# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 2020--Groger-R-Vitek-V-Dlouhy-A--Co-Cr-Fe-Mn-Ni # implementation = 2020--Groger-R--Co-Cr-Fe-Mn-Ni--LAMMPS--ipr1 # composition = FeMn # 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 2.326756584e+05 2.326756584e+05 nan nan 0.90 nan nan nan nan 1.775993680e+05 1.775993680e+05 nan nan 0.92 nan nan nan nan 1.363589166e+05 1.363589166e+05 nan nan 0.94 nan nan nan nan 1.052845177e+05 1.052845177e+05 nan nan 0.96 nan nan nan nan 8.172940710e+04 8.172940710e+04 nan nan 0.98 nan nan nan nan 6.377131081e+04 6.377131081e+04 nan nan 1.00 7.676317270e+04 7.676317270e+04 nan nan 5.000478120e+04 5.000478120e+04 nan nan 1.02 6.047339821e+04 6.047339821e+04 nan nan 3.939564430e+04 3.939564430e+04 nan nan 1.04 4.785637143e+04 4.785637143e+04 nan nan 3.117823222e+04 3.117823222e+04 nan nan 1.06 3.803640271e+04 3.803640271e+04 nan nan 2.478231810e+04 2.478231810e+04 nan nan 1.08 3.035762446e+04 3.035762446e+04 nan nan 1.978081355e+04 1.978081355e+04 nan nan 1.10 2.432612635e+04 2.432612635e+04 nan nan 1.585208983e+04 1.585208983e+04 nan nan 1.12 1.956800462e+04 1.956800462e+04 2.877523010e+04 2.877523010e+04 1.275266367e+04 1.275266367e+04 3.381156287e+04 3.381156287e+04 1.14 1.579877070e+04 1.579877070e+04 2.323276448e+04 2.323276448e+04 1.029727643e+04 1.029727643e+04 2.730163419e+04 2.730163419e+04 1.16 1.280091145e+04 1.280091145e+04 1.882453749e+04 1.882453749e+04 8.344280718e+03 8.344280718e+03 2.212367485e+04 2.212367485e+04 1.18 1.040733788e+04 1.040733788e+04 1.530486321e+04 1.530486321e+04 6.784864507e+03 6.784864507e+03 1.798919780e+04 1.798919780e+04 1.20 8.489113391e+03 8.489113391e+03 1.248415397e+04 1.248415397e+04 5.535059960e+03 5.535059960e+03 1.467558430e+04 1.467558430e+04 1.22 6.946307233e+03 6.946307233e+03 1.021547099e+04 1.021547099e+04 4.529787330e+03 4.529787330e+03 1.201029116e+04 1.201029116e+04 1.24 5.701141042e+03 5.701141042e+03 8.384447641e+03 8.384447641e+03 3.718392372e+03 3.718392372e+03 9.859020700e+03 9.859020700e+03 1.26 4.692829339e+03 4.692829339e+03 6.901705358e+03 6.901705358e+03 3.061287108e+03 3.061287108e+03 8.116814993e+03 8.116814993e+03 1.28 3.873679747e+03 3.873679747e+03 5.697117373e+03 5.697117373e+03 2.527410087e+03 2.527410087e+03 6.701321274e+03 6.701321274e+03 1.30 3.206130063e+03 3.206130063e+03 4.715449985e+03 4.715449985e+03 2.092296094e+03 2.092296094e+03 5.547675808e+03 5.547675808e+03 1.32 2.660486158e+03 2.660486158e+03 3.913039425e+03 3.913039425e+03 1.736603962e+03 1.736603962e+03 4.604600466e+03 4.604600466e+03 1.34 2.213188914e+03 2.213188914e+03 3.255244676e+03 3.255244676e+03 1.444988834e+03 1.444988834e+03 3.831411726e+03 3.831411726e+03 1.36 1.845481977e+03 1.845481977e+03 2.714486556e+03 2.714486556e+03 1.205233770e+03 1.205233770e+03 3.195718802e+03 3.195718802e+03 1.38 1.542382442e+03 1.542382442e+03 2.268734616e+03 2.268734616e+03 1.007579089e+03 1.007579089e+03 2.671646667e+03 2.671646667e+03 1.40 1.291882970e+03 1.291882970e+03 1.900333716e+03 1.900333716e+03 8.442027696e+02 8.442027696e+02 2.238458175e+03 2.238458175e+03 1.42 1.084330952e+03 1.084330952e+03 1.595089742e+03 1.595089742e+03 7.088161213e+02 7.088161213e+02 1.879481452e+03 1.879481452e+03 1.44 9.119426328e+02 9.119426328e+02 1.341555870e+03 1.341555870e+03 5.963476998e+02 5.963476998e+02 1.581271742e+03 1.581271742e+03 1.46 7.684226551e+02 7.684226551e+02 1.130473916e+03 1.130473916e+03 5.026956535e+02 5.026956535e+02 1.332954348e+03 1.332954348e+03 1.48 6.486643093e+02 6.486643093e+02 9.543344207e+02 9.543344207e+02 4.245328206e+02 4.245328206e+02 1.125707884e+03 1.125707884e+03 1.50 5.485136449e+02 5.485136449e+02 8.070295674e+02 8.070295674e+02 3.591530439e+02 3.591530439e+02 9.523562907e+02 9.523562907e+02 1.52 4.645825313e+02 4.645825313e+02 6.835775858e+02 6.835775858e+02 3.043490198e+02 3.043490198e+02 8.070460339e+02 8.070460339e+02 1.54 3.941002826e+02 3.941002826e+02 5.799044207e+02 5.799044207e+02 2.583156284e+02 2.583156284e+02 6.849899430e+02 6.849899430e+02 1.56 3.347952382e+02 3.347952382e+02 4.926696785e+02 4.926696785e+02 2.195725831e+02 2.195725831e+02 5.822628432e+02 5.822628432e+02 1.58 2.848003779e+02 2.848003779e+02 4.191275521e+02 4.191275521e+02 1.869028007e+02 1.869028007e+02 4.956381254e+02 4.956381254e+02 1.60 2.425773163e+02 2.425773163e+02 3.570158732e+02 3.570158732e+02 1.593034730e+02 1.593034730e+02 4.224568869e+02 4.224568869e+02 1.62 2.068555749e+02 2.068555749e+02 3.044662934e+02 3.044662934e+02 1.359464124e+02 1.359464124e+02 3.605227952e+02 3.605227952e+02 1.64 1.765830610e+02 1.765830610e+02 2.599316572e+02 2.599316572e+02 1.161457926e+02 1.161457926e+02 3.080175867e+02 3.080175867e+02 1.66 1.508868440e+02 1.508868440e+02 2.221282123e+02 2.221282123e+02 9.933250105e+01 9.933250105e+01 2.634326679e+02 2.634326679e+02 1.68 1.290411539e+02 1.290411539e+02 1.899885435e+02 1.899885435e+02 8.503325748e+01 8.503325748e+01 2.255134574e+02 2.255134574e+02 1.70 1.104412619e+02 1.104412619e+02 1.626232648e+02 1.626232648e+02 7.285362927e+01 7.285362927e+01 1.932143739e+02 1.932143739e+02 1.72 9.458233107e+01 9.458233107e+01 1.392899152e+02 1.392899152e+02 6.246427974e+01 6.246427974e+01 1.656623962e+02 1.656623962e+02 1.74 8.104217355e+01 8.104217355e+01 1.193675458e+02 1.193675458e+02 5.358972770e+01 5.358972770e+01 1.421271985e+02 1.421271985e+02 1.76 6.946715830e+01 6.946715830e+01 1.023357090e+02 1.023357090e+02 4.599914041e+01 4.599914041e+01 1.219967300e+02 1.219967300e+02 1.78 5.956047149e+01 5.956047149e+01 8.775716938e+01 8.775716938e+01 3.949861979e+01 3.949861979e+01 1.047570365e+02 1.047570365e+02 1.80 5.107216417e+01 5.107216417e+01 7.526405457e+01 7.526405457e+01 3.392503434e+01 3.392503434e+01 8.997554976e+01 8.997554976e+01 1.82 4.379145553e+01 4.379145553e+01 6.454640023e+01 6.454640023e+01 2.914094340e+01 2.914094340e+01 7.728760156e+01 7.728760156e+01 1.84 3.754044130e+01 3.754044130e+01 5.534247882e+01 5.534247882e+01 2.503022179e+01 2.503022179e+01 6.638527823e+01 6.638527823e+01 1.86 3.216862574e+01 3.216862574e+01 4.743098370e+01 4.743098370e+01 2.149462070e+01 2.149462070e+01 5.700815311e+01 5.700815311e+01 1.88 2.754840714e+01 2.754840714e+01 4.062456506e+01 4.062456506e+01 1.845092755e+01 1.845092755e+01 4.893555629e+01 4.893555629e+01 1.90 2.357151692e+01 2.357151692e+01 3.476441156e+01 3.476441156e+01 1.582855368e+01 1.582855368e+01 4.198012464e+01 4.198012464e+01 1.92 2.014596573e+01 2.014596573e+01 2.971573985e+01 2.971573985e+01 1.356754515e+01 1.356754515e+01 3.598267510e+01 3.598267510e+01 1.94 1.719344504e+01 1.719344504e+01 2.536384782e+01 2.536384782e+01 1.161692413e+01 1.161692413e+01 3.080776243e+01 3.080776243e+01 1.96 1.464721708e+01 1.464721708e+01 2.161082038e+01 2.161082038e+01 9.933197466e+00 9.933197466e+00 2.633997278e+01 2.633997278e+01 1.98 1.245036704e+01 1.245036704e+01 1.837286621e+01 1.837286621e+01 8.479127417e+00 8.479127417e+00 2.248075990e+01 2.248075990e+01 2.00 1.055431419e+01 1.055431419e+01 1.557835205e+01 1.557835205e+01 7.222875099e+00 7.222875099e+00 1.914590133e+01 1.914590133e+01 2.02 8.917449659e+00 8.917449659e+00 1.316600527e+01 1.316600527e+01 6.137196402e+00 6.137196402e+00 1.626326742e+01 1.626326742e+01 2.04 7.504056955e+00 7.504056955e+00 1.108336250e+01 1.108336250e+01 5.198741650e+00 5.198741650e+00 1.377101913e+01 1.377101913e+01 2.06 6.283526157e+00 6.283526157e+00 9.285354328e+00 9.285354328e+00 4.387413565e+00 4.387413565e+00 1.161606425e+01 1.161606425e+01 2.08 5.229616222e+00 5.229616222e+00 7.733278512e+00 7.733278512e+00 3.685939797e+00 3.685939797e+00 9.752757481e+00 9.752757481e+00 2.10 4.319819787e+00 4.319819787e+00 6.393868207e+00 6.393868207e+00 3.079469953e+00 3.079469953e+00 8.141847676e+00 8.141847676e+00 2.12 3.534724978e+00 3.534724978e+00 5.238481826e+00 5.238481826e+00 2.555215476e+00 2.555215476e+00 6.749576858e+00 6.749576858e+00 2.14 2.857607105e+00 2.857607105e+00 4.242441911e+00 4.242441911e+00 2.102157208e+00 2.102157208e+00 5.546878454e+00 5.546878454e+00 2.16 2.274081279e+00 2.274081279e+00 3.384475765e+00 3.384475765e+00 1.710798103e+00 1.710798103e+00 4.508611253e+00 4.508611253e+00 2.18 1.771764172e+00 1.771764172e+00 2.646241366e+00 2.646241366e+00 1.372953761e+00 1.372953761e+00 3.612973762e+00 3.612973762e+00 2.20 1.340000473e+00 1.340000473e+00 2.011925239e+00 2.011925239e+00 1.081574859e+00 1.081574859e+00 2.841109709e+00 2.841109709e+00 2.22 9.695927011e-01 9.695927011e-01 1.467860557e+00 1.467860557e+00 8.305762908e-01 8.305762908e-01 2.176699412e+00 2.176699412e+00 2.24 6.524734587e-01 6.524734587e-01 1.002098259e+00 1.002098259e+00 6.146400390e-01 6.146400390e-01 1.605582609e+00 1.605582609e+00 2.26 3.816209281e-01 3.816209281e-01 6.042553656e-01 6.042553656e-01 4.291570987e-01 4.291570987e-01 1.115498411e+00 1.115498411e+00 2.28 1.509464095e-01 1.509464095e-01 2.653358808e-01 2.653358808e-01 2.701497473e-01 2.701497473e-01 6.958188704e-01 6.958188704e-01 2.30 -4.483085186e-02 -4.483085186e-02 -2.245866202e-02 -2.245866202e-02 1.341841621e-01 1.341841621e-01 3.372892766e-01 3.372892766e-01 2.32 -2.102856560e-01 -2.102856560e-01 -2.658850547e-01 -2.658850547e-01 1.830180897e-02 1.830180897e-02 3.185027261e-02 3.185027261e-02 2.34 -3.493539003e-01 -3.493539003e-01 -4.707921043e-01 -4.707921043e-01 -8.003963680e-02 -8.003963680e-02 -2.274994747e-01 -2.274994747e-01 2.36 -4.654644737e-01 -4.654644737e-01 -6.422899692e-01 -6.422899692e-01 -1.630717846e-01 -1.630717846e-01 -4.468378381e-01 -4.468378381e-01 2.38 -5.616443961e-01 -5.616443961e-01 -7.848957048e-01 -7.848957048e-01 -2.328064270e-01 -2.328064270e-01 -6.314350284e-01 -6.314350284e-01 2.40 -6.405431087e-01 -6.405431087e-01 -9.025506725e-01 -9.025506725e-01 -2.910061618e-01 -2.910061618e-01 -7.858490704e-01 -7.858490704e-01 2.42 -7.044788152e-01 -7.044788152e-01 -9.986864844e-01 -9.986864844e-01 -3.392102755e-01 -3.392102755e-01 -9.140058515e-01 -9.140058515e-01 2.44 -7.554812981e-01 -7.554812981e-01 -1.076287641e+00 -1.076287641e+00 -3.787630853e-01 -3.787630853e-01 -1.019306681e+00 -1.019306681e+00 2.46 -7.953286815e-01 -7.953286815e-01 -1.137945274e+00 -1.137945274e+00 -4.108383275e-01 -4.108383275e-01 -1.104739814e+00 -1.104739814e+00 2.48 -8.255789936e-01 -8.255789936e-01 -1.185903241e+00 -1.185903241e+00 -4.364601517e-01 -4.364601517e-01 -1.172922624e+00 -1.172922624e+00 2.50 -8.475972568e-01 -8.475972568e-01 -1.222097657e+00 -1.222097657e+00 -4.565211927e-01 -4.565211927e-01 -1.226167909e+00 -1.226167909e+00 2.52 -8.625787282e-01 -8.625787282e-01 -1.248190760e+00 -1.248190760e+00 -4.717981289e-01 -4.717981289e-01 -1.266482316e+00 -1.266482316e+00 2.54 -8.715688217e-01 -8.715688217e-01 -1.265599906e+00 -1.265599906e+00 -4.829650733e-01 -4.829650733e-01 -1.295609643e+00 -1.295609643e+00 2.56 -8.754801684e-01 -8.754801684e-01 -1.275522489e+00 -1.275522489e+00 -4.906050933e-01 -4.906050933e-01 -1.315110058e+00 -1.315110058e+00 2.58 -8.751071800e-01 -8.751071800e-01 -1.278989118e+00 -1.278989118e+00 -4.952201162e-01 -4.952201162e-01 -1.326362346e+00 -1.326362346e+00 2.60 -8.711357187e-01 -8.711357187e-01 -1.276928710e+00 -1.276928710e+00 -4.972394370e-01 -4.972394370e-01 -1.330567047e+00 -1.330567047e+00 2.62 -8.641517939e-01 -8.641517939e-01 -1.270130038e+00 -1.270130038e+00 -4.970270184e-01 -4.970270184e-01 -1.328764285e+00 -1.328764285e+00 2.64 -8.546561233e-01 -8.546561233e-01 -1.259265956e+00 -1.259265956e+00 -4.948935880e-01 -4.948935880e-01 -1.321858785e+00 -1.321858785e+00 2.66 -8.430723399e-01 -8.430723399e-01 -1.244969242e+00 -1.244969242e+00 -4.911333206e-01 -4.911333206e-01 -1.310635871e+00 -1.310635871e+00 2.68 -8.297533085e-01 -8.297533085e-01 -1.227811632e+00 -1.227811632e+00 -4.860126660e-01 -4.860126660e-01 -1.295779576e+00 -1.295779576e+00 2.70 -8.149867345e-01 -8.149867345e-01 -1.208290281e+00 -1.208290281e+00 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-4.173497933e-01 -4.173497933e-01 -1.105466708e+00 -1.105466708e+00 2.86 -6.728970527e-01 -6.728970527e-01 -1.006224870e+00 -1.006224870e+00 -4.070115790e-01 -4.070115790e-01 -1.077727021e+00 -1.077727021e+00 2.88 -6.546300172e-01 -6.546300172e-01 -9.785285405e-01 -9.785285405e-01 -3.965209371e-01 -3.965209371e-01 -1.049807747e+00 -1.049807747e+00 2.90 -6.365668240e-01 -6.365668240e-01 -9.507924918e-01 -9.507924918e-01 -3.859331727e-01 -3.859331727e-01 -1.021857779e+00 -1.021857779e+00 2.92 -6.187410039e-01 -6.187410039e-01 -9.231282656e-01 -9.231282656e-01 -3.752992929e-01 -3.752992929e-01 -9.940084074e-01 -9.940084074e-01 2.94 -6.011660236e-01 -6.011660236e-01 -8.956348829e-01 -8.956348829e-01 -3.646645782e-01 -3.646645782e-01 -9.663600634e-01 -9.663600634e-01 2.96 -5.838366639e-01 -5.838366639e-01 -8.684003063e-01 -8.684003063e-01 -3.540692874e-01 -3.540692874e-01 -9.389940405e-01 -9.389940405e-01 2.98 -5.667609134e-01 -5.667609134e-01 -8.415026705e-01 -8.415026705e-01 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