# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2014--Bonny-G-Grigorev-P-Terentyev-D--W-H-He-1 # implementation = 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1 # composition = H3W # 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 8.505418209e+01 nan nan 0.88 7.804963276e+01 nan nan 0.90 7.154324800e+01 nan nan 0.92 6.552756294e+01 nan nan 0.94 6.003993339e+01 nan nan 0.96 5.503656028e+01 nan nan 0.98 5.041430067e+01 7.177993038e+01 7.857332231e+01 1.00 4.613746623e+01 6.656765313e+01 7.255910689e+01 1.02 4.218697429e+01 6.172860640e+01 6.705798957e+01 1.04 3.856187018e+01 5.721251316e+01 6.205360685e+01 1.06 3.523167657e+01 5.296923368e+01 5.747140169e+01 1.08 3.214512108e+01 4.895596137e+01 5.329734121e+01 1.10 2.926382887e+01 4.516677771e+01 4.949263949e+01 1.12 2.654927965e+01 4.158969407e+01 4.596260697e+01 1.14 2.397350094e+01 3.820446498e+01 4.265734783e+01 1.16 2.153787248e+01 3.502171727e+01 3.954385593e+01 1.18 1.926710898e+01 3.202155830e+01 3.659312712e+01 1.20 1.717300388e+01 2.919109029e+01 3.379943753e+01 1.22 1.525159479e+01 2.652486094e+01 3.115715256e+01 1.24 1.348873067e+01 2.402823610e+01 2.864493098e+01 1.26 1.187215663e+01 2.173002196e+01 2.625400852e+01 1.28 1.038936744e+01 1.961458095e+01 2.398649828e+01 1.30 9.034301319e+00 1.766441034e+01 2.184523259e+01 1.32 7.817755848e+00 1.586520388e+01 1.986488714e+01 1.34 6.740295784e+00 1.420122044e+01 1.806450616e+01 1.36 5.771425490e+00 1.265828612e+01 1.639656753e+01 1.38 4.890665392e+00 1.122885846e+01 1.483161500e+01 1.40 4.088987474e+00 9.911141749e+00 1.335949919e+01 1.42 3.358820133e+00 8.703705119e+00 1.197249613e+01 1.44 2.692968335e+00 7.602237735e+00 1.067777117e+01 1.46 2.083047070e+00 6.601761464e+00 9.481052092e+00 1.48 1.521480605e+00 5.695936160e+00 8.380485245e+00 1.50 1.006720563e+00 4.874936039e+00 7.371704473e+00 1.52 5.587282316e-01 4.122307672e+00 6.448062616e+00 1.54 1.937220162e-01 3.428777044e+00 5.603058521e+00 1.56 -1.037622476e-01 2.788935712e+00 4.830382679e+00 1.58 -3.517270864e-01 2.200101938e+00 4.125548167e+00 1.60 -5.555928064e-01 1.672646884e+00 3.483240017e+00 1.62 -7.176588948e-01 1.230897865e+00 2.902487442e+00 1.64 -8.400872560e-01 8.730843388e-01 2.381525129e+00 1.66 -9.289627624e-01 5.698429802e-01 1.917115819e+00 1.68 -9.906147883e-01 3.026984650e-01 1.505884428e+00 1.70 -1.030881138e+00 6.500043526e-02 1.144021071e+00 1.72 -1.055945155e+00 -1.480572539e-01 8.273354016e-01 1.74 -1.071414125e+00 -3.410913735e-01 5.476648838e-01 1.76 -1.080295522e+00 -5.153374673e-01 2.979316826e-01 1.78 -1.083853169e+00 -6.689656373e-01 7.436401583e-02 1.80 -1.083051619e+00 -8.015032779e-01 -1.255194113e-01 1.82 -1.078092019e+00 -9.130992824e-01 -3.035811764e-01 1.84 -1.069023092e+00 -1.005387021e+00 -4.585744479e-01 1.86 -1.056044471e+00 -1.079024851e+00 -5.836865655e-01 1.88 -1.039359260e+00 -1.134167524e+00 -6.749686242e-01 1.90 -1.019171645e+00 -1.170952879e+00 -7.410096315e-01 1.92 -9.957208685e-01 -1.189977189e+00 -7.927478829e-01 1.94 -9.704293593e-01 -1.194900306e+00 -8.360285758e-01 1.96 -9.446305816e-01 -1.189902492e+00 -8.734592550e-01 1.98 -9.184668143e-01 -1.177030210e+00 -9.069318901e-01 2.00 -8.920204530e-01 -1.158218664e+00 -9.383130301e-01 2.02 -8.653648019e-01 -1.135172776e+00 -9.688531409e-01 2.04 -8.385612152e-01 -1.108682462e+00 -9.976188375e-01 2.06 -8.115778430e-01 -1.079412103e+00 -1.023631222e+00 2.08 -7.842501282e-01 -1.048244347e+00 -1.046210184e+00 2.10 -7.564232666e-01 -1.016080053e+00 -1.064809599e+00 2.12 -7.281626758e-01 -9.838075083e-01 -1.079539303e+00 2.14 -6.997083080e-01 -9.521584031e-01 -1.090393183e+00 2.16 -6.713068591e-01 -9.213299635e-01 -1.097159662e+00 2.18 -6.432067345e-01 -8.913128314e-01 -1.099597201e+00 2.20 -6.156576545e-01 -8.618994233e-01 -1.097473203e+00 2.22 -5.889101735e-01 -8.328911470e-01 -1.090814362e+00 2.24 -5.631546037e-01 -8.042863232e-01 -1.080480264e+00 2.26 -5.383101419e-01 -7.761715935e-01 -1.067216159e+00 2.28 -5.142188882e-01 -7.486356789e-01 -1.051321404e+00 2.30 -4.907203044e-01 -7.217689453e-01 -1.033072553e+00 2.32 -4.676496771e-01 -6.956632881e-01 -1.012738138e+00 2.34 -4.448361286e-01 -6.704072904e-01 -9.905775065e-01 2.36 -4.221044076e-01 -6.462216905e-01 -9.668482581e-01 2.38 -3.993772495e-01 -6.236068363e-01 -9.420163567e-01 2.40 -3.766772059e-01 -6.024682104e-01 -9.167672574e-01 2.42 -3.540151920e-01 -5.824912856e-01 -8.917831059e-01 2.44 -3.315275871e-01 -5.633618918e-01 -8.677299657e-01 2.46 -3.094739505e-01 -5.447673356e-01 -8.452144060e-01 2.48 -2.878545619e-01 -5.263964119e-01 -8.242745174e-01 2.50 -2.665597237e-01 -5.079394290e-01 -8.045629656e-01 2.52 -2.453230955e-01 -4.890882323e-01 -7.856779007e-01 2.54 -2.242906969e-01 -4.695362606e-01 -7.671742894e-01 2.56 -2.029880723e-01 -4.489787719e-01 -7.486355993e-01 2.58 -1.800063430e-01 -4.272173794e-01 -7.298921108e-01 2.60 -1.623986627e-01 -4.043456702e-01 -7.108992252e-01 2.62 -1.423227134e-01 -3.805034730e-01 -6.916136428e-01 2.64 -1.174014800e-01 -3.558159752e-01 -6.719923954e-01 2.66 -8.788569129e-02 -3.304071113e-01 -6.519928425e-01 2.68 -5.549937422e-02 -3.043961694e-01 -6.315724446e-01 2.70 -2.623102752e-02 -2.779505283e-01 -6.106814292e-01 2.72 -3.045319092e-03 -2.510756388e-01 -5.893986925e-01 2.74 1.378125347e-02 -2.245043038e-01 -5.683838403e-01 2.76 2.501677840e-02 -1.960447104e-01 -5.479869232e-01 2.78 3.179762881e-02 -1.704639325e-01 -5.281438596e-01 2.80 3.517300194e-02 -1.473027581e-01 -5.087732272e-01 2.82 3.607885779e-02 -1.188818963e-01 -4.897939874e-01 2.84 3.539053049e-02 -8.532853714e-02 -4.711254435e-01 2.86 3.367989788e-02 -4.823574759e-02 -4.526874047e-01 2.88 3.118584303e-02 -1.424684909e-02 -4.344000006e-01 2.90 2.813246132e-02 1.218879968e-02 -4.161838529e-01 2.92 2.474384814e-02 3.086007636e-02 -3.979600738e-01 2.94 2.124408834e-02 4.296982726e-02 -3.796504717e-01 2.96 1.782170160e-02 4.992822058e-02 -3.611772982e-01 2.98 1.455026196e-02 5.300197702e-02 -3.425220097e-01 3.00 1.148016447e-02 5.332299031e-02 -3.237303001e-01 3.02 8.662415430e-03 5.190041168e-02 -3.049162316e-01 3.04 6.150466279e-03 4.920593820e-02 -2.860094498e-01 3.06 3.998379723e-03 4.552589334e-02 -2.671244990e-01 3.08 2.260218473e-03 4.114659319e-02 -2.486222726e-01 3.10 9.906059143e-04 3.635435385e-02 -2.299187120e-01 3.12 2.488310786e-04 3.143534592e-02 -2.097140332e-01 3.14 1.433556952e-05 2.661970542e-02 -1.924330193e-01 3.16 0.000000000e+00 2.199706243e-02 -1.774711967e-01 3.18 0.000000000e+00 1.763537803e-02 -1.604798904e-01 3.20 0.000000000e+00 1.360261329e-02 -1.411309050e-01 3.22 0.000000000e+00 9.966729319e-03 -1.193203796e-01 3.24 0.000000000e+00 6.795687177e-03 -9.551034778e-02 3.26 0.000000000e+00 4.157447951e-03 -7.045032081e-02 3.28 0.000000000e+00 2.120079351e-03 -4.708290403e-02 3.30 0.000000000e+00 7.556473466e-04 -2.709253314e-02 3.32 0.000000000e+00 1.222120402e-04 -1.089954001e-02 3.34 0.000000000e+00 5.045254222e-07 1.706164563e-03 3.36 0.000000000e+00 0.000000000e+00 1.115045917e-02 3.38 0.000000000e+00 0.000000000e+00 1.790803354e-02 3.40 0.000000000e+00 0.000000000e+00 2.243871746e-02 3.42 0.000000000e+00 0.000000000e+00 2.516253008e-02 3.44 0.000000000e+00 0.000000000e+00 2.646455037e-02 3.46 0.000000000e+00 0.000000000e+00 2.670938703e-02 3.48 0.000000000e+00 0.000000000e+00 2.624674706e-02 3.50 0.000000000e+00 0.000000000e+00 2.527262447e-02 3.52 0.000000000e+00 0.000000000e+00 2.388107409e-02 3.54 0.000000000e+00 0.000000000e+00 2.216507980e-02 3.56 0.000000000e+00 0.000000000e+00 2.021762549e-02 3.58 0.000000000e+00 0.000000000e+00 1.813169503e-02 3.60 0.000000000e+00 0.000000000e+00 1.600027083e-02 3.62 0.000000000e+00 0.000000000e+00 1.390265999e-02 3.64 0.000000000e+00 0.000000000e+00 1.187106710e-02 3.66 0.000000000e+00 0.000000000e+00 9.927563180e-03 3.68 0.000000000e+00 0.000000000e+00 8.094219233e-03 3.70 0.000000000e+00 0.000000000e+00 6.393106268e-03 3.72 0.000000000e+00 0.000000000e+00 4.846295294e-03 3.74 0.000000000e+00 0.000000000e+00 3.475857320e-03 3.76 0.000000000e+00 0.000000000e+00 2.303863355e-03 3.78 0.000000000e+00 0.000000000e+00 1.352384895e-03 3.80 0.000000000e+00 0.000000000e+00 6.441758375e-04 3.82 0.000000000e+00 0.000000000e+00 2.040288129e-04 3.84 0.000000000e+00 0.000000000e+00 2.763027840e-05 3.86 0.000000000e+00 0.000000000e+00 4.640460818e-09 3.88 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.90 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.92 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.94 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.96 0.000000000e+00 0.000000000e+00 0.000000000e+00 3.98 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.00 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.02 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.04 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.06 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.08 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.10 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.12 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.14 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.16 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.18 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.20 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.22 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.24 0.000000000e+00 0.000000000e+00 0.000000000e+00 4.26 0.000000000e+00 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