# 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 = KNaRb2 # 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 nan nan 1.22 nan nan 1.24 nan nan 1.26 nan nan 1.28 1.128860866e+03 1.128860866e+03 1.30 1.064289582e+03 1.064289582e+03 1.32 1.003889204e+03 1.003889204e+03 1.34 9.473480210e+02 9.473480210e+02 1.36 8.943799016e+02 8.943799016e+02 1.38 8.447212469e+02 8.447212469e+02 1.40 7.981323751e+02 7.981323751e+02 1.42 7.543974703e+02 7.543974703e+02 1.44 7.133134389e+02 7.133134389e+02 1.46 6.746965963e+02 6.746965963e+02 1.48 6.383790726e+02 6.383790726e+02 1.50 6.042058779e+02 6.042058779e+02 1.52 5.720330356e+02 5.720330356e+02 1.54 5.417291126e+02 5.417291126e+02 1.56 5.131711453e+02 5.131711453e+02 1.58 4.862473576e+02 4.862473576e+02 1.60 4.608539941e+02 4.608539941e+02 1.62 4.368932918e+02 4.368932918e+02 1.64 4.142721027e+02 4.142721027e+02 1.66 3.929090215e+02 3.929090215e+02 1.68 3.727250650e+02 3.727250650e+02 1.70 3.536466199e+02 3.536466199e+02 1.72 3.356058386e+02 3.356058386e+02 1.74 3.185403260e+02 3.185403260e+02 1.76 3.023899766e+02 3.023899766e+02 1.78 2.870999626e+02 2.870999626e+02 1.80 2.726208387e+02 2.726208387e+02 1.82 2.589052323e+02 2.589052323e+02 1.84 2.459083200e+02 2.459083200e+02 1.86 2.335897019e+02 2.335897019e+02 1.88 2.219111395e+02 2.219111395e+02 1.90 2.108367724e+02 2.108367724e+02 1.92 2.003325221e+02 2.003325221e+02 1.94 1.903675762e+02 1.903675762e+02 1.96 1.809126040e+02 1.809126040e+02 1.98 1.719401395e+02 1.719401395e+02 2.00 1.634242912e+02 1.634242912e+02 2.02 1.553400491e+02 1.553400491e+02 2.04 1.476639024e+02 1.476639024e+02 2.06 1.403751891e+02 1.403751891e+02 2.08 1.334530542e+02 1.334530542e+02 2.10 1.268778372e+02 1.268778372e+02 2.12 1.206300607e+02 1.206300607e+02 2.14 1.146929256e+02 1.146929256e+02 2.16 1.090505827e+02 1.090505827e+02 2.18 1.036871738e+02 1.036871738e+02 2.20 9.858796812e+01 9.858796812e+01 2.22 9.373894691e+01 9.373894691e+01 2.24 8.912689707e+01 8.912689707e+01 2.26 8.473916145e+01 8.473916145e+01 2.28 8.056425643e+01 8.056425643e+01 2.30 7.659090506e+01 7.659090506e+01 2.32 7.280846842e+01 7.280846842e+01 2.34 6.920780810e+01 6.920780810e+01 2.36 6.577962618e+01 6.577962618e+01 2.38 6.251519248e+01 6.251519248e+01 2.40 5.940618393e+01 5.940618393e+01 2.42 5.644465741e+01 5.644465741e+01 2.44 5.362393283e+01 5.362393283e+01 2.46 5.093716807e+01 5.093716807e+01 2.48 4.837793837e+01 4.837793837e+01 2.50 4.594013111e+01 4.594013111e+01 2.52 4.361804613e+01 4.361804613e+01 2.54 4.140646065e+01 4.140646065e+01 2.56 3.930029303e+01 3.930029303e+01 2.58 3.729473435e+01 3.729473435e+01 2.60 3.538499483e+01 3.538499483e+01 2.62 3.356679201e+01 3.356679201e+01 2.64 3.183602514e+01 3.183602514e+01 2.66 3.018907842e+01 3.018907842e+01 2.68 2.862212953e+01 2.862212953e+01 2.70 2.713152425e+01 2.713152425e+01 2.72 2.571376259e+01 2.571376259e+01 2.74 2.436546585e+01 2.436546585e+01 2.76 2.308309482e+01 2.308309482e+01 2.78 2.186399138e+01 2.186399138e+01 2.80 2.070514382e+01 2.070514382e+01 2.82 1.960363555e+01 1.960363555e+01 2.84 1.855667012e+01 1.855667012e+01 2.86 1.756127689e+01 1.756127689e+01 2.88 1.661512072e+01 1.661512072e+01 2.90 1.571607038e+01 1.571607038e+01 2.92 1.486172594e+01 1.486172594e+01 2.94 1.404979726e+01 1.404979726e+01 2.96 1.327810071e+01 1.327810071e+01 2.98 1.254455634e+01 1.254455634e+01 3.00 1.184718525e+01 1.184718525e+01 3.02 1.118410719e+01 1.118410719e+01 3.04 1.055353822e+01 1.055353822e+01 3.06 9.953773952e+00 9.953773952e+00 3.08 9.383210394e+00 9.383210394e+00 3.10 8.840368051e+00 8.840368051e+00 3.12 8.323821860e+00 8.323821860e+00 3.14 7.832230576e+00 7.832230576e+00 3.16 7.364333507e+00 7.364333507e+00 3.18 6.918908433e+00 6.918908433e+00 3.20 6.494846174e+00 6.494846174e+00 3.22 6.091164638e+00 6.091164638e+00 3.24 5.706883374e+00 5.706883374e+00 3.26 5.341083870e+00 5.341083870e+00 3.28 4.992905085e+00 4.992905085e+00 3.30 4.661538999e+00 4.661538999e+00 3.32 4.346226212e+00 4.346226212e+00 3.34 4.046251669e+00 4.046251669e+00 3.36 3.760940558e+00 3.760940558e+00 3.38 3.489643971e+00 3.489643971e+00 3.40 3.231686372e+00 3.231686372e+00 3.42 2.986593665e+00 2.986593665e+00 3.44 2.753811875e+00 2.753811875e+00 3.46 2.532811496e+00 2.532811496e+00 3.48 2.323085089e+00 2.323085089e+00 3.50 2.124145215e+00 2.124145215e+00 3.52 1.935522698e+00 1.935522698e+00 3.54 1.756765212e+00 1.756765212e+00 3.56 1.587436140e+00 1.587436140e+00 3.58 1.427113712e+00 1.427113712e+00 3.60 1.275386214e+00 1.275386214e+00 3.62 1.131581838e+00 1.131581838e+00 3.64 9.956680349e-01 9.956680349e-01 3.66 8.672657695e-01 8.672657695e-01 3.68 7.459204867e-01 7.459204867e-01 3.70 6.313837868e-01 6.313837868e-01 3.72 5.233309953e-01 5.233309953e-01 3.74 4.214379687e-01 4.214379687e-01 3.76 3.253019268e-01 3.253019268e-01 3.78 2.345588815e-01 2.345588815e-01 3.80 1.491519207e-01 1.491519207e-01 3.82 6.880393127e-02 6.880393127e-02 3.84 -6.746692584e-03 -6.746692584e-03 3.86 -7.774665490e-02 -7.774665490e-02 3.88 -1.444283857e-01 -1.444283857e-01 3.90 -2.070106896e-01 -2.070106896e-01 3.92 -2.656994124e-01 -2.656994124e-01 3.94 -3.206881210e-01 -3.206881210e-01 3.96 -3.721701119e-01 -3.721701119e-01 3.98 -4.203515931e-01 -4.203515931e-01 4.00 -4.653354481e-01 -4.653354481e-01 4.02 -5.072748437e-01 -5.072748437e-01 4.04 -5.463138492e-01 -5.463138492e-01 4.06 -5.825881139e-01 -5.825881139e-01 4.08 -6.162255193e-01 -6.162255193e-01 4.10 -6.473468019e-01 -6.473468019e-01 4.12 -6.760661424e-01 -6.760661424e-01 4.14 -7.024917183e-01 -7.024917183e-01 4.16 -7.267262180e-01 -7.267262180e-01 4.18 -7.488673137e-01 -7.488673137e-01 4.20 -7.690080941e-01 -7.690080941e-01 4.22 -7.872374551e-01 -7.872374551e-01 4.24 -8.036404514e-01 -8.036404514e-01 4.26 -8.182986075e-01 -8.182986075e-01 4.28 -8.312901926e-01 -8.312901926e-01 4.30 -8.426904605e-01 -8.426904605e-01 4.32 -8.525786036e-01 -8.525786036e-01 4.34 -8.610663974e-01 -8.610663974e-01 4.36 -8.681614363e-01 -8.681614363e-01 4.38 -8.739304373e-01 -8.739304373e-01 4.40 -8.784376502e-01 -8.784376502e-01 4.42 -8.817449643e-01 -8.817449643e-01 4.44 -8.839120078e-01 -8.839120078e-01 4.46 -8.849962334e-01 -8.849962334e-01 4.48 -8.850529940e-01 -8.850529940e-01 4.50 -8.842300607e-01 -8.842300607e-01 4.52 -8.824988659e-01 -8.824988659e-01 4.54 -8.798719067e-01 -8.798719067e-01 4.56 -8.764003515e-01 -8.764003515e-01 4.58 -8.721330520e-01 -8.721330520e-01 4.60 -8.671166441e-01 -8.671166441e-01 4.62 -8.613956446e-01 -8.613956446e-01 4.64 -8.550125456e-01 -8.550125456e-01 4.66 -8.480079049e-01 -8.480079049e-01 4.68 -8.404204350e-01 -8.404204350e-01 4.70 -8.322870883e-01 -8.322870883e-01 4.72 -8.236431404e-01 -8.236431404e-01 4.74 -8.145222712e-01 -8.145222712e-01 4.76 -8.049566434e-01 -8.049566434e-01 4.78 -7.949769792e-01 -7.949769792e-01 4.80 -7.846126340e-01 -7.846126340e-01 4.82 -7.738916688e-01 -7.738916688e-01 4.84 -7.628409197e-01 -7.628409197e-01 4.86 -7.514860653e-01 -7.514860653e-01 4.88 -7.398516915e-01 -7.398516915e-01 4.90 -7.279613545e-01 -7.279613545e-01 4.92 -7.158376399e-01 -7.158376399e-01 4.94 -7.035022207e-01 -7.035022207e-01 4.96 -6.909759113e-01 -6.909759113e-01 4.98 -6.782787194e-01 -6.782787194e-01 5.00 -6.654298950e-01 -6.654298950e-01 5.02 -6.524479755e-01 -6.524479755e-01 5.04 -6.393508293e-01 -6.393508293e-01 5.06 -6.261556948e-01 -6.261556948e-01 5.08 -6.128792175e-01 -6.128792175e-01 5.10 -5.995374836e-01 -5.995374836e-01 5.12 -5.861460500e-01 -5.861460500e-01 5.14 -5.727199726e-01 -5.727199726e-01 5.16 -5.592738302e-01 -5.592738302e-01 5.18 -5.458217468e-01 -5.458217468e-01 5.20 -5.323774103e-01 -5.323774103e-01 5.22 -5.189540888e-01 -5.189540888e-01 5.24 -5.055646449e-01 -5.055646449e-01 5.26 -4.922215469e-01 -4.922215469e-01 5.28 -4.789368784e-01 -4.789368784e-01 5.30 -4.657223455e-01 -4.657223455e-01 5.32 -4.525892824e-01 -4.525892824e-01 5.34 -4.395486552e-01 -4.395486552e-01 5.36 -4.266110645e-01 -4.266110645e-01 5.38 -4.137867460e-01 -4.137867460e-01 5.40 -4.010855708e-01 -4.010855708e-01 5.42 -3.885170444e-01 -3.885170444e-01 5.44 -3.760903044e-01 -3.760903044e-01 5.46 -3.638141184e-01 -3.638141184e-01 5.48 -3.516968808e-01 -3.516968808e-01 5.50 -3.397466091e-01 -3.397466091e-01 5.52 -3.279709408e-01 -3.279709408e-01 5.54 -3.163771290e-01 -3.163771290e-01 5.56 -3.049720390e-01 -3.049720390e-01 5.58 -2.937621440e-01 -2.937621440e-01 5.60 -2.827535219e-01 -2.827535219e-01 5.62 -2.719518518e-01 -2.719518518e-01 5.64 -2.613624105e-01 -2.613624105e-01 5.66 -2.509900700e-01 -2.509900700e-01 5.68 -2.408392953e-01 -2.408392953e-01 5.70 -2.309141421e-01 -2.309141421e-01 5.72 -2.212182556e-01 -2.212182556e-01 5.74 -2.117548701e-01 -2.117548701e-01 5.76 -2.025268080e-01 -2.025268080e-01 5.78 -1.935364810e-01 -1.935364810e-01 5.80 -1.847858909e-01 -1.847858909e-01 5.82 -1.762766316e-01 -1.762766316e-01 5.84 -1.680098915e-01 -1.680098915e-01 5.86 -1.600067122e-01 -1.600067122e-01 5.88 -1.522667191e-01 -1.522667191e-01 5.90 -1.447646655e-01 -1.447646655e-01 5.92 -1.375008133e-01 -1.375008133e-01 5.94 -1.304749824e-01 -1.304749824e-01 5.96 -1.236865636e-01 -1.236865636e-01 5.98 -1.171345309e-01 -1.171345309e-01 6.00 -1.108174561e-01 -1.108174561e-01