# 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 = BrF2K # 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 L2_1--AlCu2Mn--h L2_1--AlCu2Mn--h 0.50 nan nan 0.52 nan nan 0.54 nan nan 0.56 nan nan 0.58 nan nan 0.60 nan nan 0.62 nan nan 0.64 nan nan 0.66 nan nan 0.68 nan nan 0.70 nan nan 0.72 nan nan 0.74 nan nan 0.76 nan nan 0.78 nan nan 0.80 nan nan 0.82 nan nan 0.84 nan nan 0.86 nan nan 0.88 nan nan 0.90 nan nan 0.92 nan nan 0.94 nan nan 0.96 nan nan 0.98 nan nan 1.00 nan nan 1.02 nan nan 1.04 nan nan 1.06 nan nan 1.08 nan nan 1.10 nan nan 1.12 nan nan 1.14 nan nan 1.16 nan nan 1.18 nan nan 1.20 5.481051836e+06 nan 1.22 nan nan 1.24 nan nan 1.26 2.352639185e+06 2.352639185e+06 1.28 1.790337575e+06 1.790337575e+06 1.30 1.368104481e+06 1.368104481e+06 1.32 1.049664237e+06 1.049664237e+06 1.34 8.084866328e+05 8.084866328e+05 1.36 6.250769761e+05 6.250769761e+05 1.38 4.850438624e+05 4.850438624e+05 1.40 3.777168584e+05 3.777168584e+05 1.42 2.951498404e+05 2.951498404e+05 1.44 2.314004821e+05 2.314004821e+05 1.46 1.820066981e+05 1.820066981e+05 1.48 1.436051157e+05 1.436051157e+05 1.50 1.136504951e+05 1.136504951e+05 1.52 9.020950004e+04 9.020950004e+04 1.54 7.180826628e+04 7.180826628e+04 1.56 5.731936594e+04 5.731936594e+04 1.58 4.587724735e+04 4.587724735e+04 1.60 3.681525551e+04 3.681525551e+04 1.62 2.961823195e+04 2.961823195e+04 1.64 2.388676149e+04 2.388676149e+04 1.66 1.931041513e+04 1.931041513e+04 1.68 1.564702216e+04 1.564702216e+04 1.70 1.270714968e+04 1.270714968e+04 1.72 1.034215496e+04 1.034215496e+04 1.74 8.435128064e+03 8.435128064e+03 1.76 6.893823372e+03 6.893823372e+03 1.78 5.645337279e+03 5.645337279e+03 1.80 4.631851880e+03 4.631851880e+03 1.82 3.807398465e+03 3.807398465e+03 1.84 3.135340430e+03 3.135340430e+03 1.86 2.586411879e+03 2.586411879e+03 1.88 2.137189312e+03 2.137189312e+03 1.90 1.768865239e+03 1.768865239e+03 1.92 1.466303247e+03 1.466303247e+03 1.94 1.217327052e+03 1.217327052e+03 1.96 1.012091634e+03 1.012091634e+03 1.98 8.426274096e+02 8.426274096e+02 2.00 7.024701478e+02 7.024701478e+02 2.02 5.863664508e+02 5.863664508e+02 2.04 4.900374905e+02 4.900374905e+02 2.06 4.099971760e+02 4.099971760e+02 2.08 3.433939358e+02 3.433939358e+02 2.10 2.878932210e+02 2.878932210e+02 2.12 2.415730893e+02 2.415730893e+02 2.14 2.028652058e+02 2.028652058e+02 2.16 1.704815494e+02 1.704815494e+02 2.18 1.433541004e+02 1.433541004e+02 2.20 1.206020943e+02 1.206020943e+02 2.22 1.014971827e+02 1.014971827e+02 2.24 8.543647282e+01 8.543647282e+01 2.26 7.192012899e+01 7.192012899e+01 2.28 6.053314340e+01 6.053314340e+01 2.30 5.093048766e+01 5.093048766e+01 2.32 4.282492406e+01 4.282492406e+01 2.34 3.597713506e+01 3.597713506e+01 2.36 3.018701718e+01 3.018701718e+01 2.38 2.528766037e+01 2.528766037e+01 2.40 2.113927790e+01 2.113927790e+01 2.42 1.762038618e+01 1.762038618e+01 2.44 1.463706103e+01 1.463706103e+01 2.46 1.210761079e+01 1.210761079e+01 2.48 9.962569932e+00 9.962569932e+00 2.50 8.143173751e+00 8.143173751e+00 2.52 6.599942987e+00 6.599942987e+00 2.54 5.291285859e+00 5.291285859e+00 2.56 4.181861006e+00 4.181861006e+00 2.58 3.241543216e+00 3.241543216e+00 2.60 2.445729439e+00 2.445729439e+00 2.62 1.772580320e+00 1.772580320e+00 2.64 1.204119095e+00 1.204119095e+00 2.66 7.248949981e-01 7.248949981e-01 2.68 3.217529545e-01 3.217529545e-01 2.70 -1.650454714e-02 -1.650454714e-02 2.72 -2.994186254e-01 -2.994186254e-01 2.74 -5.351237115e-01 -5.351237115e-01 2.76 -7.305431136e-01 -7.305431136e-01 2.78 -8.916424017e-01 -8.916424017e-01 2.80 -1.023476949e+00 -1.023476949e+00 2.82 -1.130417198e+00 -1.130417198e+00 2.84 -1.216181053e+00 -1.216181053e+00 2.86 -1.283954308e+00 -1.283954308e+00 2.88 -1.337166184e+00 -1.337166184e+00 2.90 -1.377338226e+00 -1.377338226e+00 2.92 -1.406423826e+00 -1.406423826e+00 2.94 -1.426140556e+00 -1.426140556e+00 2.96 -1.437947483e+00 -1.437947483e+00 2.98 -1.443128680e+00 -1.443128680e+00 3.00 -1.442757351e+00 -1.442757351e+00 3.02 -1.437842128e+00 -1.437842128e+00 3.04 -1.428986787e+00 -1.428986787e+00 3.06 -1.416810929e+00 -1.416810929e+00 3.08 -1.401877696e+00 -1.401877696e+00 3.10 -1.384627083e+00 -1.384627083e+00 3.12 -1.365457085e+00 -1.365457085e+00 3.14 -1.344703271e+00 -1.344703271e+00 3.16 -1.322649000e+00 -1.322649000e+00 3.18 -1.299608658e+00 -1.299608658e+00 3.20 -1.275700742e+00 -1.275700742e+00 3.22 -1.251099039e+00 -1.251099039e+00 3.24 -1.225957851e+00 -1.225957851e+00 3.26 -1.200412000e+00 -1.200412000e+00 3.28 -1.174580633e+00 -1.174580633e+00 3.30 -1.148570308e+00 -1.148570308e+00 3.32 -1.122477461e+00 -1.122477461e+00 3.34 -1.096390323e+00 -1.096390323e+00 3.36 -1.070391101e+00 -1.070391101e+00 3.38 -1.045024998e+00 -1.045024998e+00 3.40 -1.019825732e+00 -1.019825732e+00 3.42 -9.948202232e-01 -9.948202232e-01 3.44 -9.700928580e-01 -9.700928580e-01 3.46 -9.457319221e-01 -9.457319221e-01 3.48 -9.217993674e-01 -9.217993674e-01 3.50 -8.983490165e-01 -8.983490165e-01 3.52 -8.754348572e-01 -8.754348572e-01 3.54 -8.531041592e-01 -8.531041592e-01 3.56 -8.313977886e-01 -8.313977886e-01 3.58 -8.103499146e-01 -8.103499146e-01 3.60 -7.899882588e-01 -7.899882588e-01 3.62 -7.703341923e-01 -7.703341923e-01 3.64 -7.514028613e-01 -7.514028613e-01 3.66 -7.332033531e-01 -7.332033531e-01 3.68 -7.157424463e-01 -7.157424463e-01 3.70 -6.992683446e-01 -6.992683446e-01 3.72 -6.834656401e-01 -6.834656401e-01 3.74 -6.683310281e-01 -6.683310281e-01 3.76 -6.538549910e-01 -6.538549910e-01 3.78 -6.401408265e-01 -6.401408265e-01 3.80 -6.270376920e-01 -6.270376920e-01 3.82 -6.145213228e-01 -6.145213228e-01 3.84 -6.025675653e-01 -6.025675653e-01 3.86 -5.911494822e-01 -5.911494822e-01 3.88 -5.802363338e-01 -5.802363338e-01 3.90 -5.697992840e-01 -5.697992840e-01 3.92 -5.598068663e-01 -5.598068663e-01 3.94 -5.502270527e-01 -5.502270527e-01 3.96 -5.410278757e-01 -5.410278757e-01 3.98 -5.321778583e-01 -5.321778583e-01 4.00 -5.236463876e-01 -5.236463876e-01 4.02 -5.154040319e-01 -5.154040319e-01 4.04 -5.074228000e-01 -5.074228000e-01 4.06 -4.996763448e-01 -4.996763448e-01 4.08 -4.921401134e-01 -4.921401134e-01 4.10 -4.847914470e-01 -4.847914470e-01 4.12 -4.776096339e-01 -4.776096339e-01 4.14 -4.705759208e-01 -4.705759208e-01 4.16 -4.636734870e-01 -4.636734870e-01 4.18 -4.568873855e-01 -4.568873855e-01 4.20 -4.502044582e-01 -4.502044582e-01 4.22 -4.436927947e-01 -4.436927947e-01 4.24 -4.372703993e-01 -4.372703993e-01 4.26 -4.309017294e-01 -4.309017294e-01 4.28 -4.245829839e-01 -4.245829839e-01 4.30 -4.183109659e-01 -4.183109659e-01 4.32 -4.120896085e-01 -4.120896085e-01 4.34 -4.059587474e-01 -4.059587474e-01 4.36 -3.998566992e-01 -3.998566992e-01 4.38 -3.937834988e-01 -3.937834988e-01 4.40 -3.877391001e-01 -3.877391001e-01 4.42 -3.817233218e-01 -3.817233218e-01 4.44 -3.757357994e-01 -3.757357994e-01 4.46 -3.697763514e-01 -3.697763514e-01 4.48 -3.638440359e-01 -3.638440359e-01 4.50 -3.579372568e-01 -3.579372568e-01 4.52 -3.520546282e-01 -3.520546282e-01 4.54 -3.461944666e-01 -3.461944666e-01 4.56 -3.403547962e-01 -3.403547962e-01 4.58 -3.345333633e-01 -3.345333633e-01 4.60 -3.287276596e-01 -3.287276596e-01 4.62 -3.230057668e-01 -3.230057668e-01 4.64 -3.174367872e-01 -3.174367872e-01 4.66 -3.118434535e-01 -3.118434535e-01 4.68 -3.062263096e-01 -3.062263096e-01 4.70 -3.005854936e-01 -3.005854936e-01 4.72 -2.949208256e-01 -2.949208256e-01 4.74 -2.892318959e-01 -2.892318959e-01 4.76 -2.835178896e-01 -2.835178896e-01 4.78 -2.777780784e-01 -2.777780784e-01 4.80 -2.720123575e-01 -2.720123575e-01 4.82 -2.662202280e-01 -2.662202280e-01 4.84 -2.604007917e-01 -2.604007917e-01 4.86 -2.545547087e-01 -2.545547087e-01 4.88 -2.486822313e-01 -2.486822313e-01 4.90 -2.427839792e-01 -2.427839792e-01 4.92 -2.368609863e-01 -2.368609863e-01 4.94 -2.309151136e-01 -2.309151136e-01 4.96 -2.249545643e-01 -2.249545643e-01 4.98 -2.189739078e-01 -2.189739078e-01 5.00 -2.129763474e-01 -2.129763474e-01 5.02 -2.069655540e-01 -2.069655540e-01 5.04 -2.009456958e-01 -2.009456958e-01 5.06 -1.949214290e-01 -1.949214290e-01 5.08 -1.888978803e-01 -1.888978803e-01 5.10 -1.828806220e-01 -1.828806220e-01 5.12 -1.768756405e-01 -1.768756405e-01 5.14 -1.708892985e-01 -1.708892985e-01 5.16 -1.649282918e-01 -1.649282918e-01 5.18 -1.589996015e-01 -1.589996015e-01 5.20 -1.531104479e-01 -1.531104479e-01 5.22 -1.473450796e-01 -1.473450796e-01 5.24 -1.416400908e-01 -1.416400908e-01 5.26 -1.359843567e-01 -1.359843567e-01 5.28 -1.303870311e-01 -1.303870311e-01 5.30 -1.248570515e-01 -1.248570515e-01 5.32 -1.194030925e-01 -1.194030925e-01 5.34 -1.140335192e-01 -1.140335192e-01 5.36 -1.087563438e-01 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-1.818795391e-02 -1.818795391e-02 5.90 -1.655731286e-02 -1.655731286e-02 5.92 -1.503819861e-02 -1.503819861e-02 5.94 -1.362586578e-02 -1.362586578e-02 5.96 -1.231549754e-02 -1.231549754e-02 5.98 -1.110223691e-02 -1.110223691e-02 6.00 -9.981216260e-03 -9.981216260e-03