# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2009--Branicio-P-S-Rino-J-P-Gan-C-K-Tsuzuki-H--In-P # implementation = 2009--Branicio-P-S--In-P--LAMMPS--ipr1 # composition = InP # 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 nan nan nan nan 0.80 nan nan nan nan nan nan nan nan 0.82 nan nan nan nan nan nan nan nan 0.84 nan nan nan nan nan nan nan nan 0.86 nan nan nan nan nan nan nan nan 0.88 nan nan nan nan 3.019098532e+04 3.019098532e+04 nan nan 0.90 nan nan nan nan 2.460454339e+04 2.460454339e+04 nan nan 0.92 nan nan nan nan 2.013743287e+04 2.013743287e+04 nan nan 0.94 nan nan nan nan 1.654815291e+04 1.654815291e+04 nan nan 0.96 nan nan nan nan 1.365150133e+04 1.365150133e+04 nan nan 0.98 nan nan nan nan 1.130424324e+04 1.130424324e+04 nan nan 1.00 nan nan nan nan 9.394655135e+03 9.394655135e+03 nan nan 1.02 nan nan nan nan 7.834532441e+03 7.834532441e+03 nan nan 1.04 1.009432977e+04 1.009432977e+04 nan nan 6.554509260e+03 6.554509260e+03 nan nan 1.06 8.479671114e+03 8.479671114e+03 nan nan 5.500414514e+03 5.500414514e+03 nan nan 1.08 7.144637062e+03 7.144637062e+03 nan nan 4.629439132e+03 4.629439132e+03 nan nan 1.10 6.037555528e+03 6.037555528e+03 nan nan 3.907507685e+03 3.907507685e+03 nan nan 1.12 5.117038531e+03 5.117038531e+03 7.101969058e+03 7.101969058e+03 3.307380174e+03 3.307380174e+03 nan nan 1.14 4.349519415e+03 4.349519415e+03 6.046658979e+03 6.046658979e+03 2.807015207e+03 2.807015207e+03 6.324320185e+03 6.324320185e+03 1.16 3.707191855e+03 3.707191855e+03 5.162043715e+03 5.162043715e+03 2.388408734e+03 2.388408734e+03 5.404352307e+03 5.404352307e+03 1.18 3.167556086e+03 3.167556086e+03 4.417584092e+03 4.417584092e+03 2.037001364e+03 2.037001364e+03 4.629300821e+03 4.629300821e+03 1.20 2.712782967e+03 2.712782967e+03 3.789144359e+03 3.789144359e+03 1.741137433e+03 1.741137433e+03 3.974695688e+03 3.974695688e+03 1.22 2.328428047e+03 2.328428047e+03 3.257175729e+03 3.257175729e+03 1.491373506e+03 1.491373506e+03 3.420631163e+03 3.420631163e+03 1.24 2.002696219e+03 2.002696219e+03 2.805713782e+03 2.805713782e+03 1.279991028e+03 1.279991028e+03 2.950752733e+03 2.950752733e+03 1.26 1.725895195e+03 1.725895195e+03 2.421656660e+03 2.421656660e+03 1.100647054e+03 1.100647054e+03 2.551380329e+03 2.551380329e+03 1.28 1.490063387e+03 1.490063387e+03 2.094251487e+03 2.094251487e+03 9.481506839e+02 9.481506839e+02 2.211007343e+03 2.211007343e+03 1.30 1.288624984e+03 1.288624984e+03 1.814656568e+03 1.814656568e+03 8.182338689e+02 8.182338689e+02 1.920187362e+03 1.920187362e+03 1.32 1.116147395e+03 1.116147395e+03 1.575558100e+03 1.575558100e+03 7.073600890e+02 7.073600890e+02 1.670995318e+03 1.670995318e+03 1.34 9.681555521e+02 9.681555521e+02 1.370820120e+03 1.370820120e+03 6.125798729e+02 6.125798729e+02 1.456757345e+03 1.456757345e+03 1.36 8.409061619e+02 8.409061619e+02 1.195154287e+03 1.195154287e+03 5.313973556e+02 5.313973556e+02 1.272097522e+03 1.272097522e+03 1.38 7.312770813e+02 7.312770813e+02 1.043929307e+03 1.043929307e+03 4.616858600e+02 4.616858600e+02 1.112606088e+03 1.112606088e+03 1.40 6.366821349e+02 6.366821349e+02 9.132652597e+02 9.132652597e+02 4.016574709e+02 4.016574709e+02 9.745903265e+02 9.745903265e+02 1.42 5.549557324e+02 5.549557324e+02 8.000738705e+02 8.000738705e+02 3.498386651e+02 3.498386651e+02 8.549601338e+02 8.549601338e+02 1.44 4.842650310e+02 4.842650310e+02 7.018093455e+02 7.018093455e+02 3.050165880e+02 3.050165880e+02 7.511112443e+02 7.511112443e+02 1.46 4.230781950e+02 4.230781950e+02 6.163226668e+02 6.163226668e+02 2.661727142e+02 2.661727142e+02 6.608497347e+02 6.608497347e+02 1.48 3.701217733e+02 3.701217733e+02 5.418145669e+02 5.418145669e+02 2.324565857e+02 2.324565857e+02 5.822817188e+02 5.822817188e+02 1.50 3.242925778e+02 3.242925778e+02 4.767599299e+02 4.767599299e+02 2.031444956e+02 2.031444956e+02 5.137588964e+02 5.137588964e+02 1.52 2.846040116e+02 2.846040116e+02 4.198565529e+02 4.198565529e+02 1.776175700e+02 1.776175700e+02 4.538734087e+02 4.538734087e+02 1.54 2.501453169e+02 2.501453169e+02 3.699985125e+02 3.699985125e+02 1.553503001e+02 1.553503001e+02 4.014564466e+02 4.014564466e+02 1.56 2.200969252e+02 2.200969252e+02 3.262473553e+02 3.262473553e+02 1.358977837e+02 1.358977837e+02 3.555198180e+02 3.555198180e+02 1.58 1.938124608e+02 1.938124608e+02 2.878015815e+02 2.878015815e+02 1.188812234e+02 1.188812234e+02 3.151915498e+02 3.151915498e+02 1.60 1.707845897e+02 1.707845897e+02 2.539754668e+02 2.539754668e+02 1.039793817e+02 1.039793817e+02 2.796940589e+02 2.796940589e+02 1.62 1.505747542e+02 1.505747542e+02 2.241956857e+02 2.241956857e+02 9.092050258e+01 9.092050258e+01 2.483701746e+02 2.483701746e+02 1.64 1.327991017e+02 1.327991017e+02 1.979660899e+02 1.979660899e+02 7.946892543e+01 7.946892543e+01 2.206856770e+02 2.206856770e+02 1.66 1.171402527e+02 1.171402527e+02 1.748577056e+02 1.748577056e+02 6.941904017e+01 6.941904017e+01 1.961854555e+02 1.961854555e+02 1.68 1.033287756e+02 1.033287756e+02 1.544986843e+02 1.544986843e+02 6.059132116e+01 6.059132116e+01 1.744801182e+02 1.744801182e+02 1.70 9.113644736e+01 9.113644736e+01 1.365737574e+02 1.365737574e+02 5.283736277e+01 5.283736277e+01 1.552252588e+02 1.552252588e+02 1.72 8.036023438e+01 8.036023438e+01 1.208083825e+02 1.208083825e+02 4.602914285e+01 4.602914285e+01 1.381199049e+02 1.381199049e+02 1.74 7.082431595e+01 7.082431595e+01 1.069586272e+02 1.069586272e+02 4.005497144e+01 4.005497144e+01 1.229117201e+02 1.229117201e+02 1.76 6.237459090e+01 6.237459090e+01 9.479420282e+01 9.479420282e+01 3.481535890e+01 3.481535890e+01 1.093851302e+02 1.093851302e+02 1.78 5.487935049e+01 5.487935049e+01 8.411222962e+01 8.411222962e+01 3.022401265e+01 3.022401265e+01 9.734924213e+01 9.734924213e+01 1.80 4.822519713e+01 4.822519713e+01 7.470502280e+01 7.470502280e+01 2.619524040e+01 2.619524040e+01 8.663854742e+01 8.663854742e+01 1.82 4.231543410e+01 4.231543410e+01 6.637356843e+01 6.637356843e+01 2.264781244e+01 2.264781244e+01 7.711606425e+01 7.711606425e+01 1.84 3.707197786e+01 3.707197786e+01 5.896889436e+01 5.896889436e+01 1.951775546e+01 1.951775546e+01 6.866074150e+01 6.866074150e+01 1.86 3.242217423e+01 3.242217423e+01 5.237795677e+01 5.237795677e+01 1.675216833e+01 1.675216833e+01 6.116244920e+01 6.116244920e+01 1.88 2.830231788e+01 2.830231788e+01 4.650467247e+01 4.650467247e+01 1.430626586e+01 1.430626586e+01 5.452209252e+01 5.452209252e+01 1.90 2.465695008e+01 2.465695008e+01 4.126622480e+01 4.126622480e+01 1.214227824e+01 1.214227824e+01 4.864800786e+01 4.864800786e+01 1.92 2.143237183e+01 2.143237183e+01 3.658992510e+01 3.658992510e+01 1.022712940e+01 1.022712940e+01 4.344943550e+01 4.344943550e+01 1.94 1.858152422e+01 1.858152422e+01 3.241189599e+01 3.241189599e+01 8.531819590e+00 8.531819590e+00 3.883235367e+01 3.883235367e+01 1.96 1.606246165e+01 1.606246165e+01 2.867593641e+01 2.867593641e+01 7.030893920e+00 7.030893920e+00 3.470988167e+01 3.470988167e+01 1.98 1.383311119e+01 1.383311119e+01 2.533254171e+01 2.533254171e+01 5.701984173e+00 5.701984173e+00 3.101519414e+01 3.101519414e+01 2.00 1.185209393e+01 1.185209393e+01 2.233805651e+01 2.233805651e+01 4.525413308e+00 4.525413308e+00 2.770000943e+01 2.770000943e+01 2.02 1.008904373e+01 1.008904373e+01 1.965889497e+01 1.965889497e+01 3.486330391e+00 3.486330391e+00 2.472434635e+01 2.472434635e+01 2.04 8.522527713e+00 8.522527713e+00 1.726572117e+01 1.726572117e+01 2.571822741e+00 2.571822741e+00 2.205291656e+01 2.205291656e+01 2.06 7.131105002e+00 7.131105002e+00 1.512806960e+01 1.512806960e+01 1.768245662e+00 1.768245662e+00 1.965297328e+01 1.965297328e+01 2.08 5.895873294e+00 5.895873294e+00 1.321893717e+01 1.321893717e+01 1.063535666e+00 1.063535666e+00 1.749415646e+01 1.749415646e+01 2.10 4.800089990e+00 4.800089990e+00 1.151436458e+01 1.151436458e+01 4.470165397e-01 4.470165397e-01 1.554962522e+01 1.554962522e+01 2.12 3.828910816e+00 3.828910816e+00 9.993071545e+00 9.993071545e+00 -9.076943985e-02 -9.076943985e-02 1.379678891e+01 1.379678891e+01 2.14 2.967761828e+00 2.967761828e+00 8.633338039e+00 8.633338039e+00 -5.610088675e-01 -5.610088675e-01 1.221557036e+01 1.221557036e+01 2.16 2.203202410e+00 2.203202410e+00 7.414849883e+00 7.414849883e+00 -9.746217072e-01 -9.746217072e-01 1.078809599e+01 1.078809599e+01 2.18 1.524921608e+00 1.524921608e+00 6.322795613e+00 6.322795613e+00 -1.338033045e+00 -1.338033045e+00 9.498439611e+00 9.498439611e+00 2.20 9.237570819e-01 9.237570819e-01 5.343995361e+00 5.343995361e+00 -1.656928976e+00 -1.656928976e+00 8.332453541e+00 8.332453541e+00 2.22 3.915550193e-01 3.915550193e-01 4.466700150e+00 4.466700150e+00 -1.936356118e+00 -1.936356118e+00 7.279977874e+00 7.279977874e+00 2.24 -7.894650504e-02 -7.894650504e-02 3.680428137e+00 3.680428137e+00 -2.180796400e+00 -2.180796400e+00 6.330305618e+00 6.330305618e+00 2.26 -4.942199098e-01 -4.942199098e-01 2.975820702e+00 2.975820702e+00 -2.394232669e+00 -2.394232669e+00 5.470307252e+00 5.470307252e+00 2.28 -8.600380721e-01 -8.600380721e-01 2.344515866e+00 2.344515866e+00 -2.580206279e+00 -2.580206279e+00 4.690296966e+00 4.690296966e+00 2.30 -1.181553461e+00 -1.181553461e+00 1.779036814e+00 1.779036814e+00 -2.741867716e+00 -2.741867716e+00 3.982405584e+00 3.982405584e+00 2.32 -1.463367813e+00 -1.463367813e+00 1.272693638e+00 1.272693638e+00 -2.882021123e+00 -2.882021123e+00 3.342104114e+00 3.342104114e+00 2.34 -1.709593543e+00 -1.709593543e+00 8.177355969e-01 8.177355969e-01 -3.003163523e+00 -3.003163523e+00 2.763591992e+00 2.763591992e+00 2.36 -1.923907917e+00 -1.923907917e+00 4.053789424e-01 4.053789424e-01 -3.107519375e+00 -3.107519375e+00 2.240925622e+00 2.240925622e+00 2.38 -2.109600885e+00 -2.109600885e+00 3.087088796e-02 3.087088796e-02 -3.197071079e+00 -3.197071079e+00 1.768763613e+00 1.768763613e+00 2.40 -2.269617364e+00 -2.269617364e+00 -3.083070448e-01 -3.083070448e-01 -3.272762493e+00 -3.272762493e+00 1.342302782e+00 1.342302782e+00 2.42 -2.406594629e+00 -2.406594629e+00 -6.124758392e-01 -6.124758392e-01 -3.334466139e+00 -3.334466139e+00 9.572182463e-01 9.572182463e-01 2.44 -2.522895422e+00 -2.522895422e+00 -8.850084379e-01 -8.850084379e-01 -3.383605609e+00 -3.383605609e+00 6.087010162e-01 6.087010162e-01 2.46 -2.621305663e+00 -2.621305663e+00 -1.129037582e+00 -1.129037582e+00 -3.421507384e+00 -3.421507384e+00 2.925553229e-01 2.925553229e-01 2.48 -2.707298054e+00 -2.707298054e+00 -1.347378273e+00 -1.347378273e+00 -3.449360185e+00 -3.449360185e+00 5.668949977e-03 5.668949977e-03 2.50 -2.782991229e+00 -2.782991229e+00 -1.542560692e+00 -1.542560692e+00 -3.468229733e+00 -3.468229733e+00 -2.547606847e-01 -2.547606847e-01 2.52 -2.849782892e+00 -2.849782892e+00 -1.716859489e+00 -1.716859489e+00 -3.479071861e+00 -3.479071861e+00 -4.912579451e-01 -4.912579451e-01 2.54 -2.908917904e+00 -2.908917904e+00 -1.872319827e+00 -1.872319827e+00 -3.482744164e+00 -3.482744164e+00 -7.060969652e-01 -7.060969652e-01 2.56 -2.961504281e+00 -2.961504281e+00 -2.010780591e+00 -2.010780591e+00 -3.480016358e+00 -3.480016358e+00 -9.013266001e-01 -9.013266001e-01 2.58 -3.008527414e+00 -3.008527414e+00 -2.133895065e+00 -2.133895065e+00 -3.471579505e+00 -3.471579505e+00 -1.078792686e+00 -1.078792686e+00 2.60 -3.050862727e+00 -3.050862727e+00 -2.243154361e+00 -2.243154361e+00 -3.458059217e+00 -3.458059217e+00 -1.240515088e+00 -1.240515088e+00 2.62 -3.089286946e+00 -3.089286946e+00 -2.340522067e+00 -2.340522067e+00 -3.440641171e+00 -3.440641171e+00 -1.388560118e+00 -1.388560118e+00 2.64 -3.124488132e+00 -3.124488132e+00 -2.427614211e+00 -2.427614211e+00 -3.420242910e+00 -3.420242910e+00 -1.523330744e+00 -1.523330744e+00 2.66 -3.157074638e+00 -3.157074638e+00 -2.505479747e+00 -2.505479747e+00 -3.397287032e+00 -3.397287032e+00 -1.646003090e+00 -1.646003090e+00 2.68 -3.187583081e+00 -3.187583081e+00 -2.575057393e+00 -2.575057393e+00 -3.372151491e+00 -3.372151491e+00 -1.757669113e+00 -1.757669113e+00 2.70 -3.215036779e+00 -3.215036779e+00 -2.637186099e+00 -2.637186099e+00 -3.345174211e+00 -3.345174211e+00 -1.859309461e+00 -1.859309461e+00 2.72 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