# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2021--Zhou-X-W-Bartelt-N-C-Sills-R-B--Pd-H-He # implementation = 2021--Zhou-X-W--Pd-H-He--LAMMPS--ipr1 # composition = HHe # 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 2025-12-17 r B4--ZnS--wurtzit B4--ZnS--wurtzit 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 5.799130872e+01 5.799130872e+01 0.82 5.018004385e+01 5.018004385e+01 0.84 4.323031262e+01 4.323031262e+01 0.86 3.706234418e+01 3.706234418e+01 0.88 3.160793088e+01 3.160793088e+01 0.90 2.680698701e+01 2.680698701e+01 0.92 2.260786824e+01 2.260786824e+01 0.94 1.896547024e+01 1.896547024e+01 0.96 1.583995249e+01 1.583995249e+01 0.98 1.319702440e+01 1.319702440e+01 1.00 1.100685651e+01 1.100685651e+01 1.02 9.242591379e+00 9.242591379e+00 1.04 7.879948344e+00 7.879948344e+00 1.06 6.866217756e+00 6.866217756e+00 1.08 5.980578450e+00 5.980578450e+00 1.10 5.168742330e+00 5.168742330e+00 1.12 4.431444249e+00 4.431444249e+00 1.14 3.768275705e+00 3.768275705e+00 1.16 3.173902576e+00 3.173902576e+00 1.18 2.642206158e+00 2.642206158e+00 1.20 2.167315320e+00 2.167315320e+00 1.22 1.747341851e+00 1.747341851e+00 1.24 1.379850352e+00 1.379850352e+00 1.26 1.059153730e+00 1.059153730e+00 1.28 7.798331684e-01 7.798331684e-01 1.30 5.370248377e-01 5.370248377e-01 1.32 3.267538794e-01 3.267538794e-01 1.34 1.456641998e-01 1.456641998e-01 1.36 -9.495925325e-03 -9.495925325e-03 1.38 -1.420790498e-01 -1.420790498e-01 1.40 -2.545036582e-01 -2.545036582e-01 1.42 -3.485499829e-01 -3.485499829e-01 1.44 -4.268436989e-01 -4.268436989e-01 1.46 -4.921339432e-01 -4.921339432e-01 1.48 -5.463151153e-01 -5.463151153e-01 1.50 -5.899918923e-01 -5.899918923e-01 1.52 -6.237674768e-01 -6.237674768e-01 1.54 -6.489306417e-01 -6.489306417e-01 1.56 -6.663937333e-01 -6.663937333e-01 1.58 -6.766392561e-01 -6.766392561e-01 1.60 -6.811956455e-01 -6.811956455e-01 1.62 -6.815174061e-01 -6.815174061e-01 1.64 -6.771107030e-01 -6.771107030e-01 1.66 -6.685045182e-01 -6.685045182e-01 1.68 -6.574562826e-01 -6.574562826e-01 1.70 -6.458012318e-01 -6.458012318e-01 1.72 -6.342756158e-01 -6.342756158e-01 1.74 -6.216190542e-01 -6.216190542e-01 1.76 -6.078599353e-01 -6.078599353e-01 1.78 -5.932527390e-01 -5.932527390e-01 1.80 -5.767310858e-01 -5.767310858e-01 1.82 -5.564404634e-01 -5.564404634e-01 1.84 -5.345588711e-01 -5.345588711e-01 1.86 -5.135405588e-01 -5.135405588e-01 1.88 -4.952165980e-01 -4.952165980e-01 1.90 -4.798826790e-01 -4.798826790e-01 1.92 -4.647316773e-01 -4.647316773e-01 1.94 -4.494444543e-01 -4.494444543e-01 1.96 -4.343151072e-01 -4.343151072e-01 1.98 -4.196029675e-01 -4.196029675e-01 2.00 -4.054715482e-01 -4.054715482e-01 2.02 -3.918713871e-01 -3.918713871e-01 2.04 -3.784820768e-01 -3.784820768e-01 2.06 -3.649346845e-01 -3.649346845e-01 2.08 -3.514357810e-01 -3.514357810e-01 2.10 -3.381637521e-01 -3.381637521e-01 2.12 -3.252133712e-01 -3.252133712e-01 2.14 -3.126519790e-01 -3.126519790e-01 2.16 -3.005451789e-01 -3.005451789e-01 2.18 -2.889242710e-01 -2.889242710e-01 2.20 -2.774819799e-01 -2.774819799e-01 2.22 -2.655050476e-01 -2.655050476e-01 2.24 -2.533772011e-01 -2.533772011e-01 2.26 -2.416026039e-01 -2.416026039e-01 2.28 -2.306334019e-01 -2.306334019e-01 2.30 -2.207740998e-01 -2.207740998e-01 2.32 -2.121204447e-01 -2.121204447e-01 2.34 -2.040242990e-01 -2.040242990e-01 2.36 -1.962002940e-01 -1.962002940e-01 2.38 -1.886344133e-01 -1.886344133e-01 2.40 -1.813142145e-01 -1.813142145e-01 2.42 -1.742290380e-01 -1.742290380e-01 2.44 -1.673696914e-01 -1.673696914e-01 2.46 -1.607279170e-01 -1.607279170e-01 2.48 -1.542964846e-01 -1.542964846e-01 2.50 -1.480681823e-01 -1.480681823e-01 2.52 -1.420372342e-01 -1.420372342e-01 2.54 -1.361988325e-01 -1.361988325e-01 2.56 -1.305474758e-01 -1.305474758e-01 2.58 -1.250779647e-01 -1.250779647e-01 2.60 -1.197868853e-01 -1.197868853e-01 2.62 -1.146702236e-01 -1.146702236e-01 2.64 -1.097243066e-01 -1.097243066e-01 2.66 -1.049611858e-01 -1.049611858e-01 2.68 -1.003911449e-01 -1.003911449e-01 2.70 -9.598972157e-02 -9.598972157e-02 2.72 -9.174189567e-02 -9.174189567e-02 2.74 -8.763483664e-02 -8.763483664e-02 2.76 -8.365975962e-02 -8.365975962e-02 2.78 -7.981053824e-02 -7.981053824e-02 2.80 -7.608723187e-02 -7.608723187e-02 2.82 -7.250167895e-02 -7.250167895e-02 2.84 -6.905428606e-02 -6.905428606e-02 2.86 -6.574210623e-02 -6.574210623e-02 2.88 -6.256175798e-02 -6.256175798e-02 2.90 -5.951029694e-02 -5.951029694e-02 2.92 -5.658445260e-02 -5.658445260e-02 2.94 -5.378087871e-02 -5.378087871e-02 2.96 -5.109650959e-02 -5.109650959e-02 2.98 -4.852808086e-02 -4.852808086e-02 3.00 -4.607239112e-02 -4.607239112e-02 3.02 -4.372623855e-02 -4.372623855e-02 3.04 -4.148665381e-02 -4.148665381e-02 3.06 -3.935141223e-02 -3.935141223e-02 3.08 -3.731644088e-02 -3.731644088e-02 3.10 -3.523825733e-02 -3.523825733e-02 3.12 -3.219424085e-02 -3.219424085e-02 3.14 -2.829319511e-02 -2.829319511e-02 3.16 -2.392372371e-02 -2.392372371e-02 3.18 -1.949881905e-02 -1.949881905e-02 3.20 -1.540441015e-02 -1.540441015e-02 3.22 -1.195609477e-02 -1.195609477e-02 3.24 -9.370885720e-03 -9.370885720e-03 3.26 -7.749594728e-03 -7.749594728e-03 3.28 -7.061259788e-03 -7.061259788e-03 3.30 -6.631513718e-03 -6.631513718e-03 3.32 -6.161351581e-03 -6.161351581e-03 3.34 -5.693462383e-03 -5.693462383e-03 3.36 -5.328430429e-03 -5.328430429e-03 3.38 -5.046432238e-03 -5.046432238e-03 3.40 -4.782396743e-03 -4.782396743e-03 3.42 -4.522128801e-03 -4.522128801e-03 3.44 -4.275649403e-03 -4.275649403e-03 3.46 -4.046909944e-03 -4.046909944e-03 3.48 -3.834303816e-03 -3.834303816e-03 3.50 -3.639619833e-03 -3.639619833e-03 3.52 -3.463777563e-03 -3.463777563e-03 3.54 -3.304881860e-03 -3.304881860e-03 3.56 -3.159334066e-03 -3.159334066e-03 3.58 -3.024384781e-03 -3.024384781e-03 3.60 -2.898000821e-03 -2.898000821e-03 3.62 -2.779394456e-03 -2.779394456e-03 3.64 -2.669037052e-03 -2.669037052e-03 3.66 -2.567159445e-03 -2.567159445e-03 3.68 -2.473728922e-03 -2.473728922e-03 3.70 -2.388523860e-03 -2.388523860e-03 3.72 -2.311210173e-03 -2.311210173e-03 3.74 -2.240872869e-03 -2.240872869e-03 3.76 -2.176350091e-03 -2.176350091e-03 3.78 -2.116782683e-03 -2.116782683e-03 3.80 -2.061543655e-03 -2.061543655e-03 3.82 -2.010174999e-03 -2.010174999e-03 3.84 -1.962337308e-03 -1.962337308e-03 3.86 -1.917775964e-03 -1.917775964e-03 3.88 -1.876291767e-03 -1.876291767e-03 3.90 -1.837722336e-03 -1.837722336e-03 3.92 -1.801928176e-03 -1.801928176e-03 3.94 -1.768822605e-03 -1.768822605e-03 3.96 -1.738396022e-03 -1.738396022e-03 3.98 -1.710525850e-03 -1.710525850e-03 4.00 -1.685074847e-03 -1.685074847e-03 4.02 -1.661901290e-03 -1.661901290e-03 4.04 -1.640862020e-03 -1.640862020e-03 4.06 -1.621813595e-03 -1.621813595e-03 4.08 -1.604615324e-03 -1.604615324e-03 4.10 -1.589129416e-03 -1.589129416e-03 4.12 -1.575223289e-03 -1.575223289e-03 4.14 -1.562769648e-03 -1.562769648e-03 4.16 -1.551647064e-03 -1.551647064e-03 4.18 -1.541740895e-03 -1.541740895e-03 4.20 -1.532942930e-03 -1.532942930e-03 4.22 -1.525151951e-03 -1.525151951e-03 4.24 -1.518273338e-03 -1.518273338e-03 4.26 -1.512219235e-03 -1.512219235e-03 4.28 -1.506908476e-03 -1.506908476e-03 4.30 -1.502265853e-03 -1.502265853e-03 4.32 -1.498222698e-03 -1.498222698e-03 4.34 -1.494715485e-03 -1.494715485e-03 4.36 -1.491686544e-03 -1.491686544e-03 4.38 -1.489083487e-03 -1.489083487e-03 4.40 -1.486858225e-03 -1.486858225e-03 4.42 -1.484967435e-03 -1.484967435e-03 4.44 -1.483372059e-03 -1.483372059e-03 4.46 -1.482036761e-03 -1.482036761e-03 4.48 -1.480929762e-03 -1.480929762e-03 4.50 -1.480022464e-03 -1.480022464e-03 4.52 -1.479289377e-03 -1.479289377e-03 4.54 -1.478707865e-03 -1.478707865e-03 4.56 -1.478257477e-03 -1.478257477e-03 4.58 -1.477920245e-03 -1.477920245e-03 4.60 -1.477680192e-03 -1.477680192e-03 4.62 -1.477523151e-03 -1.477523151e-03 4.64 -1.477436635e-03 -1.477436635e-03 4.66 -1.477409794e-03 -1.477409794e-03 4.68 -1.477432875e-03 -1.477432875e-03 4.70 -1.477497610e-03 -1.477497610e-03 4.72 -1.477596473e-03 -1.477596473e-03 4.74 -1.477723312e-03 -1.477723312e-03 4.76 -1.477872360e-03 -1.477872360e-03 4.78 -1.478039054e-03 -1.478039054e-03 4.80 -1.478219176e-03 -1.478219176e-03 4.82 -1.478409235e-03 -1.478409235e-03 4.84 -1.478606201e-03 -1.478606201e-03 4.86 -1.478807599e-03 -1.478807599e-03 4.88 -1.479011212e-03 -1.479011212e-03 4.90 -1.479215323e-03 -1.479215323e-03 4.92 -1.479418338e-03 -1.479418338e-03 4.94 -1.479619155e-03 -1.479619155e-03 4.96 -1.479816762e-03 -1.479816762e-03 4.98 -1.480010402e-03 -1.480010402e-03 5.00 -1.480199387e-03 -1.480199387e-03 5.02 -1.480383189e-03 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