# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2018--Jeong-G-U-Park-C-S-Do-H-S-et-al--Pd-Al # implementation = 2018--Jeong-G-U--Pd-Al--LAMMPS--ipr1 # composition = AlPd # 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 2.004198625e+02 2.004198625e+02 nan nan 0.74 nan nan nan nan 1.896881241e+02 1.896881241e+02 nan nan 0.76 nan nan nan nan 1.794614914e+02 1.794614914e+02 nan nan 0.78 nan nan nan nan 1.697165739e+02 1.697165739e+02 nan nan 0.80 nan nan nan nan 1.604314161e+02 1.604314161e+02 nan nan 0.82 nan nan nan nan 1.515853539e+02 1.515853539e+02 nan nan 0.84 3.787856830e+02 3.787856830e+02 nan nan 1.431588894e+02 1.431588894e+02 nan nan 0.86 3.540828599e+02 3.540828599e+02 nan nan 1.351335804e+02 1.351335804e+02 nan nan 0.88 3.309475384e+02 3.309475384e+02 nan nan 1.274919443e+02 1.274919443e+02 nan nan 0.90 3.092775263e+02 3.092775263e+02 nan nan 1.202173732e+02 1.202173732e+02 nan nan 0.92 2.889777285e+02 2.889777285e+02 5.616853023e+02 5.616853023e+02 1.132940603e+02 1.132940603e+02 nan nan 0.94 2.699596144e+02 2.699596144e+02 5.253663897e+02 5.253663897e+02 1.067069347e+02 1.067069347e+02 5.576363021e+02 5.576363021e+02 0.96 2.521407290e+02 2.521407290e+02 4.912614252e+02 4.912614252e+02 1.004416047e+02 1.004416047e+02 5.234022879e+02 5.234022879e+02 0.98 2.354442419e+02 2.354442419e+02 4.592406141e+02 4.592406141e+02 9.448430756e+01 9.448430756e+01 4.911052142e+02 4.911052142e+02 1.00 2.197985330e+02 2.197985330e+02 4.291815380e+02 4.291815380e+02 8.882186617e+01 8.882186617e+01 4.606434812e+02 4.606434812e+02 1.02 2.051368101e+02 2.051368101e+02 4.009687458e+02 4.009687458e+02 8.344165011e+01 8.344165011e+01 4.319203457e+02 4.319203457e+02 1.04 1.913967577e+02 1.913967577e+02 3.744933684e+02 3.744933684e+02 7.833154176e+01 7.833154176e+01 4.048437201e+02 4.048437201e+02 1.06 1.785202121e+02 1.785202121e+02 3.496527533e+02 3.496527533e+02 7.347990628e+01 7.347990628e+01 3.793259776e+02 3.793259776e+02 1.08 1.664528628e+02 1.664528628e+02 3.263501192e+02 3.263501192e+02 6.887556503e+01 6.887556503e+01 3.552837635e+02 3.552837635e+02 1.10 1.551439771e+02 1.551439771e+02 3.044942297e+02 3.044942297e+02 6.450777186e+01 6.450777186e+01 3.326378121e+02 3.326378121e+02 1.12 1.445461451e+02 1.445461451e+02 2.839990841e+02 2.839990841e+02 6.036619204e+01 6.036619204e+01 3.113127697e+02 3.113127697e+02 1.14 1.346150455e+02 1.346150455e+02 2.647836254e+02 2.647836254e+02 5.644088332e+01 5.644088332e+01 2.912370242e+02 2.912370242e+02 1.16 1.253092285e+02 1.253092285e+02 2.467714643e+02 2.467714643e+02 5.272227893e+01 5.272227893e+01 2.723425396e+02 2.723425396e+02 1.18 1.165899158e+02 1.165899158e+02 2.298906178e+02 2.298906178e+02 4.920117207e+01 4.920117207e+01 2.545646973e+02 2.545646973e+02 1.20 1.084208154e+02 1.084208154e+02 2.140732625e+02 2.140732625e+02 4.586870189e+01 4.586870189e+01 2.378421422e+02 2.378421422e+02 1.22 1.007679505e+02 1.007679505e+02 1.992555008e+02 1.992555008e+02 4.271634058e+01 4.271634058e+01 2.221166353e+02 2.221166353e+02 1.24 9.359950123e+01 9.359950123e+01 1.853771409e+02 1.853771409e+02 3.973588148e+01 3.973588148e+01 2.073329110e+02 2.073329110e+02 1.26 8.688565809e+01 8.688565809e+01 1.723814875e+02 1.723814875e+02 3.691942799e+01 3.691942799e+01 1.934385407e+02 1.934385407e+02 1.28 8.059848640e+01 8.059848640e+01 1.602151453e+02 1.602151453e+02 3.425938327e+01 3.425938327e+01 1.803838005e+02 1.803838005e+02 1.30 7.471180059e+01 7.471180059e+01 1.488278324e+02 1.488278324e+02 3.174844051e+01 3.174844051e+01 1.681215457e+02 1.681215457e+02 1.32 6.920104769e+01 6.920104769e+01 1.381722042e+02 1.381722042e+02 2.937957373e+01 2.937957373e+01 1.566070886e+02 1.566070886e+02 1.34 6.404319938e+01 6.404319938e+01 1.282036870e+02 1.282036870e+02 2.714602903e+01 2.714602903e+01 1.457980821e+02 1.457980821e+02 1.36 5.921665169e+01 5.921665169e+01 1.188803211e+02 1.188803211e+02 2.504131618e+01 2.504131618e+01 1.356544082e+02 1.356544082e+02 1.38 5.470113204e+01 5.470113204e+01 1.101626120e+02 1.101626120e+02 2.305920060e+01 2.305920060e+01 1.261380707e+02 1.261380707e+02 1.40 5.047761275e+01 5.047761275e+01 1.020133902e+02 1.020133902e+02 2.119369559e+01 2.119369559e+01 1.172130927e+02 1.172130927e+02 1.42 4.652823078e+01 4.652823078e+01 9.439767858e+01 9.439767858e+01 1.943905473e+01 1.943905473e+01 1.088454179e+02 1.088454179e+02 1.44 4.283621303e+01 4.283621303e+01 8.728256744e+01 8.728256744e+01 1.778976461e+01 1.778976461e+01 1.010028166e+02 1.010028166e+02 1.46 3.938580688e+01 3.938580688e+01 8.063709591e+01 8.063709591e+01 1.624053767e+01 1.624053767e+01 9.365479615e+01 9.365479615e+01 1.48 3.616221552e+01 3.616221552e+01 7.443214057e+01 7.443214057e+01 1.478630523e+01 1.478630523e+01 8.677251399e+01 8.677251399e+01 1.50 3.315153770e+01 3.315153770e+01 6.864030983e+01 6.864030983e+01 1.342221064e+01 1.342221064e+01 8.032869593e+01 8.032869593e+01 1.52 3.034071167e+01 3.034071167e+01 6.323584447e+01 6.323584447e+01 1.214360265e+01 1.214360265e+01 7.429755727e+01 7.429755727e+01 1.54 2.771746279e+01 2.771746279e+01 5.819452357e+01 5.819452357e+01 1.094602877e+01 1.094602877e+01 6.865472762e+01 6.865472762e+01 1.56 2.527025476e+01 2.527025476e+01 5.349357577e+01 5.349357577e+01 9.825228918e+00 9.825228918e+00 6.337717920e+01 6.337717920e+01 1.58 2.298824408e+01 2.298824408e+01 4.911159547e+01 4.911159547e+01 8.777129061e+00 8.777129061e+00 5.844315836e+01 5.844315836e+01 1.60 2.086123746e+01 2.086123746e+01 4.502846382e+01 4.502846382e+01 7.797835029e+00 7.797835029e+00 5.383212029e+01 5.383212029e+01 1.62 1.887965213e+01 1.887965213e+01 4.122527398e+01 4.122527398e+01 6.883626427e+00 6.883626427e+00 4.952466664e+01 4.952466664e+01 1.64 1.703447869e+01 1.703447869e+01 3.768426075e+01 3.768426075e+01 6.030950670e+00 6.030950670e+00 4.550248620e+01 4.550248620e+01 1.66 1.531724631e+01 1.531724631e+01 3.438873409e+01 3.438873409e+01 5.236417120e+00 5.236417120e+00 4.174829826e+01 4.174829826e+01 1.68 1.371999029e+01 1.371999029e+01 3.132301639e+01 3.132301639e+01 4.496791348e+00 4.496791348e+00 3.824579872e+01 3.824579872e+01 1.70 1.223522162e+01 1.223522162e+01 2.847238327e+01 2.847238327e+01 3.808989504e+00 3.808989504e+00 3.497960874e+01 3.497960874e+01 1.72 1.085589844e+01 1.085589844e+01 2.582300785e+01 2.582300785e+01 3.170072807e+00 3.170072807e+00 3.193522584e+01 3.193522584e+01 1.74 9.575399377e+00 9.575399377e+00 2.336190799e+01 2.336190799e+01 2.577242152e+00 2.577242152e+00 2.909897742e+01 2.909897742e+01 1.76 8.387498512e+00 8.387498512e+00 2.107689670e+01 2.107689670e+01 2.027832839e+00 2.027832839e+00 2.645797647e+01 2.645797647e+01 1.78 7.286341891e+00 7.286341891e+00 1.895653525e+01 1.895653525e+01 1.519309421e+00 1.519309421e+00 2.400007950e+01 2.400007950e+01 1.80 6.266425517e+00 6.266425517e+00 1.699008906e+01 1.699008906e+01 1.049260676e+00 1.049260676e+00 2.171384650e+01 2.171384650e+01 1.82 5.322574678e+00 5.322574678e+00 1.516748601e+01 1.516748601e+01 6.153947011e-01 6.153947011e-01 1.958850295e+01 1.958850295e+01 1.84 4.449924544e+00 4.449924544e+00 1.347927718e+01 1.347927718e+01 2.155341349e-01 2.155341349e-01 1.761390364e+01 1.761390364e+01 1.86 3.643901946e+00 3.643901946e+00 1.191659988e+01 1.191659988e+01 -1.523884965e-01 -1.523884965e-01 1.578049838e+01 1.578049838e+01 1.88 2.900208249e+00 2.900208249e+00 1.047114269e+01 1.047114269e+01 -4.903353064e-01 -4.903353064e-01 1.407929934e+01 1.407929934e+01 1.90 2.214803259e+00 2.214803259e+00 9.135112650e+00 9.135112650e+00 -8.001674467e-01 -8.001674467e-01 1.250185018e+01 1.250185018e+01 1.92 1.583890092e+00 1.583890092e+00 7.901204220e+00 7.901204220e+00 -1.083675671e+00 -1.083675671e+00 1.104019663e+01 1.104019663e+01 1.94 1.003900948e+00 1.003900948e+00 6.762570102e+00 6.762570102e+00 -1.343066523e+00 -1.343066523e+00 9.686858628e+00 9.686858628e+00 1.96 4.714837218e-01 4.714837218e-01 5.712793728e+00 5.712793728e+00 -1.579047125e+00 -1.579047125e+00 8.434803921e+00 8.434803921e+00 1.98 -1.651059292e-02 -1.651059292e-02 4.745863334e+00 4.745863334e+00 -1.793114227e+00 -1.793114227e+00 7.277422959e+00 7.277422959e+00 2.00 -4.630397565e-01 -4.630397565e-01 3.856147549e+00 3.856147549e+00 -1.987005582e+00 -1.987005582e+00 6.208505165e+00 6.208505165e+00 2.02 -8.708814457e-01 -8.708814457e-01 3.038372405e+00 3.038372405e+00 -2.162061725e+00 -2.162061725e+00 5.222216402e+00 5.222216402e+00 2.04 -1.242643763e+00 -1.242643763e+00 2.287599672e+00 2.287599672e+00 -2.319549493e+00 -2.319549493e+00 4.313077646e+00 4.313077646e+00 2.06 -1.580775133e+00 -1.580775133e+00 1.599206475e+00 1.599206475e+00 -2.460665422e+00 -2.460665422e+00 3.475944768e+00 3.475944768e+00 2.08 -1.887573629e+00 -1.887573629e+00 9.688660901e-01 9.688660901e-01 -2.586539022e+00 -2.586539022e+00 2.705989396e+00 2.705989396e+00 2.10 -2.165195753e+00 -2.165195753e+00 3.925298716e-01 3.925298716e-01 -2.698235937e+00 -2.698235937e+00 1.998680805e+00 1.998680805e+00 2.12 -2.415664717e+00 -2.415664717e+00 -1.335897606e-01 -1.335897606e-01 -2.796760985e+00 -2.796760985e+00 1.349768756e+00 1.349768756e+00 2.14 -2.640878244e+00 -2.640878244e+00 -6.130353318e-01 -6.130353318e-01 -2.883061083e+00 -2.883061083e+00 7.552672794e-01 7.552672794e-01 2.16 -2.842615917e+00 -2.842615917e+00 -1.049119384e+00 -1.049119384e+00 -2.958028064e+00 -2.958028064e+00 2.114393152e-01 2.114393152e-01 2.18 -3.022546114e+00 -3.022546114e+00 -1.444938650e+00 -1.444938650e+00 -3.022501378e+00 -3.022501378e+00 -2.852178012e-01 -2.852178012e-01 2.20 -3.182232538e+00 -3.182232538e+00 -1.803387394e+00 -1.803387394e+00 -3.077270691e+00 -3.077270691e+00 -7.379860663e-01 -7.379860663e-01 2.22 -3.323140381e+00 -3.323140381e+00 -2.127169961e+00 -2.127169961e+00 -3.123078370e+00 -3.123078370e+00 -1.149939784e+00 -1.149939784e+00 2.24 -3.446642130e+00 -3.446642130e+00 -2.418812572e+00 -2.418812572e+00 -3.160621878e+00 -3.160621878e+00 -1.523957829e+00 -1.523957829e+00 2.26 -3.554023046e+00 -3.554023046e+00 -2.680674428e+00 -2.680674428e+00 -3.190556055e+00 -3.190556055e+00 -1.862735232e+00 -1.862735232e+00 2.28 -3.646486322e+00 -3.646486322e+00 -2.914958145e+00 -2.914958145e+00 -3.213495308e+00 -3.213495308e+00 -2.168794123e+00 -2.168794123e+00 2.30 -3.725157961e+00 -3.725157961e+00 -3.123719561e+00 -3.123719561e+00 -3.230015703e+00 -3.230015703e+00 -2.444494067e+00 -2.444494067e+00 2.32 -3.791091360e+00 -3.791091360e+00 -3.308876962e+00 -3.308876962e+00 -3.240656967e+00 -3.240656967e+00 -2.692041816e+00 -2.692041816e+00 2.34 -3.845271647e+00 -3.845271647e+00 -3.472219749e+00 -3.472219749e+00 -3.245924396e+00 -3.245924396e+00 -2.913500521e+00 -2.913500521e+00 2.36 -3.888619756e+00 -3.888619756e+00 -3.615416583e+00 -3.615416583e+00 -3.246290675e+00 -3.246290675e+00 -3.110798420e+00 -3.110798420e+00 2.38 -3.921996282e+00 -3.921996282e+00 -3.740023040e+00 -3.740023040e+00 -3.242197617e+00 -3.242197617e+00 -3.285737033e+00 -3.285737033e+00 2.40 -3.946205111e+00 -3.946205111e+00 -3.847488800e+00 -3.847488800e+00 -3.234057810e+00 -3.234057810e+00 -3.439998898e+00 -3.439998898e+00 2.42 -3.961996839e+00 -3.961996839e+00 -3.939164403e+00 -3.939164403e+00 -3.222256194e+00 -3.222256194e+00 -3.575154853e+00 -3.575154853e+00 2.44 -3.970072000e+00 -3.970072000e+00 -4.016307589e+00 -4.016307589e+00 -3.207151553e+00 -3.207151553e+00 -3.692670916e+00 -3.692670916e+00 2.46 -3.971084107e+00 -3.971084107e+00 -4.080089257e+00 -4.080089257e+00 -3.189077928e+00 -3.189077928e+00 -3.793914755e+00 -3.793914755e+00 2.48 -3.965642521e+00 -3.965642521e+00 -4.131599054e+00 -4.131599054e+00 -3.168345969e+00 -3.168345969e+00 -3.880161790e+00 -3.880161790e+00 2.50 -3.954315149e+00 -3.954315149e+00 -4.171850628e+00 -4.171850628e+00 -3.145244201e+00 -3.145244201e+00 -3.952600947e+00 -3.952600947e+00 2.52 -3.937630994e+00 -3.937630994e+00 -4.201786551e+00 -4.201786551e+00 -3.120040230e+00 -3.120040230e+00 -4.012340063e+00 -4.012340063e+00 2.54 -3.916082554e+00 -3.916082554e+00 -4.222282943e+00 -4.222282943e+00 -3.092981881e+00 -3.092981881e+00 -4.060410985e+00 -4.060410985e+00 2.56 -3.890128081e+00 -3.890128081e+00 -4.234153813e+00 -4.234153813e+00 -3.064298270e+00 -3.064298270e+00 -4.097774367e+00 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