# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Starikov-S-V-Lopanitsyna-N-Y-Smirnova-D-E-Makarov-S-V--Si-Au # implementation = 2018--Starikov-S-V--Si-Au--LAMMPS--ipr1 # composition = Au2Si # 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 C1--CaF2--fluori 0.50 nan 0.52 nan 0.54 nan 0.56 nan 0.58 nan 0.60 nan 0.62 nan 0.64 nan 0.66 nan 0.68 nan 0.70 nan 0.72 nan 0.74 nan 0.76 nan 0.78 nan 0.80 nan 0.82 nan 0.84 nan 0.86 nan 0.88 nan 0.90 nan 0.92 nan 0.94 nan 0.96 2.861919070e+02 0.98 2.631255555e+02 1.00 2.419380482e+02 1.02 2.225341841e+02 1.04 2.047795441e+02 1.06 1.885523128e+02 1.08 1.733550591e+02 1.10 1.597230561e+02 1.12 1.471069797e+02 1.14 1.354110160e+02 1.16 1.245519059e+02 1.18 1.144601371e+02 1.20 1.051118035e+02 1.22 9.648869659e+01 1.24 8.855322547e+01 1.26 8.129178658e+01 1.28 7.468174675e+01 1.30 6.867932336e+01 1.32 6.322925464e+01 1.34 5.828923671e+01 1.36 5.380868234e+01 1.38 4.972736709e+01 1.40 4.598597552e+01 1.42 4.255581606e+01 1.44 3.941122515e+01 1.46 3.652903695e+01 1.48 3.388217243e+01 1.50 3.144269130e+01 1.52 2.901077531e+01 1.54 2.690793266e+01 1.56 2.491551825e+01 1.58 2.303029151e+01 1.60 2.124131389e+01 1.62 1.953707536e+01 1.64 1.790927305e+01 1.66 1.635816113e+01 1.68 1.488537336e+01 1.70 1.349108248e+01 1.72 1.217991113e+01 1.74 1.095554070e+01 1.76 9.716401312e+00 1.78 8.628879314e+00 1.80 7.586941953e+00 1.82 6.586029010e+00 1.84 5.631897936e+00 1.86 4.726660505e+00 1.88 3.869741068e+00 1.90 3.060966562e+00 1.92 2.301499658e+00 1.94 1.592118490e+00 1.96 9.326548995e-01 1.98 3.230699426e-01 2.00 -2.381116319e-01 2.02 -7.525046075e-01 2.04 -1.221488083e+00 2.06 -1.646070047e+00 2.08 -2.027317991e+00 2.10 -2.363526701e+00 2.12 -2.657701804e+00 2.14 -2.913901246e+00 2.16 -3.136406845e+00 2.18 -3.329347028e+00 2.20 -3.495918528e+00 2.22 -3.636206150e+00 2.24 -3.752064998e+00 2.26 -3.845556751e+00 2.28 -3.918533503e+00 2.30 -3.976346104e+00 2.32 -4.049136704e+00 2.34 -4.101982493e+00 2.36 -4.135512985e+00 2.38 -4.152225873e+00 2.40 -4.156396256e+00 2.42 -4.151503329e+00 2.44 -4.140432962e+00 2.46 -4.124966349e+00 2.48 -4.103375353e+00 2.50 -4.109410632e+00 2.52 -4.151041373e+00 2.54 -4.192578435e+00 2.56 -4.218643717e+00 2.58 -4.226339278e+00 2.60 -4.219271620e+00 2.62 -4.203145748e+00 2.64 -4.182633869e+00 2.66 -4.160406854e+00 2.68 -4.137310464e+00 2.70 -4.112876403e+00 2.72 -4.085714531e+00 2.74 -4.054739967e+00 2.76 -4.019053676e+00 2.78 -3.978024922e+00 2.80 -3.931541397e+00 2.82 -3.880001518e+00 2.84 -3.824066745e+00 2.86 -3.764439823e+00 2.88 -3.701986091e+00 2.90 -3.637666708e+00 2.92 -3.572484349e+00 2.94 -3.507356877e+00 2.96 -3.442819724e+00 2.98 -3.379518999e+00 3.00 -3.318087299e+00 3.02 -3.259027881e+00 3.04 -3.202727975e+00 3.06 -3.149465300e+00 3.08 -3.099085722e+00 3.10 -3.049353874e+00 3.12 -2.998403784e+00 3.14 -2.945200994e+00 3.16 -2.889078558e+00 3.18 -2.829570884e+00 3.20 -2.766375747e+00 3.22 -2.699418609e+00 3.24 -2.628919035e+00 3.26 -2.554615365e+00 3.28 -2.478213436e+00 3.30 -2.401645439e+00 3.32 -2.326263044e+00 3.34 -2.252959256e+00 3.36 -2.182272543e+00 3.38 -2.114446546e+00 3.40 -2.049502088e+00 3.42 -1.987293007e+00 3.44 -1.927547444e+00 3.46 -1.869651665e+00 3.48 -1.812761244e+00 3.50 -1.756198784e+00 3.52 -1.699495643e+00 3.54 -1.642377780e+00 3.56 -1.584569364e+00 3.58 -1.525843585e+00 3.60 -1.466174711e+00 3.62 -1.405796566e+00 3.64 -1.345715124e+00 3.66 -1.287652038e+00 3.68 -1.233124644e+00 3.70 -1.183268716e+00 3.72 -1.138606647e+00 3.74 -1.099145705e+00 3.76 -1.064559552e+00 3.78 -1.034288896e+00 3.80 -1.007618802e+00 3.82 -9.833828762e-01 3.84 -9.610917768e-01 3.86 -9.406032869e-01 3.88 -9.218141021e-01 3.90 -9.046142763e-01 3.92 -8.888879166e-01 3.94 -8.745131136e-01 3.96 -8.613627429e-01 3.98 -8.493048266e-01 4.00 -8.382032054e-01 4.02 -8.279185844e-01 4.04 -8.183081400e-01 4.06 -8.092267391e-01 4.08 -8.005271198e-01 4.10 -7.920613808e-01 4.12 -7.836913122e-01 4.14 -7.753085474e-01 4.16 -7.669106958e-01 4.18 -7.585215143e-01 4.20 -7.501666407e-01 4.22 -7.418725269e-01 4.24 -7.336676066e-01 4.26 -7.255813753e-01 4.28 -7.176444541e-01 4.30 -7.098887574e-01 4.32 -7.023470547e-01 4.34 -6.950531562e-01 4.36 -6.880303997e-01 4.38 -6.812664722e-01 4.40 -6.747427218e-01 4.42 -6.684401293e-01 4.44 -6.623174595e-01 4.46 -6.562815025e-01 4.48 -6.502305885e-01 4.50 -6.440619198e-01 4.52 -6.376707379e-01 4.54 -6.309513263e-01 4.56 -6.237957304e-01 4.58 -6.160946307e-01 4.60 -6.077359308e-01 4.62 -5.985760765e-01 4.64 -5.884089792e-01 4.66 -5.770151447e-01 4.68 -5.641668057e-01 4.70 -5.496259240e-01 4.72 -5.331442105e-01 4.74 -5.145804982e-01 4.76 -4.939605595e-01 4.78 -4.713193934e-01 4.80 -4.466885415e-01 4.82 -4.200969386e-01 4.84 -3.915719015e-01 4.86 -3.611420235e-01 4.88 -3.289278286e-01 4.90 -2.951814664e-01 4.92 -2.601837616e-01 4.94 -2.242381423e-01 4.96 -1.876730508e-01 4.98 -1.508432382e-01 5.00 -1.141305813e-01 5.02 -7.793904894e-02 5.04 -4.256245636e-02 5.06 -9.143780598e-03 5.08 2.102190852e-02 5.10 4.704768743e-02 5.12 6.846184536e-02 5.14 8.524879132e-02 5.16 9.772455751e-02 5.18 1.063723635e-01 5.20 1.117811798e-01 5.22 1.146041857e-01 5.24 1.155030598e-01 5.26 1.151128295e-01 5.28 1.140139171e-01 5.30 1.127120917e-01 5.32 1.116132388e-01 5.34 1.109838575e-01 5.36 1.109557905e-01 5.38 1.116251756e-01 5.40 1.131456202e-01 5.42 1.154080028e-01 5.44 1.181859013e-01 5.46 1.211624494e-01 5.48 1.239486507e-01 5.50 1.261036058e-01 5.52 1.271561239e-01 5.54 1.266274401e-01 5.56 1.240541959e-01 5.58 1.190116085e-01 5.60 1.111360680e-01 5.62 1.001686880e-01 5.64 8.612506217e-02 5.66 6.929366673e-02 5.68 5.017246809e-02 5.70 2.942107254e-02 5.72 7.801470967e-03 5.74 -1.387530068e-02 5.76 -3.481672859e-02 5.78 -5.431171261e-02 5.80 -7.191626660e-02 5.82 -8.734946146e-02 5.84 -1.002958412e-01 5.86 -1.104440084e-01 5.88 -1.174838503e-01 5.90 -1.211009681e-01 5.92 -1.211213369e-01 5.94 -1.179100676e-01 5.96 -1.119452639e-01 5.98 -1.036952473e-01 6.00 -9.362509848e-02