# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2013--Shim-J-H-Ko-W-S-Kim-K-H-et-al--V-Al-H # implementation = 2013--Shim-J-H--V-Al-H--LAMMPS--ipr1 # composition = AlV # 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 nan nan nan nan 0.78 nan nan nan nan 6.581107345e+02 6.581107345e+02 nan nan 0.80 nan nan nan nan 6.172867226e+02 6.172867226e+02 nan nan 0.82 nan nan nan nan 5.789095313e+02 5.789095313e+02 nan nan 0.84 nan nan nan nan 5.428333008e+02 5.428333008e+02 nan nan 0.86 nan nan nan nan 5.089210500e+02 5.089210500e+02 nan nan 0.88 nan nan nan nan 4.770441081e+02 4.770441081e+02 nan nan 0.90 7.028494529e+02 7.028494529e+02 nan nan 4.470815860e+02 4.470815860e+02 nan nan 0.92 6.593595713e+02 6.593595713e+02 nan nan 4.189198848e+02 4.189198848e+02 nan nan 0.94 6.184309857e+02 6.184309857e+02 nan nan 3.924522359e+02 3.924522359e+02 nan nan 0.96 5.799172851e+02 5.799172851e+02 nan nan 3.675782736e+02 3.675782736e+02 nan nan 0.98 5.436802594e+02 5.436802594e+02 7.948931062e+02 7.948931062e+02 3.442036364e+02 3.442036364e+02 nan nan 1.00 5.095894453e+02 5.095894453e+02 7.462497873e+02 7.462497873e+02 3.222395935e+02 3.222395935e+02 7.719993212e+02 7.719993212e+02 1.02 4.775216994e+02 4.775216994e+02 7.004345666e+02 7.004345666e+02 3.016026973e+02 3.016026973e+02 7.248821775e+02 7.248821775e+02 1.04 4.473607930e+02 4.473607930e+02 6.572882188e+02 6.572882188e+02 2.822144591e+02 2.822144591e+02 6.804968987e+02 6.804968987e+02 1.06 4.189970296e+02 4.189970296e+02 6.166602690e+02 6.166602690e+02 2.640010441e+02 2.640010441e+02 6.386901468e+02 6.386901468e+02 1.08 3.923268835e+02 3.923268835e+02 5.784085227e+02 5.784085227e+02 2.468929887e+02 2.468929887e+02 5.993169772e+02 5.993169772e+02 1.10 3.672526586e+02 3.672526586e+02 5.423986187e+02 5.423986187e+02 2.308249339e+02 2.308249339e+02 5.622403885e+02 5.622403885e+02 1.12 3.436821643e+02 3.436821643e+02 5.085036062e+02 5.085036062e+02 2.157353769e+02 2.157353769e+02 5.273308966e+02 5.273308966e+02 1.14 3.215284117e+02 3.215284117e+02 4.766035449e+02 4.766035449e+02 2.015664392e+02 2.015664392e+02 4.944661324e+02 4.944661324e+02 1.16 3.007093241e+02 3.007093241e+02 4.465851255e+02 4.465851255e+02 1.882636473e+02 1.882636473e+02 4.635304582e+02 4.635304582e+02 1.18 2.811474644e+02 2.811474644e+02 4.183413106e+02 4.183413106e+02 1.757757297e+02 1.757757297e+02 4.344146067e+02 4.344146067e+02 1.20 2.627697781e+02 2.627697781e+02 3.917709953e+02 3.917709953e+02 1.640544250e+02 1.640544250e+02 4.070153378e+02 4.070153378e+02 1.22 2.455073487e+02 2.455073487e+02 3.667786848e+02 3.667786848e+02 1.530543024e+02 1.530543024e+02 3.812351132e+02 3.812351132e+02 1.24 2.292951684e+02 2.292951684e+02 3.432741898e+02 3.432741898e+02 1.427325939e+02 1.427325939e+02 3.569817892e+02 3.569817892e+02 1.26 2.140719201e+02 2.140719201e+02 3.211723385e+02 3.211723385e+02 1.330490362e+02 1.330490362e+02 3.341683250e+02 3.341683250e+02 1.28 1.997797718e+02 1.997797718e+02 3.003927029e+02 3.003927029e+02 1.239657223e+02 1.239657223e+02 3.127125062e+02 3.127125062e+02 1.30 1.863641825e+02 1.863641825e+02 2.808593408e+02 2.808593408e+02 1.154469630e+02 1.154469630e+02 2.925366841e+02 2.925366841e+02 1.32 1.737737184e+02 1.737737184e+02 2.625005509e+02 2.625005509e+02 1.074591561e+02 1.074591561e+02 2.735675277e+02 2.735675277e+02 1.34 1.619598795e+02 1.619598795e+02 2.452486411e+02 2.452486411e+02 9.997066364e+01 9.997066364e+01 2.557357888e+02 2.557357888e+02 1.36 1.508769355e+02 1.508769355e+02 2.290397096e+02 2.290397096e+02 9.295169688e+01 9.295169688e+01 2.389760809e+02 2.389760809e+02 1.38 1.404817710e+02 1.404817710e+02 2.138134376e+02 2.138134376e+02 8.637420794e+01 8.637420794e+01 2.232266682e+02 2.232266682e+02 1.40 1.307337390e+02 1.307337390e+02 1.995128922e+02 1.995128922e+02 8.021178804e+01 8.021178804e+01 2.084292670e+02 2.084292670e+02 1.42 1.215945227e+02 1.215945227e+02 1.860843418e+02 1.860843418e+02 7.443957196e+01 7.443957196e+01 1.945288572e+02 1.945288572e+02 1.44 1.130280048e+02 1.130280048e+02 1.734770794e+02 1.734770794e+02 6.903414783e+01 6.903414783e+01 1.814735039e+02 1.814735039e+02 1.46 1.050001437e+02 1.050001437e+02 1.616432567e+02 1.616432567e+02 6.397347272e+01 6.397347272e+01 1.692141885e+02 1.692141885e+02 1.48 9.747885722e+01 9.747885722e+01 1.505377269e+02 1.505377269e+02 5.923679299e+01 5.923679299e+01 1.577046495e+02 1.577046495e+02 1.50 9.043391219e+01 9.043391219e+01 1.401178953e+02 1.401178953e+02 5.480456925e+01 5.480456925e+01 1.469012304e+02 1.469012304e+02 1.52 8.383682041e+01 8.383682041e+01 1.303435791e+02 1.303435791e+02 5.065840607e+01 5.065840607e+01 1.367627372e+02 1.367627372e+02 1.54 7.766074022e+01 7.766074022e+01 1.211768739e+02 1.211768739e+02 4.678098551e+01 4.678098551e+01 1.272503027e+02 1.272503027e+02 1.56 7.188038358e+01 7.188038358e+01 1.125820274e+02 1.125820274e+02 4.315600463e+01 4.315600463e+01 1.183272585e+02 1.183272585e+02 1.58 6.647192841e+01 6.647192841e+01 1.045253209e+02 1.045253209e+02 3.976811683e+01 3.976811683e+01 1.099590137e+02 1.099590137e+02 1.60 6.141293558e+01 6.141293558e+01 9.697495610e+01 9.697495610e+01 3.660287633e+01 3.660287633e+01 1.021129404e+02 1.021129404e+02 1.62 5.668227063e+01 5.668227063e+01 8.990094839e+01 8.990094839e+01 3.364668606e+01 3.364668606e+01 9.475826455e+01 9.475826455e+01 1.64 5.226002994e+01 5.226002994e+01 8.327502651e+01 8.327502651e+01 3.088674862e+01 3.088674862e+01 8.786596408e+01 8.786596408e+01 1.66 4.812747069e+01 4.812747069e+01 7.707053681e+01 7.707053681e+01 2.831101986e+01 2.831101986e+01 8.140867124e+01 8.140867124e+01 1.68 4.426694511e+01 4.426694511e+01 7.126235331e+01 7.126235331e+01 2.590816546e+01 2.590816546e+01 7.536058099e+01 7.536058099e+01 1.70 4.066183810e+01 4.066183810e+01 6.582679245e+01 6.582679245e+01 2.366751973e+01 2.366751973e+01 6.969736414e+01 6.969736414e+01 1.72 3.729650841e+01 3.729650841e+01 6.074153241e+01 6.074153241e+01 2.157904699e+01 2.157904699e+01 6.439608507e+01 6.439608507e+01 1.74 3.415623317e+01 3.415623317e+01 5.598553710e+01 5.598553710e+01 1.963330507e+01 1.963330507e+01 5.943512421e+01 5.943512421e+01 1.76 3.122715546e+01 3.122715546e+01 5.153898402e+01 5.153898402e+01 1.782141100e+01 1.782141100e+01 5.479410450e+01 5.479410450e+01 1.78 2.849623475e+01 2.849623475e+01 4.738319624e+01 4.738319624e+01 1.613500853e+01 1.613500853e+01 5.045382192e+01 5.045382192e+01 1.80 2.595120028e+01 2.595120028e+01 4.350057810e+01 4.350057810e+01 1.456623773e+01 1.456623773e+01 4.639617993e+01 4.639617993e+01 1.82 2.358050685e+01 2.358050685e+01 3.987455436e+01 3.987455436e+01 1.310770615e+01 1.310770615e+01 4.260412731e+01 4.260412731e+01 1.84 2.137329322e+01 2.137329322e+01 3.648951272e+01 3.648951272e+01 1.175246172e+01 1.175246172e+01 3.906159952e+01 3.906159952e+01 1.86 1.931934288e+01 1.931934288e+01 3.333074960e+01 3.333074960e+01 1.049396721e+01 1.049396721e+01 3.575346328e+01 3.575346328e+01 1.88 1.740904682e+01 1.740904682e+01 3.038441872e+01 3.038441872e+01 9.326076113e+00 9.326076113e+00 3.266546409e+01 3.266546409e+01 1.90 1.563336863e+01 1.563336863e+01 2.763748269e+01 2.763748269e+01 8.243009962e+00 8.243009962e+00 2.978417673e+01 2.978417673e+01 1.92 1.398381144e+01 1.398381144e+01 2.507766720e+01 2.507766720e+01 7.239336927e+00 7.239336927e+00 2.709695847e+01 2.709695847e+01 1.94 1.245238670e+01 1.245238670e+01 2.269341769e+01 2.269341769e+01 6.309951601e+00 6.309951601e+00 2.459190476e+01 2.459190476e+01 1.96 1.103158484e+01 1.103158484e+01 2.047385852e+01 2.047385852e+01 5.450056023e+00 5.450056023e+00 2.225780755e+01 2.225780755e+01 1.98 9.714347437e+00 9.714347437e+00 1.840875436e+01 1.840875436e+01 4.655141722e+00 4.655141722e+00 2.008411571e+01 2.008411571e+01 2.00 8.494041073e+00 8.494041073e+00 1.648847363e+01 1.648847363e+01 3.920972803e+00 3.920972803e+00 1.806089774e+01 1.806089774e+01 2.02 7.364432639e+00 7.364432639e+00 1.470395417e+01 1.470395417e+01 3.243570050e+00 3.243570050e+00 1.617880660e+01 1.617880660e+01 2.04 6.319665998e+00 6.319665998e+00 1.304667062e+01 1.304667062e+01 2.619195868e+00 2.619195868e+00 1.442904634e+01 1.442904634e+01 2.06 5.354240015e+00 5.354240015e+00 1.150860372e+01 1.150860372e+01 2.044340140e+00 2.044340140e+00 1.280334071e+01 1.280334071e+01 2.08 4.462987848e+00 4.462987848e+00 1.008221135e+01 1.008221135e+01 1.515706893e+00 1.515706893e+00 1.129390348e+01 1.129390348e+01 2.10 3.641057350e+00 3.641057350e+00 8.760401031e+00 8.760401031e+00 1.030201688e+00 1.030201688e+00 9.893410360e+00 9.893410360e+00 2.12 2.883892665e+00 2.883892665e+00 7.536504179e+00 7.536504179e+00 5.849197905e-01 5.849197905e-01 8.594972567e+00 8.594972567e+00 2.14 2.187216828e+00 2.187216828e+00 6.404251638e+00 6.404251638e+00 1.771348234e-01 1.771348234e-01 7.392111820e+00 7.392111820e+00 2.16 1.547015352e+00 1.547015352e+00 5.357750624e+00 5.357750624e+00 -1.957130933e-01 -1.957130933e-01 6.278736712e+00 6.278736712e+00 2.18 9.595207961e-01 9.595207961e-01 4.391463013e+00 4.391463013e+00 -5.360206252e-01 -5.360206252e-01 5.249120475e+00 5.249120475e+00 2.20 4.211981749e-01 4.211981749e-01 3.500184790e+00 3.500184790e+00 -8.460405538e-01 -8.460405538e-01 4.297879919e+00 4.297879919e+00 2.22 -7.126878848e-02 -7.126878848e-02 2.679026665e+00 2.679026665e+00 -1.127884841e+00 -1.127884841e+00 3.419955581e+00 3.419955581e+00 2.24 -5.209905875e-01 -5.209905875e-01 1.923395826e+00 1.923395826e+00 -1.383533460e+00 -1.383533460e+00 2.610593017e+00 2.610593017e+00 2.26 -9.308841639e-01 -9.308841639e-01 1.228978655e+00 1.228978655e+00 -1.614842616e+00 -1.614842616e+00 1.865325092e+00 1.865325092e+00 2.28 -1.303684403e+00 -1.303684403e+00 5.917244639e-01 5.917244639e-01 -1.823552103e+00 -1.823552103e+00 1.179955305e+00 1.179955305e+00 2.30 -1.641954962e+00 -1.641954962e+00 7.830154306e-03 7.830154306e-03 -2.011292230e+00 -2.011292230e+00 5.505420628e-01 5.505420628e-01 2.32 -1.948098510e+00 -1.948098510e+00 -5.262742938e-01 -5.262742938e-01 -2.179590348e+00 -2.179590348e+00 -2.661620481e-02 -2.661620481e-02 2.34 -2.224366333e+00 -2.224366333e+00 -1.013939464e+00 -1.013939464e+00 -2.329876978e+00 -2.329876978e+00 -5.549950312e-01 -5.549950312e-01 2.36 -2.472867405e+00 -2.472867405e+00 -1.458309390e+00 -1.458309390e+00 -2.463491563e+00 -2.463491563e+00 -1.037857137e+00 -1.037857137e+00 2.38 -2.695576942e+00 -2.695576942e+00 -1.862333728e+00 -1.862333728e+00 -2.581687891e+00 -2.581687891e+00 -1.478264915e+00 -1.478264915e+00 2.40 -2.894344432e+00 -2.894344432e+00 -2.228779189e+00 -2.228779189e+00 -2.685639137e+00 -2.685639137e+00 -1.879092164e+00 -1.879092164e+00 2.42 -3.070901224e+00 -3.070901224e+00 -2.560240365e+00 -2.560240365e+00 -2.776442623e+00 -2.776442623e+00 -2.243035195e+00 -2.243035195e+00 2.44 -3.226867665e+00 -3.226867665e+00 -2.859149912e+00 -2.859149912e+00 -2.855124232e+00 -2.855124232e+00 -2.572623294e+00 -2.572623294e+00 2.46 -3.363759811e+00 -3.363759811e+00 -3.127788146e+00 -3.127788146e+00 -2.922642533e+00 -2.922642533e+00 -2.870228562e+00 -2.870228562e+00 2.48 -3.482995768e+00 -3.482995768e+00 -3.368292108e+00 -3.368292108e+00 -2.979892603e+00 -2.979892603e+00 -3.138075235e+00 -3.138075235e+00 2.50 -3.585901642e+00 -3.585901642e+00 -3.582664094e+00 -3.582664094e+00 -3.027709571e+00 -3.027709571e+00 -3.378248437e+00 -3.378248437e+00 2.52 -3.673717148e+00 -3.673717148e+00 -3.772779691e+00 -3.772779691e+00 -3.066871873e+00 -3.066871873e+00 -3.592702437e+00 -3.592702437e+00 2.54 -3.747600894e+00 -3.747600894e+00 -3.940395369e+00 -3.940395369e+00 -3.098104247e+00 -3.098104247e+00 -3.783268452e+00 -3.783268452e+00 2.56 -3.808635344e+00 -3.808635344e+00 -4.087155611e+00 -4.087155611e+00 -3.122080471e+00 -3.122080471e+00 -3.951661973e+00 -3.951661973e+00 2.58 -3.857831498e+00 -3.857831498e+00 -4.214599648e+00 -4.214599648e+00 -3.139721422e+00 -3.139721422e+00 -4.099489683e+00 -4.099489683e+00 2.60 -3.896133293e+00 -3.896133293e+00 -4.324167798e+00 -4.324167798e+00 -3.154377343e+00 -3.154377343e+00 -4.228255985e+00 -4.228255985e+00 2.62 -3.924421737e+00 -3.924421737e+00 -4.417207433e+00 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