01 5.202910462e+01 2.14 7.531924178e+00 7.531924178e+00 3.484678068e+01 3.484678068e+01 -3.070679414e+00 -3.070679414e+00 4.650260749e+01 4.650260749e+01 2.16 5.838552219e+00 5.838552219e+00 2.961862313e+01 2.961862313e+01 -3.262572625e+00 -3.262572625e+00 4.085902185e+01 4.085902185e+01 2.18 4.380779964e+00 4.380779964e+00 2.528157234e+01 2.528157234e+01 -3.419033938e+00 -3.419033938e+00 3.590937669e+01 3.590937669e+01 2.20 3.125000362e+00 3.125000362e+00 2.169670233e+01 2.169670233e+01 -3.549693418e+00 -3.549693418e+00 3.153781735e+01 3.153781735e+01 2.22 2.043640880e+00 2.043640880e+00 1.879180916e+01 1.879180916e+01 -3.658526048e+00 -3.658526048e+00 2.764955694e+01 2.764955694e+01 2.24 1.111278375e+00 1.111278375e+00 1.649395333e+01 1.649395333e+01 -3.747997239e+00 -3.747997239e+00 2.415178280e+01 2.415178280e+01 2.26 3.022526145e-01 3.022526145e-01 1.467385201e+01 1.467385201e+01 -3.820792960e+00 -3.820792960e+00 2.097064296e+01 2.097064296e+01 2.28 -4.068113749e-01 -4.068113749e-01 1.318505359e+01 1.318505359e+01 -3.879580491e+00 -3.879580491e+00 1.806443885e+01 1.806443885e+01 2.30 -9.788973333e-01 -9.788973333e-01 1.191213537e+01 1.191213537e+01 -3.926495449e+00 -3.926495449e+00 1.539252813e+01 1.539252813e+01 2.32 -1.501012030e+00 -1.501012030e+00 1.074371333e+01 1.074371333e+01 -3.963552873e+00 -3.963552873e+00 1.297689442e+01 1.297689442e+01 2.34 -1.985780305e+00 -1.985780305e+00 9.582132382e+00 9.582132382e+00 -3.992808222e+00 -3.992808222e+00 1.085362775e+01 1.085362775e+01 2.36 -2.451297903e+00 -2.451297903e+00 8.357293941e+00 8.357293941e+00 -4.015886235e+00 -4.015886235e+00 9.014730826e+00 9.014730826e+00 2.38 -2.906189857e+00 -2.906189857e+00 7.072437138e+00 7.072437138e+00 -4.033362465e+00 -4.033362465e+00 7.440765780e+00 7.440765780e+00 2.40 -3.349608219e+00 -3.349608219e+00 5.768382129e+00 5.768382129e+00 -4.045190029e+00 -4.045190029e+00 6.076406259e+00 6.076406259e+00 2.42 -3.751148764e+00 -3.751148764e+00 4.495092735e+00 4.495092735e+00 -4.051493386e+00 -4.051493386e+00 4.887900877e+00 4.887900877e+00 2.44 -3.890046362e+00 -3.890046362e+00 3.303108481e+00 3.303108481e+00 -4.052544216e+00 -4.052544216e+00 3.847401928e+00 3.847401928e+00 2.46 -3.995869487e+00 -3.995869487e+00 2.218387360e+00 2.218387360e+00 -4.048312653e+00 -4.048312653e+00 2.925502579e+00 2.925502579e+00 2.48 -4.064315545e+00 -4.064315545e+00 1.243804577e+00 1.243804577e+00 -4.038551267e+00 -4.038551267e+00 2.095474660e+00 2.095474660e+00 2.50 -4.102997287e+00 -4.102997287e+00 3.603877300e-01 3.603877300e-01 -4.023370375e+00 -4.023370375e+00 1.342162528e+00 1.342162528e+00 2.52 -4.120407417e+00 -4.120407417e+00 -4.267491509e-01 -4.267491509e-01 -4.002819078e+00 -4.002819078e+00 6.588806698e-01 6.588806698e-01 2.54 -4.124741798e+00 -4.124741798e+00 -1.120966915e+00 -1.120966915e+00 -3.977272968e+00 -3.977272968e+00 4.037529598e-02 4.037529598e-02 2.56 -4.120244590e+00 -4.120244590e+00 -1.714232555e+00 -1.714232555e+00 -3.947322869e+00 -3.947322869e+00 -5.219755516e-01 -5.219755516e-01 2.58 -4.110317907e+00 -4.110317907e+00 -2.198364225e+00 -2.198364225e+00 -3.914563969e+00 -3.914563969e+00 -1.037902666e+00 -1.037902666e+00 2.60 -4.097514628e+00 -4.097514628e+00 -2.614953709e+00 -2.614953709e+00 -3.880965088e+00 -3.880965088e+00 -1.485793569e+00 -1.485793569e+00 2.62 -4.083473314e+00 -4.083473314e+00 -2.967134627e+00 -2.967134627e+00 -3.848288603e+00 -3.848288603e+00 -1.875065899e+00 -1.875065899e+00 2.64 -4.068897530e+00 -4.068897530e+00 -3.261501533e+00 -3.261501533e+00 -3.817734709e+00 -3.817734709e+00 -2.230897258e+00 -2.230897258e+00 2.66 -4.053671157e+00 -4.053671157e+00 -3.513306981e+00 -3.513306981e+00 -3.789274409e+00 -3.789274409e+00 -2.555952428e+00 -2.555952428e+00 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