# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2011--Zhou-X-W-Doty-F-P-Yang-P--Li-Na-K-Rb-Cs-F-Cl-Br-I # implementation = 2011--Zhou-X-W--Li-Na-K-Rb-Cs-F-Cl-Br-I--LAMMPS--ipr1 # composition = BrNa # 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 nan nan nan nan 0.90 nan nan nan nan nan nan nan nan 0.92 nan nan nan nan nan nan nan nan 0.94 nan nan nan nan nan nan nan nan 0.96 nan nan nan nan nan nan nan nan 0.98 nan nan nan nan nan nan nan nan 1.00 nan nan nan nan 5.387970914e+03 5.387970914e+03 nan nan 1.02 nan nan nan nan 4.579321658e+03 4.579321658e+03 nan nan 1.04 nan nan nan nan 3.904454129e+03 3.904454129e+03 nan nan 1.06 nan nan nan nan 3.339917283e+03 3.339917283e+03 nan nan 1.08 nan nan nan nan 2.865836425e+03 2.865836425e+03 nan nan 1.10 nan nan nan nan 2.466006895e+03 2.466006895e+03 nan nan 1.12 nan nan nan nan 2.127545566e+03 2.127545566e+03 nan nan 1.14 3.531855290e+03 3.531855290e+03 nan nan 1.840660094e+03 1.840660094e+03 nan nan 1.16 3.059254334e+03 3.059254334e+03 nan nan 1.596403229e+03 1.596403229e+03 nan nan 1.18 2.656744379e+03 2.656744379e+03 nan nan 1.387849720e+03 1.387849720e+03 nan nan 1.20 2.312391095e+03 2.312391095e+03 nan nan 1.209438049e+03 1.209438049e+03 nan nan 1.22 2.018425109e+03 2.018425109e+03 nan nan 1.056219014e+03 1.056219014e+03 nan nan 1.24 1.765804992e+03 1.765804992e+03 nan nan 9.246353717e+02 9.246353717e+02 nan nan 1.26 1.548208567e+03 1.548208567e+03 nan nan 8.109695898e+02 8.109695898e+02 nan nan 1.28 1.361226705e+03 1.361226705e+03 2.204579439e+03 nan 7.126695761e+02 7.126695761e+02 nan 2.387134382e+03 1.30 1.198965481e+03 1.198965481e+03 nan 1.939752479e+03 6.273492006e+02 6.273492006e+02 2.100923199e+03 2.100923199e+03 1.32 1.057933715e+03 1.057933715e+03 1.710817055e+03 1.710817055e+03 5.532453045e+02 5.532453045e+02 1.853312440e+03 1.853312440e+03 1.34 9.353012746e+02 9.353012746e+02 1.511775262e+03 1.511775262e+03 4.886669652e+02 4.886669652e+02 1.638373836e+03 1.638373836e+03 1.36 8.283230494e+02 8.283230494e+02 1.338881697e+03 1.338881697e+03 4.323231173e+02 4.323231173e+02 1.451782795e+03 1.451782795e+03 1.38 7.350923515e+02 7.350923515e+02 1.188194658e+03 1.188194658e+03 3.830428196e+02 3.830428196e+02 1.289080683e+03 1.289080683e+03 1.40 6.533615826e+02 6.533615826e+02 1.056225784e+03 1.056225784e+03 3.398144587e+02 3.398144587e+02 1.146719167e+03 1.146719167e+03 1.42 5.818071781e+02 5.818071781e+02 9.411037895e+02 9.411037895e+02 3.018995444e+02 3.018995444e+02 1.022126793e+03 1.022126793e+03 1.44 5.188322134e+02 5.188322134e+02 8.398796809e+02 8.398796809e+02 2.685175474e+02 2.685175474e+02 9.127442036e+02 9.127442036e+02 1.46 4.632767265e+02 4.632767265e+02 7.506304583e+02 7.506304583e+02 2.390673008e+02 2.390673008e+02 8.165642520e+02 8.165642520e+02 1.48 4.141937448e+02 4.141937448e+02 6.721838286e+02 6.721838286e+02 2.130847490e+02 2.130847490e+02 7.317098176e+02 7.317098176e+02 1.50 3.708218699e+02 3.708218699e+02 6.028166474e+02 6.028166474e+02 1.900924213e+02 1.900924213e+02 6.568056619e+02 6.568056619e+02 1.52 3.325832033e+02 3.325832033e+02 5.413379388e+02 5.413379388e+02 1.697118132e+02 1.697118132e+02 5.905759501e+02 5.905759501e+02 1.54 2.986007570e+02 2.986007570e+02 4.869437377e+02 4.869437377e+02 1.516414450e+02 1.516414450e+02 5.318364156e+02 5.318364156e+02 1.56 2.683886171e+02 2.683886171e+02 4.387686396e+02 4.387686396e+02 1.356016825e+02 1.356016825e+02 4.797174393e+02 4.797174393e+02 1.58 2.414881803e+02 2.414881803e+02 3.958087699e+02 3.958087699e+02 1.213201923e+02 1.213201923e+02 4.333635976e+02 4.333635976e+02 1.60 2.174704314e+02 2.174704314e+02 3.574615709e+02 3.574615709e+02 1.085911053e+02 1.085911053e+02 3.920342024e+02 3.920342024e+02 1.62 1.960277354e+02 1.960277354e+02 3.232813082e+02 3.232813082e+02 9.724297865e+01 9.724297865e+01 3.551984844e+02 3.551984844e+02 1.64 1.768612045e+02 1.768612045e+02 2.927838368e+02 2.927838368e+02 8.711554128e+01 8.711554128e+01 3.223168932e+02 3.223168932e+02 1.66 1.596746468e+02 1.596746468e+02 2.654122735e+02 2.654122735e+02 7.805421700e+01 7.805421700e+01 2.928560678e+02 2.928560678e+02 1.68 1.442493180e+02 1.442493180e+02 2.408155633e+02 2.408155633e+02 6.993931623e+01 6.993931623e+01 2.663795936e+02 2.663795936e+02 1.70 1.303877135e+02 1.303877135e+02 2.186868364e+02 2.186868364e+02 6.266554555e+01 6.266554555e+01 2.425704160e+02 2.425704160e+02 1.72 1.179188014e+02 1.179188014e+02 1.988057293e+02 1.988057293e+02 5.614572292e+01 5.614572292e+01 2.211435942e+02 2.211435942e+02 1.74 1.066849725e+02 1.066849725e+02 1.808815524e+02 1.808815524e+02 5.029002146e+01 5.029002146e+01 2.017953039e+02 2.017953039e+02 1.76 9.656757877e+01 9.656757877e+01 1.646956192e+02 1.646956192e+02 4.502891566e+01 4.502891566e+01 1.843089578e+02 1.843089578e+02 1.78 8.748772727e+01 8.748772727e+01 1.500651366e+02 1.500651366e+02 4.029902985e+01 4.029902985e+01 1.685039032e+02 1.685039032e+02 1.80 7.927582570e+01 7.927582570e+01 1.368296682e+02 1.368296682e+02 3.604479829e+01 3.604479829e+01 1.542297475e+02 1.542297475e+02 1.82 7.184363931e+01 7.184363931e+01 1.248661184e+02 1.248661184e+02 3.221949128e+01 3.221949128e+01 1.412942205e+02 1.412942205e+02 1.84 6.511213128e+01 6.511213128e+01 1.141110332e+02 1.141110332e+02 2.878507132e+01 2.878507132e+01 1.295564621e+02 1.295564621e+02 1.86 5.902053861e+01 5.902053861e+01 1.043301391e+02 1.043301391e+02 2.568922843e+01 2.568922843e+01 1.188750396e+02 1.188750396e+02 1.88 5.349851711e+01 5.349851711e+01 9.542894754e+01 9.542894754e+01 2.289761157e+01 2.289761157e+01 1.091580372e+02 1.091580372e+02 1.90 4.848070518e+01 4.848070518e+01 8.732305802e+01 8.732305802e+01 2.037910395e+01 2.037910395e+01 1.003085025e+02 1.003085025e+02 1.92 4.391786656e+01 4.391786656e+01 7.993950545e+01 7.993950545e+01 1.810767658e+01 1.810767658e+01 9.222711917e+01 9.222711917e+01 1.94 3.976515087e+01 3.976515087e+01 7.320976211e+01 7.320976211e+01 1.605858677e+01 1.605858677e+01 8.487072065e+01 8.487072065e+01 1.96 3.599210893e+01 3.599210893e+01 6.708659356e+01 6.708659356e+01 1.421117185e+01 1.421117185e+01 7.813921423e+01 7.813921423e+01 1.98 3.257036879e+01 3.257036879e+01 6.152543150e+01 6.152543150e+01 1.254652399e+01 1.254652399e+01 7.197317975e+01 7.197317975e+01 2.00 2.944705323e+01 2.944705323e+01 5.643644130e+01 5.643644130e+01 1.104243395e+01 1.104243395e+01 6.632345844e+01 6.632345844e+01 2.02 2.659500755e+01 2.659500755e+01 5.177804470e+01 5.177804470e+01 9.683239947e+00 9.683239947e+00 6.115144332e+01 6.115144332e+01 2.04 2.398996472e+01 2.398996472e+01 4.751202764e+01 4.751202764e+01 8.454602459e+00 8.454602459e+00 5.640706262e+01 5.640706262e+01 2.06 2.160962757e+01 2.160962757e+01 4.359981554e+01 4.359981554e+01 7.342529339e+00 7.342529339e+00 5.204516934e+01 5.204516934e+01 2.08 1.943494917e+01 1.943494917e+01 4.000850333e+01 4.000850333e+01 6.335386311e+00 6.335386311e+00 4.803166412e+01 4.803166412e+01 2.10 1.744824513e+01 1.744824513e+01 3.671163448e+01 3.671163448e+01 5.424177521e+00 5.424177521e+00 4.433702458e+01 4.433702458e+01 2.12 1.563219565e+01 1.563219565e+01 3.368198451e+01 3.368198451e+01 4.599078487e+00 4.599078487e+00 4.093293282e+01 4.093293282e+01 2.14 1.397160211e+01 1.397160211e+01 3.090280480e+01 3.090280480e+01 3.852828588e+00 3.852828588e+00 3.779602318e+01 3.779602318e+01 2.16 1.245338619e+01 1.245338619e+01 2.834777743e+01 2.834777743e+01 3.177323436e+00 3.177323436e+00 3.490825665e+01 3.490825665e+01 2.18 1.106509403e+01 1.106509403e+01 2.599138487e+01 2.599138487e+01 2.565244506e+00 2.565244506e+00 3.225257142e+01 3.225257142e+01 2.20 9.795592477e+00 9.795592477e+00 2.381622328e+01 2.381622328e+01 2.010624450e+00 2.010624450e+00 2.979603671e+01 2.979603671e+01 2.22 8.635102260e+00 8.635102260e+00 2.180655834e+01 2.180655834e+01 1.508144901e+00 1.508144901e+00 2.752551737e+01 2.752551737e+01 2.24 7.575435575e+00 7.575435575e+00 1.994817183e+01 1.994817183e+01 1.053059442e+00 1.053059442e+00 2.542386388e+01 2.542386388e+01 2.26 6.609691151e+00 6.609691151e+00 1.822890136e+01 1.822890136e+01 6.411229848e-01 6.411229848e-01 2.347348970e+01 2.347348970e+01 2.28 5.725827391e+00 5.725827391e+00 1.663634222e+01 1.663634222e+01 2.685395867e-01 2.685395867e-01 2.166414659e+01 2.166414659e+01 2.30 4.916686680e+00 4.916686680e+00 1.515973755e+01 1.515973755e+01 -6.843541982e-02 -6.843541982e-02 1.998489176e+01 1.998489176e+01 2.32 4.173688294e+00 4.173688294e+00 1.378998878e+01 1.378998878e+01 -3.725629005e-01 -3.725629005e-01 1.842556133e+01 1.842556133e+01 2.34 3.492205290e+00 3.492205290e+00 1.251868841e+01 1.251868841e+01 -6.465769209e-01 -6.465769209e-01 1.697864297e+01 1.697864297e+01 2.36 2.868864619e+00 2.868864619e+00 1.133868670e+01 1.133868670e+01 -8.930031117e-01 -8.930031117e-01 1.563269814e+01 1.563269814e+01 2.38 2.298508595e+00 2.298508595e+00 1.025285858e+01 1.025285858e+01 -1.113278626e+00 -1.113278626e+00 1.438043696e+01 1.438043696e+01 2.40 1.776497513e+00 1.776497513e+00 9.242098700e+00 9.242098700e+00 -1.310720625e+00 -1.310720625e+00 1.321389644e+01 1.321389644e+01 2.42 1.298649667e+00 1.298649667e+00 8.301027312e+00 8.301027312e+00 -1.487278713e+00 -1.487278713e+00 1.212904110e+01 1.212904110e+01 2.44 8.622689289e-01 8.622689289e-01 7.424465552e+00 7.424465552e+00 -1.645131636e+00 -1.645131636e+00 1.112058845e+01 1.112058845e+01 2.46 4.636232867e-01 4.636232867e-01 6.608423001e+00 6.608423001e+00 -1.785518528e+00 -1.785518528e+00 1.018029893e+01 1.018029893e+01 2.48 9.858695346e-02 9.858695346e-02 5.849167624e+00 5.849167624e+00 -1.909638241e+00 -1.909638241e+00 9.303563801e+00 9.303563801e+00 2.50 -2.356771490e-01 -2.356771490e-01 5.142955284e+00 5.142955284e+00 -2.018892084e+00 -2.018892084e+00 8.485893069e+00 8.485893069e+00 2.52 -5.415737496e-01 -5.415737496e-01 4.486014862e+00 4.486014862e+00 -2.114552784e+00 -2.114552784e+00 7.723190138e+00 7.723190138e+00 2.54 -8.212654352e-01 -8.212654352e-01 3.875484267e+00 3.875484267e+00 -2.197782961e+00 -2.197782961e+00 7.011595247e+00 7.011595247e+00 2.56 -1.076699983e+00 -1.076699983e+00 3.308308969e+00 3.308308969e+00 -2.269646689e+00 -2.269646689e+00 6.347438859e+00 6.347438859e+00 2.58 -1.309636276e+00 -1.309636276e+00 2.781965347e+00 2.781965347e+00 -2.331064938e+00 -2.331064938e+00 5.727433929e+00 5.727433929e+00 2.60 -1.521668412e+00 -1.521668412e+00 2.293866963e+00 2.293866963e+00 -2.382902170e+00 -2.382902170e+00 5.149084641e+00 5.149084641e+00 2.62 -1.714247680e+00 -1.714247680e+00 1.841603176e+00 1.841603176e+00 -2.425942418e+00 -2.425942418e+00 4.611191417e+00 4.611191417e+00 2.64 -1.888729266e+00 -1.888729266e+00 1.422983926e+00 1.422983926e+00 -2.460881721e+00 -2.460881721e+00 4.109086026e+00 4.109086026e+00 2.66 -2.046595178e+00 -2.046595178e+00 1.035814066e+00 1.035814066e+00 -2.488384388e+00 -2.488384388e+00 3.640541425e+00 3.640541425e+00 2.68 -2.188597458e+00 -2.188597458e+00 6.775369794e-01 6.775369794e-01 -2.509038359e+00 -2.509038359e+00 3.203451729e+00 3.203451729e+00 2.70 -2.314892448e+00 -2.314892448e+00 3.483024956e-01 3.483024956e-01 -2.523592000e+00 -2.523592000e+00 2.796352094e+00 2.796352094e+00 2.72 -2.427260205e+00 -2.427260205e+00 4.278267590e-02 4.278267590e-02 -2.533621977e+00 -2.533621977e+00 2.416935828e+00 2.416935828e+00 2.74 -2.527025931e+00 -2.527025931e+00 -2.381849912e-01 -2.381849912e-01 -2.537970358e+00 -2.537970358e+00 2.063272193e+00 2.063272193e+00 2.76 -2.614987089e+00 -2.614987089e+00 -4.960801668e-01 -4.960801668e-01 -2.537069297e+00 -2.537069297e+00 1.733797494e+00 1.733797494e+00 2.78 -2.691964084e+00 -2.691964084e+00 -7.325134474e-01 -7.325134474e-01 -2.531370020e+00 -2.531370020e+00 1.426914571e+00 1.426914571e+00 2.80 -2.758707328e+00 -2.758707328e+00 -9.489182187e-01 -9.489182187e-01 -2.521276446e+00 -2.521276446e+00 1.141224854e+00 1.141224854e+00 2.82 -2.816420855e+00 -2.816420855e+00 -1.146654616e+00 -1.146654616e+00 -2.507200291e+00 -2.507200291e+00 8.756442532e-01 8.756442532e-01 2.84 -2.865194269e+00 -2.865194269e+00 -1.326854254e+00 -1.326854254e+00 -2.489379761e+00 -2.489379761e+00 6.289722015e-01 6.289722015e-01 2.86 -2.905597335e+00 -2.905597335e+00 -1.490665450e+00 -1.490665450e+00 -2.468122856e+00 -2.468122856e+00 4.000601487e-01 4.000601487e-01 2.88 -2.938274232e+00 -2.938274232e+00 -1.639147015e+00 -1.639147015e+00 -2.443714985e+00 -2.443714985e+00 1.878365530e-01 1.878365530e-01 2.90 -2.963753157e+00 -2.963753157e+00 -1.773304033e+00 -1.773304033e+00 -2.416421258e+00 -2.416421258e+00 -8.663182509e-03 -8.663182509e-03 2.92 -2.982576233e+00 -2.982576233e+00 -1.894097959e+00 -1.894097959e+00 -2.386488457e+00 -2.386488457e+00 -1.918342136e-01 -1.918342136e-01 2.94 -2.995245274e+00 -2.995245274e+00 -2.002403606e+00 -2.002403606e+00 -2.354146711e+00 -2.354146711e+00 -3.616492871e-01 -3.616492871e-01 2.96 -3.002224060e+00 -3.002224060e+00 -2.099036978e+00 -2.099036978e+00 -2.319610965e+00 -2.319610965e+00 -5.177404170e-01 -5.177404170e-01 2.98 -3.003940091e+00 -3.003940091e+00 -2.184809516e+00 -2.184809516e+00 -2.283133177e+00 -2.283133177e+00 -6.611837765e-01 -6.611837765e-01 3.00 -3.001809875e+00 -3.001809875e+00 -2.260453346e+00 -2.260453346e+00 -2.244925408e+00 -2.244925408e+00 -7.928706537e-01 -7.928706537e-01 3.02 -2.995025230e+00 -2.995025230e+00 -2.326462596e+00 -2.326462596e+00 -2.205051252e+00 -2.205051252e+00 -9.135061061e-01 -9.135061061e-01 3.04 -2.983891467e+00 -2.983891467e+00 -2.383506092e+00 -2.383506092e+00 -2.163685703e+00 -2.163685703e+00 -1.023747315e+00 -1.023747315e+00 3.06 -2.968749314e+00 -2.968749314e+00 -2.432184146e+00 -2.432184146e+00 -2.120991979e+00 -2.120991979e+00 -1.124201310e+00 -1.124201310e+00 3.08 -2.949909169e+00 -2.949909169e+00 -2.473032781e+00 -2.473032781e+00 -2.077122729e+00 -2.077122729e+00 -1.215423070e+00 -1.215423070e+00 3.10 -2.927650381e+00 -2.927650381e+00 -2.506551666e+00 -2.506551666e+00 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