# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2023--Tramontina-D-R-Deluigi-O-R-Pinzon-R-et-al--Fe-Cu-Ni # implementation = 2023--Tramontina-D-R--Fe-Cu-Ni--LAMMPS--ipr1 # composition = CuNi # 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 2023-06-29 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 4.510965591e+02 4.510965591e+02 nan nan 0.80 nan nan nan nan 3.907616544e+02 3.907616544e+02 nan nan 0.82 nan nan nan nan 3.393302033e+02 3.393302033e+02 nan nan 0.84 nan nan nan nan 2.955740001e+02 2.955740001e+02 nan nan 0.86 nan nan nan nan 2.584829730e+02 2.584829730e+02 nan nan 0.88 nan nan nan nan 2.271271719e+02 2.271271719e+02 nan nan 0.90 3.388585899e+02 3.388585899e+02 nan nan 2.006935621e+02 2.006935621e+02 nan nan 0.92 3.014082241e+02 3.014082241e+02 nan nan 1.785168489e+02 1.785168489e+02 nan nan 0.94 2.691780961e+02 2.691780961e+02 nan nan 1.599702471e+02 1.599702471e+02 nan nan 0.96 2.413749635e+02 2.413749635e+02 nan nan 1.443751877e+02 1.443751877e+02 nan nan 0.98 2.173771312e+02 2.173771312e+02 nan nan 1.311019023e+02 1.311019023e+02 nan nan 1.00 1.966391706e+02 1.966391706e+02 2.859580203e+02 2.859580203e+02 1.196040581e+02 1.196040581e+02 3.094197395e+02 3.094197395e+02 1.02 1.786613992e+02 1.786613992e+02 2.611689830e+02 2.611689830e+02 1.094893729e+02 1.094893729e+02 2.815653123e+02 2.815653123e+02 1.04 1.630286605e+02 1.630286605e+02 2.393079826e+02 2.393079826e+02 1.005120508e+02 1.005120508e+02 2.571953113e+02 2.571953113e+02 1.06 1.493769148e+02 1.493769148e+02 2.198103230e+02 2.198103230e+02 9.241423943e+01 9.241423943e+01 2.356180243e+02 2.356180243e+02 1.08 1.373782163e+02 1.373782163e+02 2.021767766e+02 2.021767766e+02 8.496804548e+01 8.496804548e+01 2.162244706e+02 2.162244706e+02 1.10 1.266722148e+02 1.266722148e+02 1.860101912e+02 1.860101912e+02 7.800185294e+01 7.800185294e+01 1.985795059e+02 1.985795059e+02 1.12 1.169416818e+02 1.169416818e+02 1.710092251e+02 1.710092251e+02 7.140338289e+01 7.140338289e+01 1.824427590e+02 1.824427590e+02 1.14 1.079873961e+02 1.079873961e+02 1.569537402e+02 1.569537402e+02 6.510496515e+01 6.510496515e+01 1.675978004e+02 1.675978004e+02 1.16 9.969410752e+01 9.969410752e+01 1.437485142e+02 1.437485142e+02 5.909621850e+01 5.909621850e+01 1.539266775e+02 1.539266775e+02 1.18 9.196534010e+01 9.196534010e+01 1.313945075e+02 1.313945075e+02 5.342335975e+01 5.342335975e+01 1.413106642e+02 1.413106642e+02 1.20 8.471438172e+01 8.471438172e+01 1.199275664e+02 1.199275664e+02 4.816114140e+01 4.816114140e+01 1.296305318e+02 1.296305318e+02 1.22 7.787472390e+01 7.787472390e+01 1.093566680e+02 1.093566680e+02 4.334995974e+01 4.334995974e+01 1.187883551e+02 1.187883551e+02 1.24 7.138823783e+01 7.138823783e+01 9.961904787e+01 9.961904787e+01 3.895553749e+01 3.895553749e+01 1.087104755e+02 1.087104755e+02 1.26 6.521004243e+01 6.521004243e+01 9.066196338e+01 9.066196338e+01 3.494063564e+01 3.494063564e+01 9.933397325e+01 9.933397325e+01 1.28 5.932286528e+01 5.932286528e+01 8.244441530e+01 8.244441530e+01 3.127252677e+01 3.127252677e+01 9.060510540e+01 9.060510540e+01 1.30 5.372121805e+01 5.372121805e+01 7.492731276e+01 7.492731276e+01 2.792120861e+01 2.792120861e+01 8.248180632e+01 8.248180632e+01 1.32 4.840521377e+01 4.840521377e+01 6.807144645e+01 6.807144645e+01 2.485996052e+01 2.485996052e+01 7.493614328e+01 7.493614328e+01 1.34 4.337601592e+01 4.337601592e+01 6.182014671e+01 6.182014671e+01 2.206756884e+01 2.206756884e+01 6.794658236e+01 6.794658236e+01 1.36 3.865630439e+01 3.865630439e+01 5.611429519e+01 5.611429519e+01 1.952185082e+01 1.952185082e+01 6.148945013e+01 6.148945013e+01 1.38 3.428850272e+01 3.428850272e+01 5.089886575e+01 5.089886575e+01 1.720160216e+01 1.720160216e+01 5.553693692e+01 5.553693692e+01 1.40 3.030554091e+01 3.030554091e+01 4.612607376e+01 4.612607376e+01 1.508815703e+01 1.508815703e+01 5.006321332e+01 5.006321332e+01 1.42 2.669100107e+01 2.669100107e+01 4.175678226e+01 4.175678226e+01 1.316632599e+01 1.316632599e+01 4.505024706e+01 4.505024706e+01 1.44 2.341667818e+01 2.341667818e+01 3.775153659e+01 3.775153659e+01 1.142179501e+01 1.142179501e+01 4.048577576e+01 4.048577576e+01 1.46 2.045483037e+01 2.045483037e+01 3.407573330e+01 3.407573330e+01 9.840888060e+00 9.840888060e+00 3.635359053e+01 3.635359053e+01 1.48 1.777957209e+01 1.777957209e+01 3.069800593e+01 3.069800593e+01 8.410868294e+00 8.410868294e+00 3.262194134e+01 3.262194134e+01 1.50 1.536855789e+01 1.536855789e+01 2.759067405e+01 2.759067405e+01 7.121090038e+00 7.121090038e+00 2.925515962e+01 2.925515962e+01 1.52 1.320090126e+01 1.320090126e+01 2.472675565e+01 2.472675565e+01 5.960729134e+00 5.960729134e+00 2.622155835e+01 2.622155835e+01 1.54 1.125951180e+01 1.125951180e+01 2.208321003e+01 2.208321003e+01 4.919779206e+00 4.919779206e+00 2.349190214e+01 2.349190214e+01 1.56 9.528171033e+00 9.528171033e+00 1.964369349e+01 1.964369349e+01 3.988665021e+00 3.988665021e+00 2.103921660e+01 2.103921660e+01 1.58 7.990911601e+00 7.990911601e+00 1.739406561e+01 1.739406561e+01 3.158948745e+00 3.158948745e+00 1.883836926e+01 1.883836926e+01 1.60 6.632157625e+00 6.632157625e+00 1.532248361e+01 1.532248361e+01 2.422897147e+00 2.422897147e+00 1.686483125e+01 1.686483125e+01 1.62 5.436230696e+00 5.436230696e+00 1.341809469e+01 1.341809469e+01 1.772528550e+00 1.772528550e+00 1.509450114e+01 1.509450114e+01 1.64 4.388803685e+00 4.388803685e+00 1.167225922e+01 1.167225922e+01 1.200248249e+00 1.200248249e+00 1.350545270e+01 1.350545270e+01 1.66 3.476570884e+00 3.476570884e+00 1.008376393e+01 1.008376393e+01 6.990676587e-01 6.990676587e-01 1.207759044e+01 1.207759044e+01 1.68 2.686063090e+00 2.686063090e+00 8.654765175e+00 8.654765175e+00 2.622335851e-01 2.622335851e-01 1.079185868e+01 1.079185868e+01 1.70 2.004225355e+00 2.004225355e+00 7.387627011e+00 7.387627011e+00 -1.166566643e-01 -1.166566643e-01 9.629764870e+00 9.629764870e+00 1.72 1.419590433e+00 1.419590433e+00 6.276490915e+00 6.276490915e+00 -4.419081193e-01 -4.419081193e-01 8.576297770e+00 8.576297770e+00 1.74 9.207968606e-01 9.207968606e-01 5.305596383e+00 5.305596383e+00 -7.185013010e-01 -7.185013010e-01 7.618794760e+00 7.618794760e+00 1.76 4.964928268e-01 4.964928268e-01 4.458462808e+00 4.458462808e+00 -9.518611056e-01 -9.518611056e-01 6.745012665e+00 6.745012665e+00 1.78 1.355911011e-01 1.355911011e-01 3.718852288e+00 3.718852288e+00 -1.147601925e+00 -1.147601925e+00 5.942911196e+00 5.942911196e+00 1.80 -1.725547367e-01 -1.725547367e-01 3.071052933e+00 3.071052933e+00 -1.312053473e+00 -1.312053473e+00 5.202272988e+00 5.202272988e+00 1.82 -4.381887719e-01 -4.381887719e-01 2.499462602e+00 2.499462602e+00 -1.450953701e+00 -1.450953701e+00 4.514016925e+00 4.514016925e+00 1.84 -6.712441844e-01 -6.712441844e-01 1.988862152e+00 1.988862152e+00 -1.569779804e+00 -1.569779804e+00 3.870766139e+00 3.870766139e+00 1.86 -8.814371810e-01 -8.814371810e-01 1.524539456e+00 1.524539456e+00 -1.674149451e+00 -1.674149451e+00 3.266315975e+00 3.266315975e+00 1.88 -1.078351836e+00 -1.078351836e+00 1.093790283e+00 1.093790283e+00 -1.769945544e+00 -1.769945544e+00 2.695395359e+00 2.695395359e+00 1.90 -1.271540202e+00 -1.271540202e+00 6.830870348e-01 6.830870348e-01 -1.863313523e+00 -1.863313523e+00 2.151736674e+00 2.151736674e+00 1.92 -1.467887551e+00 -1.467887551e+00 2.815784272e-01 2.815784272e-01 -1.958814538e+00 -1.958814538e+00 1.626331876e+00 1.626331876e+00 1.94 -1.663680404e+00 -1.663680404e+00 -1.074239196e-01 -1.074239196e-01 -2.053942759e+00 -2.053942759e+00 1.123028509e+00 1.123028509e+00 1.96 -1.852602688e+00 -1.852602688e+00 -4.762753033e-01 -4.762753033e-01 -2.144226792e+00 -2.144226792e+00 6.497050453e-01 6.497050453e-01 1.98 -2.030299106e+00 -2.030299106e+00 -8.214673872e-01 -8.214673872e-01 -2.227309035e+00 -2.227309035e+00 2.091438131e-01 2.091438131e-01 2.00 -2.196280914e+00 -2.196280914e+00 -1.143805431e+00 -1.143805431e+00 -2.303051783e+00 -2.303051783e+00 -2.006065108e-01 -2.006065108e-01 2.02 -2.350775739e+00 -2.350775739e+00 -1.444072625e+00 -1.444072625e+00 -2.371353083e+00 -2.371353083e+00 -5.816731080e-01 -5.816731080e-01 2.04 -2.494161402e+00 -2.494161402e+00 -1.723000463e+00 -1.723000463e+00 -2.432050222e+00 -2.432050222e+00 -9.359673694e-01 -9.359673694e-01 2.06 -2.627361465e+00 -2.627361465e+00 -1.981369570e+00 -1.981369570e+00 -2.484971200e+00 -2.484971200e+00 -1.265129726e+00 -1.265129726e+00 2.08 -2.750628166e+00 -2.750628166e+00 -2.220053503e+00 -2.220053503e+00 -2.531484777e+00 -2.531484777e+00 -1.570367276e+00 -1.570367276e+00 2.10 -2.864023745e+00 -2.864023745e+00 -2.439823336e+00 -2.439823336e+00 -2.572038729e+00 -2.572038729e+00 -1.852594614e+00 -1.852594614e+00 2.12 -2.967549379e+00 -2.967549379e+00 -2.641620949e+00 -2.641620949e+00 -2.606673857e+00 -2.606673857e+00 -2.113026721e+00 -2.113026721e+00 2.14 -3.061220948e+00 -3.061220948e+00 -2.826363576e+00 -2.826363576e+00 -2.635558605e+00 -2.635558605e+00 -2.352688299e+00 -2.352688299e+00 2.16 -3.145258119e+00 -3.145258119e+00 -2.994596906e+00 -2.994596906e+00 -2.658856409e+00 -2.658856409e+00 -2.572527821e+00 -2.572527821e+00 2.18 -3.220013575e+00 -3.220013575e+00 -3.146631134e+00 -3.146631134e+00 -2.676719496e+00 -2.676719496e+00 -2.773413735e+00 -2.773413735e+00 2.20 -3.285679891e+00 -3.285679891e+00 -3.282756215e+00 -3.282756215e+00 -2.689259306e+00 -2.689259306e+00 -2.955866009e+00 -2.955866009e+00 2.22 -3.342337737e+00 -3.342337737e+00 -3.403460202e+00 -3.403460202e+00 -2.696491824e+00 -2.696491824e+00 -3.120219668e+00 -3.120219668e+00 2.24 -3.389998542e+00 -3.389998542e+00 -3.509629576e+00 -3.509629576e+00 -2.698457480e+00 -2.698457480e+00 -3.266868228e+00 -3.266868228e+00 2.26 -3.428587710e+00 -3.428587710e+00 -3.601696971e+00 -3.601696971e+00 -2.695249038e+00 -2.695249038e+00 -3.396430837e+00 -3.396430837e+00 2.28 -3.457947656e+00 -3.457947656e+00 -3.680104021e+00 -3.680104021e+00 -2.686998604e+00 -2.686998604e+00 -3.509827057e+00 -3.509827057e+00 2.30 -3.477875095e+00 -3.477875095e+00 -3.745320706e+00 -3.745320706e+00 -2.673876571e+00 -2.673876571e+00 -3.607596628e+00 -3.607596628e+00 2.32 -3.488361212e+00 -3.488361212e+00 -3.798150913e+00 -3.798150913e+00 -2.656239951e+00 -2.656239951e+00 -3.690586527e+00 -3.690586527e+00 2.34 -3.490212015e+00 -3.490212015e+00 -3.840330602e+00 -3.840330602e+00 -2.634924580e+00 -2.634924580e+00 -3.760443822e+00 -3.760443822e+00 2.36 -3.485281046e+00 -3.485281046e+00 -3.872849163e+00 -3.872849163e+00 -2.610398391e+00 -2.610398391e+00 -3.818222393e+00 -3.818222393e+00 2.38 -3.474482614e+00 -3.474482614e+00 -3.896464064e+00 -3.896464064e+00 -2.583013072e+00 -2.583013072e+00 -3.864762078e+00 -3.864762078e+00 2.40 -3.458282789e+00 -3.458282789e+00 -3.911860517e+00 -3.911860517e+00 -2.553088222e+00 -2.553088222e+00 -3.900852216e+00 -3.900852216e+00 2.42 -3.436839963e+00 -3.436839963e+00 -3.919322714e+00 -3.919322714e+00 -2.520907625e+00 -2.520907625e+00 -3.926975276e+00 -3.926975276e+00 2.44 -3.410470586e+00 -3.410470586e+00 -3.919256758e+00 -3.919256758e+00 -2.486740705e+00 -2.486740705e+00 -3.943770574e+00 -3.943770574e+00 2.46 -3.379614233e+00 -3.379614233e+00 -3.912153942e+00 -3.912153942e+00 -2.450846723e+00 -2.450846723e+00 -3.951946130e+00 -3.951946130e+00 2.48 -3.344708180e+00 -3.344708180e+00 -3.898463980e+00 -3.898463980e+00 -2.413476365e+00 -2.413476365e+00 -3.952155404e+00 -3.952155404e+00 2.50 -3.306114754e+00 -3.306114754e+00 -3.878587914e+00 -3.878587914e+00 -2.374874102e+00 -2.374874102e+00 -3.944999412e+00 -3.944999412e+00 2.52 -3.264195794e+00 -3.264195794e+00 -3.852912950e+00 -3.852912950e+00 -2.335187267e+00 -2.335187267e+00 -3.931030170e+00 -3.931030170e+00 2.54 -3.219331768e+00 -3.219331768e+00 -3.821827146e+00 -3.821827146e+00 -2.294508925e+00 -2.294508925e+00 -3.910751835e+00 -3.910751835e+00 2.56 -3.171911295e+00 -3.171911295e+00 -3.786856504e+00 -3.786856504e+00 -2.253016081e+00 -2.253016081e+00 -3.884615526e+00 -3.884615526e+00 2.58 -3.122325860e+00 -3.122325860e+00 -3.748782725e+00 -3.748782725e+00 -2.210871318e+00 -2.210871318e+00 -3.853004102e+00 -3.853004102e+00 2.60 -3.070970620e+00 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