# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1986--Foiles-S-M-Baskes-M-I-Daw-M-S--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = AuPd # 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 1.234235077e+03 1.234235077e+03 nan nan 0.78 nan nan nan nan 1.113673181e+03 1.113673181e+03 nan nan 0.80 nan nan nan nan 1.006502062e+03 1.006502062e+03 nan nan 0.82 nan nan nan nan 9.110128433e+02 9.110128433e+02 nan nan 0.84 nan nan nan nan 8.257444946e+02 8.257444946e+02 nan nan 0.86 nan nan nan nan 7.494446111e+02 7.494446111e+02 nan nan 0.88 1.141819558e+03 1.141819558e+03 nan nan 6.810367426e+02 6.810367426e+02 nan nan 0.90 1.041086829e+03 1.041086829e+03 nan nan 6.195910029e+02 6.195910029e+02 nan nan 0.92 9.502904493e+02 9.502904493e+02 nan nan 5.643006960e+02 5.643006960e+02 nan nan 0.94 8.683142761e+02 8.683142761e+02 nan nan 5.144670606e+02 5.144670605e+02 nan nan 0.96 7.941845156e+02 7.941845156e+02 nan nan 4.694797138e+02 4.694797138e+02 nan nan 0.98 7.270503717e+02 7.270503717e+02 nan nan 4.288063038e+02 4.288063038e+02 1.096106439e+03 1.096106439e+03 1.00 6.661669582e+02 6.661669582e+02 9.384803132e+02 9.384803132e+02 3.919799077e+02 3.919799077e+02 1.007386520e+03 1.007386520e+03 1.02 6.108771731e+02 6.108771731e+02 8.626774830e+02 8.626774830e+02 3.585914834e+02 3.585914834e+02 9.266570130e+02 9.266570130e+02 1.04 5.606032322e+02 5.606032322e+02 7.936368325e+02 7.936368325e+02 3.282800354e+02 3.282800354e+02 8.531016176e+02 8.531016176e+02 1.06 5.148334218e+02 5.148334218e+02 7.306768825e+02 7.306768825e+02 3.007272979e+02 3.007272979e+02 7.859983376e+02 7.859983376e+02 1.08 4.731168761e+02 4.731168761e+02 6.731948793e+02 6.731948793e+02 2.756526184e+02 2.756526184e+02 7.247081318e+02 7.247081318e+02 1.10 4.350519577e+02 4.350519577e+02 6.206537542e+02 6.206537542e+02 2.528060559e+02 2.528060559e+02 6.686626141e+02 6.686626141e+02 1.12 4.002821450e+02 4.002821450e+02 5.725771051e+02 5.725771051e+02 2.319666553e+02 2.319666553e+02 6.173565586e+02 6.173565586e+02 1.14 3.684899500e+02 3.684899500e+02 5.285404097e+02 5.285404097e+02 2.129380801e+02 2.129380801e+02 5.703398803e+02 5.703398803e+02 1.16 3.393922139e+02 3.393922139e+02 4.881639882e+02 4.881639882e+02 1.955448222e+02 1.955448222e+02 5.272103277e+02 5.272103277e+02 1.18 3.127359313e+02 3.127359313e+02 4.511084989e+02 4.511084989e+02 1.796305032e+02 1.796305032e+02 4.876086057e+02 4.876086057e+02 1.20 2.882933996e+02 2.882933996e+02 4.170699905e+02 4.170699905e+02 1.650555891e+02 1.650555891e+02 4.512123422e+02 4.512123422e+02 1.22 2.658613202e+02 2.658613202e+02 3.857756673e+02 3.857756673e+02 1.516950822e+02 1.516950822e+02 4.177319424e+02 4.177319424e+02 1.24 2.452572155e+02 2.452572155e+02 3.569788753e+02 3.569788753e+02 1.394360903e+02 1.394360903e+02 3.869071219e+02 3.869071219e+02 1.26 2.263164109e+02 2.263164109e+02 3.304588134e+02 3.304588134e+02 1.281780139e+02 1.281780139e+02 3.585036650e+02 3.585036650e+02 1.28 2.088908443e+02 2.088908443e+02 3.060164391e+02 3.060164391e+02 1.178304921e+02 1.178304921e+02 3.323106768e+02 3.323106768e+02 1.30 1.928476574e+02 1.928476574e+02 2.834724963e+02 2.834724963e+02 1.083124010e+02 1.083124010e+02 3.081371573e+02 3.081371573e+02 1.32 1.780657696e+02 1.780657696e+02 2.626636604e+02 2.626636604e+02 9.954981934e+01 9.954981934e+01 2.858108910e+02 2.858108910e+02 1.34 1.644359778e+02 1.644359778e+02 2.434426431e+02 2.434426431e+02 9.147641243e+01 9.147641243e+01 2.651759282e+02 2.651759282e+02 1.36 1.518596979e+02 1.518596979e+02 2.256761011e+02 2.256761011e+02 8.403238436e+01 8.403238436e+01 2.460906148e+02 2.460906148e+02 1.38 1.402477339e+02 1.402477339e+02 2.092431378e+02 2.092431378e+02 7.716369175e+01 7.716369175e+01 2.284267525e+02 2.284267525e+02 1.40 1.295191393e+02 1.295191393e+02 1.940338564e+02 1.940338564e+02 7.082138023e+01 7.082138023e+01 2.120678638e+02 2.120678638e+02 1.42 1.196003193e+02 1.196003193e+02 1.799486573e+02 1.799486573e+02 6.496115659e+01 6.496115659e+01 1.969081510e+02 1.969081510e+02 1.44 1.104242534e+02 1.104242534e+02 1.668961980e+02 1.668961980e+02 5.954251064e+01 5.954251064e+01 1.828511618e+02 1.828511618e+02 1.46 1.019303099e+02 1.019303099e+02 1.547936456e+02 1.547936456e+02 5.452882783e+01 5.452882783e+01 1.698086547e+02 1.698086547e+02 1.48 9.406329239e+01 9.406329239e+01 1.435653570e+02 1.435653570e+02 4.988681522e+01 4.988681522e+01 1.577004764e+02 1.577004764e+02 1.50 8.677265338e+01 8.677265338e+01 1.331424600e+02 1.331424600e+02 4.558629540e+01 4.558629540e+01 1.464531979e+02 1.464531979e+02 1.52 8.001206540e+01 8.001206540e+01 1.234619944e+02 1.234619944e+02 4.159972696e+01 4.159972696e+01 1.359999948e+02 1.359999948e+02 1.54 7.373955342e+01 7.373955342e+01 1.144663191e+02 1.144663191e+02 3.790201120e+01 3.790201120e+01 1.262798333e+02 1.262798333e+02 1.56 6.791675692e+01 6.791675692e+01 1.061028853e+02 1.061028853e+02 3.447028670e+01 3.447028670e+01 1.172366526e+02 1.172366526e+02 1.58 6.250869390e+01 6.250869390e+01 9.832337274e+01 9.832337274e+01 3.128653333e+01 3.128653333e+01 1.088190810e+02 1.088190810e+02 1.60 5.748332171e+01 5.748332171e+01 9.108315597e+01 9.108315597e+01 2.832984265e+01 2.832984265e+01 1.009801708e+02 1.009801708e+02 1.62 5.281146494e+01 5.281146494e+01 8.434174263e+01 8.434174263e+01 2.558713695e+01 2.558713695e+01 9.367661084e+01 9.367661084e+01 1.64 4.846582726e+01 4.846582726e+01 7.806174228e+01 7.806174228e+01 2.304237018e+01 2.304237018e+01 8.686869705e+01 8.686869705e+01 1.66 4.442176231e+01 4.442176231e+01 7.220906320e+01 7.220906320e+01 2.068940558e+01 2.068940558e+01 8.051997014e+01 8.051997014e+01 1.68 4.065661354e+01 4.065661354e+01 6.675231661e+01 6.675231661e+01 1.851425537e+01 1.851425537e+01 7.459692301e+01 7.459692301e+01 1.70 3.714952252e+01 3.714952252e+01 6.166259779e+01 6.166259779e+01 1.650571761e+01 1.650571761e+01 6.906875281e+01 6.906875281e+01 1.72 3.388433531e+01 3.388433531e+01 5.691329917e+01 5.691329917e+01 1.465330008e+01 1.465330008e+01 6.390712483e+01 6.390712483e+01 1.74 3.084130744e+01 3.084130744e+01 5.247987002e+01 5.247987002e+01 1.294715702e+01 1.294715702e+01 5.908575292e+01 5.908575292e+01 1.76 2.800835563e+01 2.800835563e+01 4.833971323e+01 4.833971323e+01 1.137804936e+01 1.137804936e+01 5.458041048e+01 5.458041048e+01 1.78 2.537076207e+01 2.537076207e+01 4.447221070e+01 4.447221070e+01 9.937291762e+00 9.937291762e+00 5.036888797e+01 5.036888797e+01 1.80 2.292216356e+01 2.292216356e+01 4.085787345e+01 4.085787345e+01 8.616535363e+00 8.616535363e+00 4.643055075e+01 4.643055075e+01 1.82 2.064872902e+01 2.064872902e+01 3.747882108e+01 3.747882108e+01 7.407945168e+00 7.407945168e+00 4.274634575e+01 4.274634575e+01 1.84 1.853956274e+01 1.853956274e+01 3.432188457e+01 3.432188457e+01 6.304107633e+00 6.304107633e+00 3.929867691e+01 3.929867691e+01 1.86 1.658440270e+01 1.658440270e+01 3.136949552e+01 3.136949552e+01 5.297923438e+00 5.297923438e+00 3.607131185e+01 3.607131185e+01 1.88 1.477361170e+01 1.477361170e+01 2.860963416e+01 2.860963416e+01 4.382559013e+00 4.382559013e+00 3.305290034e+01 3.305290034e+01 1.90 1.309813900e+01 1.309813900e+01 2.603689848e+01 2.603689848e+01 3.551480007e+00 3.551480007e+00 3.022494862e+01 3.022494862e+01 1.92 1.154951329e+01 1.154951329e+01 2.363829500e+01 2.363829500e+01 2.798776303e+00 2.798776303e+00 2.758468930e+01 2.758468930e+01 1.94 1.011971555e+01 1.011971555e+01 2.140331673e+01 2.140331673e+01 2.118621345e+00 2.118621345e+00 2.511965053e+01 2.511965053e+01 1.96 8.801184938e+00 8.801184938e+00 1.932206287e+01 1.932206287e+01 1.505471540e+00 1.505471540e+00 2.281956162e+01 2.281956162e+01 1.98 7.586754073e+00 7.586754073e+00 1.738519585e+01 1.738519585e+01 9.538364149e-01 9.538364149e-01 2.067440397e+01 2.067440397e+01 2.00 6.469693709e+00 6.469693709e+00 1.558388547e+01 1.558388547e+01 4.591089651e-01 4.591089651e-01 1.867492388e+01 1.867492388e+01 2.02 5.443649300e+00 5.443649300e+00 1.390985235e+01 1.390985235e+01 1.647850627e-02 1.647850627e-02 1.681244575e+01 1.681244575e+01 2.04 4.502614608e+00 4.502614608e+00 1.235529430e+01 1.235529430e+01 -3.785514028e-01 -3.785514028e-01 1.507880304e+01 1.507880304e+01 2.06 3.640913741e+00 3.640913741e+00 1.091279124e+01 1.091279124e+01 -7.299075923e-01 -7.299075923e-01 1.346611651e+01 1.346611651e+01 2.08 2.853183158e+00 2.853183158e+00 9.575341260e+00 9.575341260e+00 -1.041169332e+00 -1.041169332e+00 1.196704404e+01 1.196704404e+01 2.10 2.134355603e+00 2.134355603e+00 8.336513826e+00 8.336513826e+00 -1.316478612e+00 -1.316478612e+00 1.057467124e+01 1.057467124e+01 2.12 1.479645701e+00 1.479645701e+00 7.190159828e+00 7.190159828e+00 -1.559462327e+00 -1.559462327e+00 9.282493721e+00 9.282493721e+00 2.14 8.845370050e-01 8.845370050e-01 6.130378745e+00 6.130378745e+00 -1.773086931e+00 -1.773086931e+00 8.084301781e+00 8.084301781e+00 2.16 3.447748864e-01 3.447748864e-01 5.151654451e+00 5.151654451e+00 -1.960078520e+00 -1.960078520e+00 6.974295913e+00 6.974295913e+00 2.18 -1.440682185e-01 -1.440682185e-01 4.248822089e+00 4.248822089e+00 -2.123030125e+00 -2.123030125e+00 5.947073943e+00 5.947073943e+00 2.20 -5.852367413e-01 -5.852367413e-01 3.417077964e+00 3.417077964e+00 -2.264308651e+00 -2.264308651e+00 4.997479381e+00 4.997479381e+00 2.22 -9.823935076e-01 -9.823935076e-01 2.651763288e+00 2.651763288e+00 -2.386004524e+00 -2.386004524e+00 4.120649853e+00 4.120649853e+00 2.24 -1.338842389e+00 -1.338842389e+00 1.948649743e+00 1.948649743e+00 -2.490154084e+00 -2.490154084e+00 3.311995236e+00 3.311995236e+00 2.26 -1.657101865e+00 -1.657101865e+00 1.303732069e+00 1.303732069e+00 -2.578495235e+00 -2.578495235e+00 2.567158591e+00 2.567158591e+00 2.28 -1.940950727e+00 -1.940950727e+00 7.132019121e-01 7.132019121e-01 -2.652570256e+00 -2.652570256e+00 1.882092284e+00 1.882092284e+00 2.30 -2.193012934e+00 -2.193012934e+00 1.734456759e-01 1.734456759e-01 -2.713433541e+00 -2.713433541e+00 1.252848242e+00 1.252848242e+00 2.32 -2.415752412e+00 -2.415752412e+00 -3.189759745e-01 -3.189759745e-01 -2.763057135e+00 -2.763057135e+00 6.758078044e-01 6.758078044e-01 2.34 -2.611546378e+00 -2.611546378e+00 -7.671365354e-01 -7.671365354e-01 -2.802384739e+00 -2.802384739e+00 1.476342061e-01 1.476342061e-01 2.36 -2.782608357e+00 -2.782608357e+00 -1.173833648e+00 -1.173833648e+00 -2.832466116e+00 -2.832466116e+00 -3.348721912e-01 -3.348721912e-01 2.38 -2.931372184e+00 -2.931372184e+00 -1.542058444e+00 -1.542058444e+00 -2.854241477e+00 -2.854241477e+00 -7.747283355e-01 -7.747283355e-01 2.40 -3.059793473e+00 -3.059793473e+00 -1.874123025e+00 -1.874123025e+00 -2.868553218e+00 -2.868553218e+00 -1.174610113e+00 -1.174610113e+00 2.42 -3.169245457e+00 -3.169245457e+00 -2.172638483e+00 -2.172638483e+00 -2.876294234e+00 -2.876294234e+00 -1.537389333e+00 -1.537389333e+00 2.44 -3.261211365e+00 -3.261211365e+00 -2.440160205e+00 -2.440160205e+00 -2.878029169e+00 -2.878029169e+00 -1.865028249e+00 -1.865028249e+00 2.46 -3.337260797e+00 -3.337260797e+00 -2.678875762e+00 -2.678875762e+00 -2.874347301e+00 -2.874347301e+00 -2.160426739e+00 -2.160426739e+00 2.48 -3.398856312e+00 -3.398856312e+00 -2.890846968e+00 -2.890846968e+00 -2.865800201e+00 -2.865800201e+00 -2.425829664e+00 -2.425829664e+00 2.50 -3.447536014e+00 -3.447536014e+00 -3.078007977e+00 -3.078007977e+00 -2.852884874e+00 -2.852884874e+00 -2.663280705e+00 -2.663280705e+00 2.52 -3.483894197e+00 -3.483894197e+00 -3.242172486e+00 -3.242172486e+00 -2.836049748e+00 -2.836049748e+00 -2.874742161e+00 -2.874742161e+00 2.54 -3.509372115e+00 -3.509372115e+00 -3.385040579e+00 -3.385040579e+00 -2.815698301e+00 -2.815698301e+00 -3.062056584e+00 -3.062056584e+00 2.56 -3.524979165e+00 -3.524979165e+00 -3.508205222e+00 -3.508205222e+00 -2.792204701e+00 -2.792204701e+00 -3.226989741e+00 -3.226989741e+00 2.58 -3.531647321e+00 -3.531647321e+00 -3.613158433e+00 -3.613158433e+00 -2.765718164e+00 -2.765718164e+00 -3.371322213e+00 -3.371322213e+00 2.60 -3.530234442e+00 -3.530234442e+00 -3.701297043e+00 -3.701297043e+00 -2.736302700e+00 -2.736302700e+00 -3.496383185e+00 -3.496383185e+00 2.62 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