# 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 = BrF # 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 6.286458425e+02 nan nan nan 0.96 nan nan nan nan 5.829525624e+02 5.829525624e+02 nan nan 0.98 nan nan nan nan 5.411229092e+02 5.411229092e+02 nan nan 1.00 nan nan nan nan 5.027726875e+02 5.027726875e+02 nan nan 1.02 nan nan nan nan 4.675601382e+02 4.675601382e+02 nan nan 1.04 nan nan nan nan 4.351754262e+02 4.351754262e+02 nan nan 1.06 nan nan nan nan 4.053573609e+02 4.053573609e+02 nan nan 1.08 nan nan nan nan 3.778694149e+02 3.778694149e+02 nan nan 1.10 5.904078310e+02 5.904078310e+02 nan nan 3.524984925e+02 3.524984925e+02 nan nan 1.12 5.527251768e+02 5.527251768e+02 nan nan 3.290640784e+02 3.290640784e+02 nan nan 1.14 5.178032334e+02 5.178032334e+02 nan nan 3.073945502e+02 3.073945502e+02 nan nan 1.16 4.854148851e+02 4.854148851e+02 nan nan 2.873436225e+02 2.873436225e+02 nan nan 1.18 4.553447030e+02 4.553447030e+02 nan nan 2.687667823e+02 2.687667823e+02 nan nan 1.20 4.273906451e+02 4.273906451e+02 nan nan 2.515446716e+02 2.515446716e+02 nan nan 1.22 4.013812634e+02 4.013812634e+02 nan 5.544186430e+02 2.355637141e+02 2.355637141e+02 nan nan 1.24 3.771598096e+02 3.771598096e+02 nan 5.221080932e+02 2.207143498e+02 2.207143498e+02 nan 5.578811451e+02 1.26 3.545758251e+02 3.545758251e+02 4.919444464e+02 4.919444464e+02 2.069085022e+02 2.069085022e+02 5.259614539e+02 5.259614539e+02 1.28 3.335004748e+02 3.335004748e+02 4.637541073e+02 4.637541073e+02 1.940598812e+02 1.940598812e+02 4.961358942e+02 4.961358942e+02 1.30 3.138114571e+02 3.138114571e+02 4.373820445e+02 4.373820445e+02 1.820891298e+02 1.820891298e+02 4.682392729e+02 4.682392729e+02 1.32 2.954037199e+02 2.954037199e+02 4.126916858e+02 4.126916858e+02 1.709278788e+02 1.709278788e+02 4.421277752e+02 4.421277752e+02 1.34 2.781802968e+02 2.781802968e+02 3.895611177e+02 3.895611177e+02 1.605130363e+02 1.605130363e+02 4.176695293e+02 4.176695293e+02 1.36 2.620496577e+02 2.620496577e+02 3.678756485e+02 3.678756485e+02 1.507874001e+02 1.507874001e+02 3.947405771e+02 3.947405771e+02 1.38 2.469368587e+02 2.469368587e+02 3.475289807e+02 3.475289807e+02 1.416986172e+02 1.416986172e+02 3.732283262e+02 3.732283262e+02 1.40 2.327712767e+02 2.327712767e+02 3.284292929e+02 3.284292929e+02 1.332000042e+02 1.332000042e+02 3.530305626e+02 3.530305626e+02 1.42 2.194827811e+02 2.194827811e+02 3.104894963e+02 3.104894963e+02 1.252486042e+02 1.252486042e+02 3.340519717e+02 3.340519717e+02 1.44 2.070168908e+02 2.070168908e+02 2.936334334e+02 2.936334334e+02 1.178094811e+02 1.178094811e+02 3.162039878e+02 3.162039878e+02 1.46 1.953209846e+02 1.953209846e+02 2.777815418e+02 2.777815418e+02 1.108455487e+02 1.108455487e+02 2.994102171e+02 2.994102171e+02 1.48 1.843418544e+02 1.843418544e+02 2.628710277e+02 2.628710277e+02 1.043248840e+02 1.043248840e+02 2.835982146e+02 2.835982146e+02 1.50 1.740313185e+02 1.740313185e+02 2.488425579e+02 2.488425579e+02 9.821923708e+01 9.821923708e+01 2.687010876e+02 2.687010876e+02 1.52 1.643463990e+02 1.643463990e+02 2.356357939e+02 2.356357939e+02 9.249989021e+01 9.249989021e+01 2.546573055e+02 2.546573055e+02 1.54 1.552443143e+02 1.552443143e+02 2.231956249e+02 2.231956249e+02 8.714073512e+01 8.714073512e+01 2.414121789e+02 2.414121789e+02 1.56 1.466848436e+02 1.466848436e+02 2.114704550e+02 2.114704550e+02 8.211683744e+01 8.211683744e+01 2.289141035e+02 2.289141035e+02 1.58 1.386281214e+02 1.386281214e+02 2.004081107e+02 2.004081107e+02 7.740303274e+01 7.740303274e+01 2.171169068e+02 2.171169068e+02 1.60 1.310447044e+02 1.310447044e+02 1.899688333e+02 1.899688333e+02 7.297904802e+01 7.297904802e+01 2.059757088e+02 2.059757088e+02 1.62 1.239006082e+02 1.239006082e+02 1.801126496e+02 1.801126496e+02 6.882544215e+01 6.882544215e+01 1.954483967e+02 1.954483967e+02 1.64 1.171666952e+02 1.171666952e+02 1.708019465e+02 1.708019465e+02 6.492415579e+01 6.492415579e+01 1.854989355e+02 1.854989355e+02 1.66 1.108180430e+02 1.108180430e+02 1.619998757e+02 1.619998757e+02 6.125675923e+01 6.125675923e+01 1.760925253e+02 1.760925253e+02 1.68 1.048291988e+02 1.048291988e+02 1.536753243e+02 1.536753243e+02 5.780805313e+01 5.780805313e+01 1.671956343e+02 1.671956343e+02 1.70 9.917690731e+01 9.917690731e+01 1.457992755e+02 1.457992755e+02 5.456359933e+01 5.456359933e+01 1.587767121e+02 1.587767121e+02 1.72 9.383974230e+01 9.383974230e+01 1.383424406e+02 1.383424406e+02 5.150892058e+01 5.150892058e+01 1.508068900e+02 1.508068900e+02 1.74 8.879771483e+01 8.879771483e+01 1.312816540e+02 1.312816540e+02 4.863274362e+01 4.863274362e+01 1.432586832e+02 1.432586832e+02 1.76 8.403260709e+01 8.403260709e+01 1.245935172e+02 1.245935172e+02 4.592385566e+01 4.592385566e+01 1.361097048e+02 1.361097048e+02 1.78 7.952753287e+01 7.952753287e+01 1.182574469e+02 1.182574469e+02 4.337154641e+01 4.337154641e+01 1.293355467e+02 1.293355467e+02 1.80 7.526507612e+01 7.526507612e+01 1.122528776e+02 1.122528776e+02 4.096592863e+01 4.096592863e+01 1.229157169e+02 1.229157169e+02 1.82 7.123180221e+01 7.123180221e+01 1.065610852e+02 1.065610852e+02 3.869785115e+01 3.869785115e+01 1.168300410e+02 1.168300410e+02 1.84 6.741371430e+01 6.741371430e+01 1.011653280e+02 1.011653280e+02 3.655882775e+01 3.655882775e+01 1.110590634e+02 1.110590634e+02 1.86 6.379725718e+01 6.379725718e+01 9.604880774e+01 9.604880774e+01 3.454054038e+01 3.454054038e+01 1.055845821e+02 1.055845821e+02 1.88 6.037207884e+01 6.037207884e+01 9.119692445e+01 9.119692445e+01 3.263632262e+01 3.263632262e+01 1.003902009e+02 1.003902009e+02 1.90 5.712694956e+01 5.712694956e+01 8.659190610e+01 8.659190610e+01 3.083720116e+01 3.083720116e+01 9.546097133e+01 9.546097133e+01 1.92 5.405077109e+01 5.405077109e+01 8.222459362e+01 8.222459362e+01 2.913949550e+01 2.913949550e+01 9.078200732e+01 9.078200732e+01 1.94 5.113548072e+01 5.113548072e+01 7.808286283e+01 7.808286283e+01 2.753745891e+01 2.753745891e+01 8.633779895e+01 8.633779895e+01 1.96 4.837094179e+01 4.837094179e+01 7.415435487e+01 7.415435487e+01 2.602525188e+01 2.602525188e+01 8.211628321e+01 8.211628321e+01 1.98 4.575141890e+01 4.575141890e+01 7.042746339e+01 7.042746339e+01 2.459743864e+01 2.459743864e+01 7.810618244e+01 7.810618244e+01 2.00 4.326933545e+01 4.326933545e+01 6.689033810e+01 6.689033810e+01 2.324892041e+01 2.324892041e+01 7.429557498e+01 7.429557498e+01 2.02 4.091812636e+01 4.091812636e+01 6.353372825e+01 6.353372825e+01 2.197488482e+01 2.197488482e+01 7.067303555e+01 7.067303555e+01 2.04 3.869139497e+01 3.869139497e+01 6.034770263e+01 6.034770263e+01 2.077077232e+01 2.077077232e+01 6.722793848e+01 6.722793848e+01 2.06 3.658310928e+01 3.658310928e+01 5.732267129e+01 5.732267129e+01 1.963225782e+01 1.963225782e+01 6.395076382e+01 6.395076382e+01 2.08 3.458756795e+01 3.458756795e+01 5.444950276e+01 5.444950276e+01 1.855524501e+01 1.855524501e+01 6.083192329e+01 6.083192329e+01 2.10 3.269934240e+01 3.269934240e+01 5.171951091e+01 5.171951091e+01 1.753586918e+01 1.753586918e+01 5.786246063e+01 5.786246063e+01 2.12 3.091323206e+01 3.091323206e+01 4.912412181e+01 4.912412181e+01 1.657017160e+01 1.657017160e+01 5.503551751e+01 5.503551751e+01 2.14 2.922389645e+01 2.922389645e+01 4.665530945e+01 4.665530945e+01 1.565453552e+01 1.565453552e+01 5.234347326e+01 5.234347326e+01 2.16 2.762545665e+01 2.762545665e+01 4.430499695e+01 4.430499695e+01 1.478583357e+01 1.478583357e+01 4.977915691e+01 4.977915691e+01 2.18 2.611438779e+01 2.611438779e+01 4.206798583e+01 4.206798583e+01 1.396207853e+01 1.396207853e+01 4.733642937e+01 4.733642937e+01 2.20 2.468671657e+01 2.468671657e+01 3.993836531e+01 3.993836531e+01 1.318083700e+01 1.318083700e+01 4.500932777e+01 4.500932777e+01 2.22 2.333829501e+01 2.333829501e+01 3.790999847e+01 3.790999847e+01 1.243957736e+01 1.243957736e+01 4.279200384e+01 4.279200384e+01 2.24 2.206457742e+01 2.206457742e+01 3.597728706e+01 3.597728706e+01 1.173603863e+01 1.173603863e+01 4.067885236e+01 4.067885236e+01 2.26 2.086119208e+01 2.086119208e+01 3.413513787e+01 3.413513787e+01 1.106820018e+01 1.106820018e+01 3.866502140e+01 3.866502140e+01 2.28 1.972392676e+01 1.972392676e+01 3.237892448e+01 3.237892448e+01 1.043425051e+01 1.043425051e+01 3.674626337e+01 3.674626337e+01 2.30 1.864872188e+01 1.864872188e+01 3.070444549e+01 3.070444549e+01 9.832556305e+00 9.832556305e+00 3.491801950e+01 3.491801950e+01 2.32 1.763167072e+01 1.763167072e+01 2.910788031e+01 2.910788031e+01 9.261633010e+00 9.261633010e+00 3.317597053e+01 3.317597053e+01 2.34 1.666902587e+01 1.666902587e+01 2.758522469e+01 2.758522469e+01 8.720117869e+00 8.720117869e+00 3.151600798e+01 3.151600798e+01 2.36 1.575721020e+01 1.575721020e+01 2.613371869e+01 2.613371869e+01 8.206746070e+00 8.206746070e+00 2.993394713e+01 2.993394713e+01 2.38 1.489283063e+01 1.489283063e+01 2.475069950e+01 2.475069950e+01 7.720330340e+00 7.720330340e+00 2.842542077e+01 2.842542077e+01 2.40 1.407269286e+01 1.407269286e+01 2.343337123e+01 2.343337123e+01 7.259744113e+00 7.259744113e+00 2.698817533e+01 2.698817533e+01 2.42 1.329381508e+01 1.329381508e+01 2.217911862e+01 2.217911862e+01 6.823908145e+00 6.823908145e+00 2.561869758e+01 2.561869758e+01 2.44 1.255322131e+01 1.255322131e+01 2.098503554e+01 2.098503554e+01 6.411344737e+00 6.411344737e+00 2.431343791e+01 2.431343791e+01 2.46 1.184828482e+01 1.184828482e+01 1.984912531e+01 1.984912531e+01 6.021401699e+00 6.021401699e+00 2.306951793e+01 2.306951793e+01 2.48 1.117675376e+01 1.117675376e+01 1.876938663e+01 1.876938663e+01 5.653359277e+00 5.653359277e+00 2.188310432e+01 2.188310432e+01 2.50 1.053710808e+01 1.053710808e+01 1.774355964e+01 1.774355964e+01 5.306194041e+00 5.306194041e+00 2.075255307e+01 2.075255307e+01 2.52 9.927434608e+00 9.927434608e+00 1.676944935e+01 1.676944935e+01 4.978916926e+00 4.978916926e+00 1.967517616e+01 1.967517616e+01 2.54 9.346046429e+00 9.346046429e+00 1.584491048e+01 1.584491048e+01 4.670569194e+00 4.670569194e+00 1.864840556e+01 1.864840556e+01 2.56 8.791462784e+00 8.791462784e+00 1.496769824e+01 1.496769824e+01 4.380150461e+00 4.380150461e+00 1.766976777e+01 1.766976777e+01 2.58 8.262386192e+00 8.262386192e+00 1.413474466e+01 1.413474466e+01 4.106258461e+00 4.106258461e+00 1.673699989e+01 1.673699989e+01 2.60 7.757677977e+00 7.757677977e+00 1.334553834e+01 1.334553834e+01 3.848779636e+00 3.848779636e+00 1.584826753e+01 1.584826753e+01 2.62 7.276333271e+00 7.276333271e+00 1.259779441e+01 1.259779441e+01 3.606644204e+00 3.606644204e+00 1.500166038e+01 1.500166038e+01 2.64 6.817456526e+00 6.817456526e+00 1.188962872e+01 1.188962872e+01 3.379167406e+00 3.379167406e+00 1.419546060e+01 1.419546060e+01 2.66 6.380238405e+00 6.380238405e+00 1.121900858e+01 1.121900858e+01 3.165515334e+00 3.165515334e+00 1.342791707e+01 1.342791707e+01 2.68 5.963934764e+00 5.963934764e+00 1.058336759e+01 1.058336759e+01 2.964867301e+00 2.964867301e+00 1.269737456e+01 1.269737456e+01 2.70 5.567848217e+00 5.567848217e+00 9.981569080e+00 9.981569080e+00 2.776434882e+00 2.776434882e+00 1.200225903e+01 1.200225903e+01 2.72 5.191312618e+00 5.191312618e+00 9.411681746e+00 9.411681746e+00 2.599461033e+00 2.599461033e+00 1.134106445e+01 1.134106445e+01 2.74 4.833680534e+00 4.833680534e+00 8.871845232e+00 8.871845232e+00 2.433219710e+00 2.433219710e+00 1.071234133e+01 1.071234133e+01 2.76 4.494313708e+00 4.494313708e+00 8.360272054e+00 8.360272054e+00 2.277015947e+00 2.277015947e+00 1.011468722e+01 1.011468722e+01 2.78 4.172576287e+00 4.172576287e+00 7.875250293e+00 7.875250293e+00 2.130186307e+00 2.130186307e+00 9.546613907e+00 9.546613907e+00 2.80 3.867830563e+00 3.867830563e+00 7.415146760e+00 7.415146760e+00 1.992099616e+00 1.992099616e+00 9.006761697e+00 9.006761697e+00 2.82 3.578931746e+00 3.578931746e+00 6.978410338e+00 6.978410338e+00 1.862157862e+00 1.862157862e+00 8.493789683e+00 8.493789683e+00 2.84 3.305806596e+00 3.305806596e+00 6.563575221e+00 6.563575221e+00 1.739797135e+00 1.739797135e+00 8.006774063e+00 8.006774063e+00 2.86 3.047881705e+00 3.047881705e+00 6.169263742e+00 6.169263742e+00 1.624488492e+00 1.624488492e+00 7.544434077e+00 7.544434077e+00 2.88 2.804410769e+00 2.804410769e+00 5.794188538e+00 5.794188538e+00 1.515738619e+00 1.515738619e+00 7.105525294e+00 7.105525294e+00 2.90 2.573659203e+00 2.573659203e+00 5.437153832e+00 5.437153832e+00 1.413090210e+00 1.413090210e+00 6.688813374e+00 6.688813374e+00 2.92 2.356409347e+00 2.356409347e+00 5.097055646e+00 5.097055646e+00 1.316121966e+00 1.316121966e+00 6.293082290e+00 6.293082290e+00 2.94 2.151931370e+00 2.151931370e+00 4.772880859e+00 4.772880859e+00 1.224448171e+00 1.224448171e+00 5.917301033e+00 5.917301033e+00 2.96 1.959526218e+00 1.959526218e+00 4.463705054e+00 4.463705054e+00 1.137717823e+00 1.137717823e+00 5.560371794e+00 5.560371794e+00 2.98 1.778525443e+00 1.778525443e+00 4.168638256e+00 4.168638256e+00 1.055562383e+00 1.055562383e+00 5.220895164e+00 5.220895164e+00 3.00 1.608290992e+00 1.608290992e+00 3.886898566e+00 3.886898566e+00 9.776720920e-01 9.776720920e-01 4.898116550e+00 4.898116550e+00 3.02 1.448091767e+00 1.448091767e+00 3.617752042e+00 3.617752042e+00 9.039034625e-01 9.039034625e-01 4.591168931e+00 4.591168931e+00 3.04 1.297472904e+00 1.297472904e+00 3.360740274e+00 3.360740274e+00 8.340179593e-01 8.340179593e-01 4.299283702e+00 4.299283702e+00 3.06 1.155919031e+00 1.155919031e+00 3.115349059e+00 3.115349059e+00 7.678034318e-01 7.678034318e-01 4.021630309e+00 4.021630309e+00 3.08 1.022904643e+00 1.022904643e+00 2.881068563e+00 2.881068563e+00 7.050709841e-01 7.050709841e-01 3.757383126e+00 3.757383126e+00 3.10 8.979344871e-01 8.979344871e-01 2.657440205e+00 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