# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2017--Kim-J-S-Seol-D-Ji-J-et-al--Pt-Ti # implementation = 2017--Kim-J-S--Pt-Ti--LAMMPS--ipr1 # composition = Pt3Ti # 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 1.623798044e+03 nan nan 0.90 1.504460384e+03 nan nan 0.92 1.393590989e+03 nan nan 0.94 1.290602044e+03 nan nan 0.96 1.194945843e+03 1.358274231e+03 nan 0.98 1.106112093e+03 1.268842812e+03 1.523433204e+03 1.00 1.023625398e+03 1.185019312e+03 1.426288955e+03 1.02 9.470429039e+02 1.106464784e+03 1.335035794e+03 1.04 8.759521118e+02 1.032860070e+03 1.249330284e+03 1.06 8.099688230e+02 9.639046896e+02 1.168848264e+03 1.08 7.487352303e+02 8.993157838e+02 1.093283814e+03 1.10 6.919181330e+02 8.388271215e+02 1.022348264e+03 1.12 6.392072698e+02 7.821881554e+02 9.557692649e+02 1.14 5.903137656e+02 7.291631310e+02 8.932898992e+02 1.16 5.449686805e+02 6.795302441e+02 8.346678411e+02 1.18 5.029216555e+02 6.330808443e+02 7.796745604e+02 1.20 4.639396503e+02 5.896186819e+02 7.280945672e+02 1.22 4.278057640e+02 5.489591958e+02 6.797246958e+02 1.24 3.943181357e+02 5.109288420e+02 6.343734275e+02 1.26 3.632889195e+02 4.753644579e+02 5.918602479e+02 1.28 3.345433270e+02 4.421126627e+02 5.520150389e+02 1.30 3.079187353e+02 4.110292904e+02 5.146775018e+02 1.32 2.832638545e+02 3.819788553e+02 4.796966121e+02 1.34 2.604379514e+02 3.548340462e+02 4.469301030e+02 1.36 2.393101256e+02 3.294752506e+02 4.162439767e+02 1.38 2.197586351e+02 3.057901039e+02 3.875120412e+02 1.40 2.016702657e+02 2.836730653e+02 3.606154724e+02 1.42 1.849397456e+02 2.630250165e+02 3.354424002e+02 1.44 1.694691972e+02 2.437528848e+02 3.118875160e+02 1.46 1.551676279e+02 2.257692855e+02 2.898517024e+02 1.48 1.419504545e+02 2.089921866e+02 2.692416825e+02 1.50 1.297390600e+02 1.933445911e+02 2.499696879e+02 1.52 1.184603809e+02 1.787542387e+02 2.319531458e+02 1.54 1.080465224e+02 1.651533236e+02 2.151143825e+02 1.56 9.843439975e+01 1.524782290e+02 1.993803435e+02 1.58 8.956540421e+01 1.406692772e+02 1.846823283e+02 1.60 8.138509172e+01 1.296704933e+02 1.709557410e+02 1.62 7.384289290e+01 1.194293833e+02 1.581398536e+02 1.64 6.689184299e+01 1.098967249e+02 1.461775830e+02 1.66 6.048833020e+01 1.010263700e+02 1.350152803e+02 1.68 5.459186126e+01 9.277505954e+01 1.246025315e+02 1.70 4.916484330e+01 8.510224826e+01 1.148919699e+02 1.72 4.417238046e+01 7.796994041e+01 1.058390982e+02 1.74 3.958208472e+01 7.134253479e+01 9.740212166e+01 1.76 3.536389968e+01 6.518667889e+01 8.954178947e+01 1.78 3.148993644e+01 5.947113165e+01 8.222124588e+01 1.80 2.793432090e+01 5.416663437e+01 7.540588933e+01 1.82 2.467305165e+01 4.924578924e+01 6.906323982e+01 1.84 2.168386761e+01 4.468294505e+01 6.316281358e+01 1.86 1.894612489e+01 4.045408968e+01 5.767600499e+01 1.88 1.644068219e+01 3.653674903e+01 5.257597516e+01 1.90 1.414979418e+01 3.290989193e+01 4.783754692e+01 1.92 1.205701231e+01 2.955384081e+01 4.343710591e+01 1.94 1.014709246e+01 2.645018767e+01 3.935250715e+01 1.96 8.405909139e+00 2.358171507e+01 3.556298716e+01 1.98 6.820375574e+00 2.093232195e+01 3.204908104e+01 2.00 5.378369460e+00 1.848695386e+01 2.879254439e+01 2.02 4.068663874e+00 1.623153744e+01 2.577627981e+01 2.04 2.880863057e+00 1.415291887e+01 2.298426756e+01 2.06 1.805342666e+00 1.223880600e+01 2.040150029e+01 2.08 8.331942686e-01 1.047771410e+01 1.801392163e+01 2.10 -4.382626768e-02 8.858914780e+00 1.580836829e+01 2.12 -8.333467651e-01 7.372388201e+00 1.377251567e+01 2.14 -1.542423314e+00 6.008778044e+00 1.189482654e+01 2.16 -2.177581715e+00 4.759349335e+00 1.016450279e+01 2.18 -2.744855982e+00 3.615948838e+00 8.571440038e+00 2.20 -3.249824111e+00 2.570967896e+00 7.106184952e+00 2.22 -3.697641317e+00 1.617307552e+00 5.759895039e+00 2.24 -4.093070905e+00 7.483458326e-01 4.524300853e+00 2.26 -4.440512940e+00 -4.209294599e-02 3.391670451e+00 2.28 -4.744030878e+00 -7.597669549e-01 2.354775983e+00 2.30 -5.007376287e+00 -1.410043838e+00 1.406862274e+00 2.32 -5.234011805e+00 -1.997926028e+00 5.416172874e-01 2.34 -5.427132454e+00 -2.528074469e+00 -2.468556445e-01 2.36 -5.589685419e+00 -3.004830862e+00 -9.640639015e-01 2.38 -5.724388412e+00 -3.432238498e+00 -1.615150084e+00 2.40 -5.833746708e+00 -3.814061793e+00 -2.204915033e+00 2.42 -5.920068951e+00 -4.153804588e+00 -2.737839473e+00 2.44 -5.985481828e+00 -4.454727297e+00 -3.218104320e+00 2.46 -6.031943673e+00 -4.719862962e+00 -3.649609758e+00 2.48 -6.061257083e+00 -4.952032289e+00 -4.035993143e+00 2.50 -6.075080624e+00 -5.153857729e+00 -4.380645816e+00 2.52 -6.074939683e+00 -5.327776665e+00 -4.686728885e+00 2.54 -6.062236525e+00 -5.476053754e+00 -4.957188035e+00 2.56 -6.038259623e+00 -5.600792474e+00 -5.194767417e+00 2.58 -6.004192299e+00 -5.703945934e+00 -5.402022681e+00 2.60 -5.961120733e+00 -5.787326986e+00 -5.581333206e+00 2.62 -5.910041386e+00 -5.852617688e+00 -5.734913563e+00 2.64 -5.851867875e+00 -5.901378154e+00 -5.864824271e+00 2.66 -5.787437339e+00 -5.935054826e+00 -5.972981872e+00 2.68 -5.717516337e+00 -5.954988212e+00 -6.061168375e+00 2.70 -5.642806309e+00 -5.962420123e+00 -6.131040120e+00 2.72 -5.563948629e+00 -5.958500429e+00 -6.184136069e+00 2.74 -5.481529287e+00 -5.944293386e+00 -6.221885582e+00 2.76 -5.396083213e+00 -5.920783532e+00 -6.245615698e+00 2.78 -5.308098290e+00 -5.888881204e+00 -6.256557952e+00 2.80 -5.218019053e+00 -5.849427693e+00 -6.255854763e+00 2.82 -5.126250119e+00 -5.803200055e+00 -6.244565415e+00 2.84 -5.033159358e+00 -5.750915599e+00 -6.223671648e+00 2.86 -4.939080818e+00 -5.693236084e+00 -6.194082899e+00 2.88 -4.844317438e+00 -5.630771631e+00 -6.156641198e+00 2.90 -4.749143544e+00 -5.564084373e+00 -6.112125758e+00 2.92 -4.653807167e+00 -5.493691869e+00 -6.061257260e+00 2.94 -4.558532170e+00 -5.420070274e+00 -6.004701863e+00 2.96 -4.463520228e+00 -5.343657308e+00 -5.943074954e+00 2.98 -4.368952640e+00 -5.264855017e+00 -5.876944653e+00 3.00 -4.274992010e+00 -5.184032350e+00 -5.806835087e+00 3.02 -4.181783801e+00 -5.101527558e+00 -5.733229453e+00 3.04 -4.089457755e+00 -5.017650434e+00 -5.656572877e+00 3.06 -3.998129219e+00 -4.932684392e+00 -5.577275085e+00 3.08 -3.907900351e+00 -4.846888412e+00 -5.495712894e+00 3.10 -3.818861246e+00 -4.760498844e+00 -5.412232546e+00 3.12 -3.731090961e+00 -4.673731090e+00 -5.327151878e+00 3.14 -3.644658463e+00 -4.586781171e+00 -5.240762351e+00 3.16 -3.559623506e+00 -4.499827180e+00 -5.153330943e+00 3.18 -3.476037429e+00 -4.413030642e+00 -5.065101914e+00 3.20 -3.393943898e+00 -4.326537765e+00 -4.976298452e+00 3.22 -3.313379579e+00 -4.240480619e+00 -4.887124210e+00 3.24 -3.234374765e+00 -4.154978220e+00 -4.797764733e+00 3.26 -3.156953944e+00 -4.070137541e+00 -4.708388795e+00 3.28 -3.081136323e+00 -3.986054453e+00 -4.619149639e+00 3.30 -3.006936311e+00 -3.902814592e+00 -4.530186134e+00 3.32 -2.934363954e+00 -3.820494175e+00 -4.441623855e+00 3.34 -2.863425338e+00 -3.739160746e+00 -4.353576075e+00 3.36 -2.794122957e+00 -3.658873872e+00 -4.266144618e+00 3.38 -2.726456046e+00 -3.579685791e+00 -4.179420706e+00 3.40 -2.660420888e+00 -3.501642010e+00 -4.093486533e+00 3.42 -2.596011087e+00 -3.424781858e+00 -4.008415058e+00 3.44 -2.533217823e+00 -3.349139001e+00 -3.924270576e+00 3.46 -2.472030079e+00 -3.274741914e+00 -3.841110081e+00 3.48 -2.412434846e+00 -3.201614326e+00 -3.758983585e+00 3.50 -2.354417309e+00 -3.129775621e+00 -3.677934677e+00 3.52 -2.297961010e+00 -3.059241217e+00 -3.598001042e+00 3.54 -2.243048004e+00 -2.990022912e+00 -3.519214948e+00 3.56 -2.189658981e+00 -2.922129205e+00 -3.441603687e+00 3.58 -2.137773392e+00 -2.855565591e+00 -3.365189994e+00 3.60 -2.087369544e+00 -2.790334834e+00 -3.289992431e+00 3.62 -2.038424696e+00 -2.726437216e+00 -3.216025744e+00 3.64 -1.990915132e+00 -2.663870771e+00 -3.143301192e+00 3.66 -1.944816226e+00 -2.602631497e+00 -3.071826854e+00 3.68 -1.900102500e+00 -2.542713549e+00 -3.001607912e+00 3.70 -1.856747670e+00 -2.484109419e+00 -2.932646913e+00 3.72 -1.814724679e+00 -2.426810103e+00 -2.864944011e+00 3.74 -1.774005729e+00 -2.370805248e+00 -2.798497189e+00 3.76 -1.734562301e+00 -2.316083288e+00 -2.733302470e+00 3.78 -1.696365171e+00 -2.262631576e+00 -2.669354104e+00 3.80 -1.659384420e+00 -2.210436490e+00 -2.606644747e+00 3.82 -1.623589439e+00 -2.159483544e+00 -2.545165622e+00 3.84 -1.588949042e+00 -2.109757475e+00 -2.484906668e+00 3.86 -1.556252201e+00 -2.061242336e+00 -2.425856682e+00 3.88 -1.534222472e+00 -2.013921564e+00 -2.368003442e+00 3.90 -1.536465587e+00 -1.967778057e+00 -2.311333824e+00 3.92 -1.519475869e+00 -1.922794228e+00 -2.255833914e+00 3.94 -1.490184826e+00 -1.878952066e+00 -2.201489101e+00 3.96 -1.461438392e+00 -1.836233179e+00 -2.148284172e+00 3.98 -1.433215305e+00 -1.794618843e+00 -2.096203392e+00 4.00 -1.405495689e+00 -1.754090031e+00 -2.045230585e+00 4.02 -1.378261077e+00 -1.714627452e+00 -1.995349196e+00 4.04 -1.351494417e+00 -1.676211574e+00 -1.946542363e+00 4.06 -1.325180064e+00 -1.638822647e+00 -1.898792971e+00 4.08 -1.299303757e+00 -1.602414627e+00 -1.852083705e+00 4.10 -1.273852588e+00 -1.564824944e+00 -1.806397099e+00 4.12 -1.248814947e+00 -1.516026107e+00 -1.761715584e+00 4.14 -1.224180469e+00 -1.442032656e+00 -1.718021521e+00 4.16 -1.199939959e+00 -1.376422706e+00 -1.675297244e+00 4.18 -1.176085315e+00 -1.347705468e+00 -1.633525087e+00 4.20 -1.152609439e+00 -1.319797854e+00 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-9.320670936e-01 -9.980499941e-01 4.58 -1.216076860e-01 -9.155319420e-01 -9.718025091e-01 4.60 -1.181950087e-01 -8.993797403e-01 -9.461704878e-01 4.62 -1.148729207e-01 -8.835897189e-01 -9.211403336e-01 4.64 -1.116390999e-01 -8.681415302e-01 -8.966986979e-01 4.66 -1.084912862e-01 -8.530153284e-01 -8.728324800e-01 4.68 -1.054272800e-01 -8.381918511e-01 -8.495288269e-01 4.70 -1.024449401e-01 -8.236525032e-01 -8.267751321e-01 4.72 -9.927848569e-02 -8.079898977e-01 -8.030508015e-01 4.74 -9.264342525e-02 -7.733849987e-01 -7.593241657e-01 4.76 -7.455784994e-02 -6.688721977e-01 -6.438638424e-01 4.78 -3.751606716e-02 -3.998693399e-01 -3.722233575e-01 4.80 -3.912655709e-23 -2.805220402e-22 -2.292777444e-22 4.82 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.84 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.86 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.92 0.000000000e+00 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