# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2024--Huang-S-Xiong-Y-Ma-S-et-al--Ni-Al-Co-Ti # implementation = 2024--Huang-S--Ni-Al-Co-Ti--LAMMPS--ipr1 # composition = CoTi # 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 2025-07-01 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 5.485838669e+02 5.485838669e+02 nan nan 0.80 nan nan nan nan 5.016051740e+02 5.016051740e+02 nan nan 0.82 nan nan nan nan 4.592072546e+02 4.592072546e+02 nan nan 0.84 nan nan nan nan 4.208792402e+02 4.208792402e+02 nan nan 0.86 nan nan nan nan 3.861754323e+02 3.861754323e+02 nan nan 0.88 nan nan nan nan 3.547058877e+02 3.547058877e+02 nan nan 0.90 5.538347741e+02 5.538347741e+02 nan nan 3.261285133e+02 3.261285133e+02 nan nan 0.92 5.071776929e+02 5.071776929e+02 nan nan 3.001424110e+02 3.001424110e+02 nan nan 0.94 4.650409554e+02 4.650409554e+02 nan nan 2.764822474e+02 2.764822474e+02 nan nan 0.96 4.269566874e+02 4.269566874e+02 nan nan 2.549134911e+02 2.549134911e+02 nan nan 0.98 3.924988664e+02 3.924988664e+02 6.849741024e+02 6.849741024e+02 2.352282943e+02 2.352282943e+02 nan nan 1.00 3.610474473e+02 3.610474473e+02 6.290009552e+02 6.290009552e+02 2.170849538e+02 2.170849538e+02 6.718817323e+02 6.718817323e+02 1.02 3.304830361e+02 3.304830361e+02 5.747704361e+02 5.747704361e+02 1.991359418e+02 1.991359418e+02 6.191583831e+02 6.191583831e+02 1.04 3.009183731e+02 3.009183731e+02 5.226605051e+02 5.226605051e+02 1.815148240e+02 1.815148240e+02 5.682491756e+02 5.682491756e+02 1.06 2.728195856e+02 2.728195856e+02 4.734205167e+02 4.734205167e+02 1.645836663e+02 1.645836663e+02 5.189464939e+02 5.189464939e+02 1.08 2.464702989e+02 2.464702989e+02 4.274852367e+02 4.274852367e+02 1.485760631e+02 1.485760631e+02 4.719477232e+02 4.719477232e+02 1.10 2.220199676e+02 2.220199676e+02 3.850608097e+02 3.850608097e+02 1.336298346e+02 1.336298346e+02 4.277667429e+02 4.277667429e+02 1.12 1.995210218e+02 1.995210218e+02 3.461903914e+02 3.461903914e+02 1.198124079e+02 1.198124079e+02 3.866847337e+02 3.866847337e+02 1.14 1.789572336e+02 1.789572336e+02 3.108038962e+02 3.108038962e+02 1.071403980e+02 1.071403980e+02 3.488136281e+02 3.488136281e+02 1.16 1.602652601e+02 1.602652601e+02 2.787554442e+02 2.787554442e+02 9.559462255e+01 9.559462255e+01 3.141448090e+02 3.141448090e+02 1.18 1.433508494e+02 1.433508494e+02 2.498512508e+02 2.498512508e+02 8.513151652e+01 8.513151652e+01 2.825862049e+02 2.825862049e+02 1.20 1.281009251e+02 1.281009251e+02 2.238701752e+02 2.238701752e+02 7.569174277e+01 7.569174277e+01 2.539903462e+02 2.539903462e+02 1.22 1.143924824e+02 1.143924824e+02 2.005786297e+02 2.005786297e+02 6.720661631e+01 6.720661631e+01 2.281753697e+02 2.281753697e+02 1.24 1.020990277e+02 1.020990277e+02 1.797411786e+02 1.797411786e+02 5.960282780e+01 5.960282780e+01 2.049405442e+02 2.049405442e+02 1.26 9.109514426e+01 9.109514426e+01 1.611278768e+02 1.611278768e+02 5.280585835e+01 5.280585835e+01 1.840775740e+02 1.840775740e+02 1.28 8.125962516e+01 8.125962516e+01 1.445191490e+02 1.445191490e+02 4.674238650e+01 4.674238650e+01 1.653786513e+02 1.653786513e+02 1.30 7.247752964e+01 7.247752964e+01 1.297088415e+02 1.297088415e+02 4.134192949e+01 4.134192949e+01 1.486420315e+02 1.486420315e+02 1.32 6.464143348e+01 6.464143348e+01 1.165059272e+02 1.165059272e+02 3.653790581e+01 3.653790581e+01 1.336757321e+02 1.336757321e+02 1.34 5.765208531e+01 5.765208531e+01 1.047352357e+02 1.047352357e+02 3.226826513e+01 3.226826513e+01 1.202998251e+02 1.202998251e+02 1.36 5.141863430e+01 5.141863430e+01 9.423749457e+01 9.423749457e+01 2.847580123e+01 2.847580123e+01 1.083476928e+02 1.083476928e+02 1.38 4.585855070e+01 4.585855070e+01 8.486889150e+01 8.486889150e+01 2.510823358e+01 2.510823358e+01 9.766652307e+01 9.766652307e+01 1.40 4.089733833e+01 4.089733833e+01 7.650032526e+01 7.650032526e+01 2.211812754e+01 2.211812754e+01 8.811726669e+01 8.811726669e+01 1.42 3.646810988e+01 3.646810988e+01 6.901646269e+01 6.901646269e+01 1.946270433e+01 1.946270433e+01 7.957421498e+01 7.957421498e+01 1.44 3.251107671e+01 3.251107671e+01 6.231468897e+01 6.231468897e+01 1.710357848e+01 1.710357848e+01 7.192433293e+01 7.192433293e+01 1.46 2.897295295e+01 2.897295295e+01 5.630401882e+01 5.630401882e+01 1.500645434e+01 1.500645434e+01 6.506644973e+01 6.506644973e+01 1.48 2.580627155e+01 2.580627155e+01 5.090401051e+01 5.090401051e+01 1.314080122e+01 1.314080122e+01 5.891036536e+01 5.891036536e+01 1.50 2.296882684e+01 2.296882684e+01 4.604371420e+01 4.604371420e+01 1.147952313e+01 1.147952313e+01 5.337592409e+01 5.337592409e+01 1.52 2.042318134e+01 2.042318134e+01 4.166067696e+01 4.166067696e+01 9.998635091e+00 9.998635091e+00 4.839208555e+01 4.839208555e+01 1.54 1.813619233e+01 1.813619233e+01 3.770001341e+01 3.770001341e+01 8.676951915e+00 8.676951915e+00 4.389601379e+01 4.389601379e+01 1.56 1.607856629e+01 1.607856629e+01 3.411355065e+01 3.411355065e+01 7.495795210e+00 7.495795210e+00 3.983223173e+01 3.983223173e+01 1.58 1.422444539e+01 1.422444539e+01 3.085904949e+01 3.085904949e+01 6.438721556e+00 6.438721556e+00 3.615183692e+01 3.615183692e+01 1.60 1.255102669e+01 1.255102669e+01 2.789949970e+01 2.789949970e+01 5.491272229e+00 5.491272229e+00 3.281177601e+01 3.281177601e+01 1.62 1.103821609e+01 1.103821609e+01 2.520248841e+01 2.520248841e+01 4.640745834e+00 4.640745834e+00 2.977418228e+01 2.977418228e+01 1.64 9.668315459e+00 9.668315459e+00 2.273963651e+01 2.273963651e+01 3.875992905e+00 3.875992905e+00 2.700577466e+01 2.700577466e+01 1.66 8.425741319e+00 8.425741319e+00 2.048609801e+01 2.048609801e+01 3.187231301e+00 3.187231301e+00 2.447731616e+01 2.447731616e+01 1.68 7.296774031e+00 7.296774031e+00 1.842011804e+01 1.842011804e+01 2.565881754e+00 2.565881754e+00 2.216312973e+01 2.216312973e+01 1.70 6.269334476e+00 6.269334476e+00 1.652264329e+01 1.652264329e+01 2.004421582e+00 2.004421582e+00 2.004066672e+01 2.004066672e+01 1.72 5.332786136e+00 5.332786136e+00 1.477697986e+01 1.477697986e+01 1.496255162e+00 1.496255162e+00 1.809012405e+01 1.809012405e+01 1.74 4.477760611e+00 4.477760611e+00 1.316849392e+01 1.316849392e+01 1.035599878e+00 1.035599878e+00 1.629410630e+01 1.629410630e+01 1.76 3.696003648e+00 3.696003648e+00 1.168434949e+01 1.168434949e+01 6.173855933e-01 6.173855933e-01 1.463732767e+01 1.463732767e+01 1.78 2.980239933e+00 2.980239933e+00 1.031325986e+01 1.031325986e+01 2.371664981e-01 2.371664981e-01 1.310635025e+01 1.310635025e+01 1.80 2.324054581e+00 2.324054581e+00 9.045224025e+00 9.045224025e+00 -1.089560374e-01 -1.089560374e-01 1.168935477e+01 1.168935477e+01 1.82 1.721789103e+00 1.721789103e+00 7.871346196e+00 7.871346196e+00 -4.244010818e-01 -4.244010818e-01 1.037593954e+01 1.037593954e+01 1.84 1.168450497e+00 1.168450497e+00 6.783706422e+00 6.783706422e+00 -7.121671214e-01 -7.121671214e-01 9.156945124e+00 9.156945124e+00 1.86 6.596317143e-01 6.596317143e-01 5.775247918e+00 5.775247918e+00 -9.748835640e-01 -9.748835640e-01 8.024301098e+00 8.024301098e+00 1.88 1.914419973e-01 1.914419973e-01 4.839678384e+00 4.839678384e+00 -1.214855754e+00 -1.214855754e+00 6.970892312e+00 6.970892312e+00 1.90 -2.395539209e-01 -2.395539209e-01 3.971383784e+00 3.971383784e+00 -1.434104180e+00 -1.434104180e+00 5.990442362e+00 5.990442362e+00 1.92 -6.363890950e-01 -6.363890950e-01 3.165352697e+00 3.165352697e+00 -1.634398750e+00 -1.634398750e+00 5.077411855e+00 5.077411855e+00 1.94 -1.001741044e+00 -1.001741044e+00 2.417109922e+00 2.417109922e+00 -1.817288746e+00 -1.817288746e+00 4.226909606e+00 4.226909606e+00 1.96 -1.337972610e+00 -1.337972610e+00 1.722658194e+00 1.722658194e+00 -1.984128976e+00 -1.984128976e+00 3.434614961e+00 3.434614961e+00 1.98 -1.647167920e+00 -1.647167920e+00 1.078426732e+00 1.078426732e+00 -2.136102737e+00 -2.136102737e+00 2.696698439e+00 2.696698439e+00 2.00 -1.931164000e+00 -1.931164000e+00 4.812258132e-01 4.812258132e-01 -2.274241943e+00 -2.274241943e+00 2.009734375e+00 2.009734375e+00 2.02 -2.191578650e+00 -2.191578650e+00 -7.179539556e-02 -7.179539556e-02 -2.399444815e+00 -2.399444815e+00 1.370648309e+00 1.370648309e+00 2.04 -2.429841934e+00 -2.429841934e+00 -5.832017499e-01 -5.832017499e-01 -2.512496057e+00 -2.512496057e+00 7.766707405e-01 7.766707405e-01 2.06 -2.647266355e+00 -2.647266355e+00 -1.055371079e+00 -1.055371079e+00 -2.614112859e+00 -2.614112859e+00 2.252398895e-01 2.252398895e-01 2.08 -2.845093110e+00 -2.845093110e+00 -1.490557156e+00 -1.490557156e+00 -2.704975017e+00 -2.704975017e+00 -2.860632492e-01 -2.860632492e-01 2.10 -3.024498015e+00 -3.024498015e+00 -1.890898733e+00 -1.890898733e+00 -2.785728205e+00 -2.785728205e+00 -7.595257358e-01 -7.595257358e-01 2.12 -3.186594790e+00 -3.186594790e+00 -2.258425043e+00 -2.258425043e+00 -2.856985537e+00 -2.856985537e+00 -1.197309721e+00 -1.197309721e+00 2.14 -3.332438189e+00 -3.332438189e+00 -2.595061048e+00 -2.595061048e+00 -2.919329614e+00 -2.919329614e+00 -1.601459029e+00 -1.601459029e+00 2.16 -3.463026974e+00 -3.463026974e+00 -2.902632452e+00 -2.902632452e+00 -2.973318409e+00 -2.973318409e+00 -1.973905345e+00 -1.973905345e+00 2.18 -3.579306730e+00 -3.579306730e+00 -3.182870471e+00 -3.182870471e+00 -3.019464311e+00 -3.019464311e+00 -2.316474017e+00 -2.316474017e+00 2.20 -3.682172552e+00 -3.682172552e+00 -3.437416397e+00 -3.437416397e+00 -3.058268929e+00 -3.058268929e+00 -2.630889555e+00 -2.630889555e+00 2.22 -3.772471592e+00 -3.772471592e+00 -3.667825945e+00 -3.667825945e+00 -3.090205088e+00 -3.090205088e+00 -2.918780817e+00 -2.918780817e+00 2.24 -3.851005476e+00 -3.851005476e+00 -3.875573394e+00 -3.875573394e+00 -3.115719814e+00 -3.115719814e+00 -3.181686478e+00 -3.181686478e+00 2.26 -3.918532608e+00 -3.918532608e+00 -4.062055542e+00 -4.062055542e+00 -3.135236776e+00 -3.135236776e+00 -3.421063997e+00 -3.421063997e+00 2.28 -3.975770352e+00 -3.975770352e+00 -4.228595484e+00 -4.228595484e+00 -3.149157389e+00 -3.149157389e+00 -3.638296937e+00 -3.638296937e+00 2.30 -4.023397111e+00 -4.023397111e+00 -4.376446195e+00 -4.376446195e+00 -3.157861854e+00 -3.157861854e+00 -3.834698654e+00 -3.834698654e+00 2.32 -4.062054300e+00 -4.062054300e+00 -4.506793968e+00 -4.506793968e+00 -3.161710165e+00 -3.161710165e+00 -4.011515603e+00 -4.011515603e+00 2.34 -4.092348224e+00 -4.092348224e+00 -4.620761682e+00 -4.620761682e+00 -3.161043063e+00 -3.161043063e+00 -4.169930474e+00 -4.169930474e+00 2.36 -4.114851855e+00 -4.114851855e+00 -4.719411909e+00 -4.719411909e+00 -3.156182950e+00 -3.156182950e+00 -4.311065213e+00 -4.311065213e+00 2.38 -4.130106531e+00 -4.130106531e+00 -4.803749899e+00 -4.803749899e+00 -3.147434764e+00 -3.147434764e+00 -4.435983891e+00 -4.435983891e+00 2.40 -4.138623565e+00 -4.138623565e+00 -4.874726397e+00 -4.874726397e+00 -3.135086815e+00 -3.135086815e+00 -4.545695449e+00 -4.545695449e+00 2.42 -4.140885773e+00 -4.140885773e+00 -4.933240350e+00 -4.933240350e+00 -3.119411586e+00 -3.119411586e+00 -4.641156316e+00 -4.641156316e+00 2.44 -4.137348933e+00 -4.137348933e+00 -4.980141480e+00 -4.980141480e+00 -3.100666491e+00 -3.100666491e+00 -4.723272918e+00 -4.723272918e+00 2.46 -4.128443162e+00 -4.128443162e+00 -5.016232728e+00 -5.016232728e+00 -3.079094606e+00 -3.079094606e+00 -4.792904061e+00 -4.792904061e+00 2.48 -4.114574236e+00 -4.114574236e+00 -5.042272596e+00 -5.042272596e+00 -3.054925369e+00 -3.054925369e+00 -4.850863219e+00 -4.850863219e+00 2.50 -4.096124834e+00 -4.096124834e+00 -5.058977370e+00 -5.058977370e+00 -3.028375241e+00 -3.028375241e+00 -4.897920707e+00 -4.897920707e+00 2.52 -4.073455728e+00 -4.073455728e+00 -5.067023237e+00 -5.067023237e+00 -2.999648344e+00 -2.999648344e+00 -4.934805758e+00 -4.934805758e+00 2.54 -4.046906909e+00 -4.046906909e+00 -5.067048312e+00 -5.067048312e+00 -2.968937069e+00 -2.968937069e+00 -4.962208516e+00 -4.962208516e+00 2.56 -4.016798664e+00 -4.016798664e+00 -5.059654555e+00 -5.059654555e+00 -2.936422657e+00 -2.936422657e+00 -4.980781923e+00 -4.980781923e+00 2.58 -3.983432588e+00 -3.983432588e+00 -5.045409603e+00 -5.045409603e+00 -2.903088265e+00 -2.903088265e+00 -4.991143526e+00 -4.991143526e+00 2.60 -3.947092562e+00 -3.947092562e+00 -5.024848523e+00 -5.024848523e+00 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