# 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 = CsFId2 # 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 nan nan 1.30 nan nan 1.32 nan nan 1.34 nan nan 1.36 nan nan 1.38 nan nan 1.40 5.128611420e+05 5.128611420e+05 1.42 nan 4.294399243e+05 1.44 3.604599427e+05 3.604599427e+05 1.46 3.032722802e+05 3.032722802e+05 1.48 2.557412440e+05 2.557412440e+05 1.50 2.161389430e+05 2.161389430e+05 1.52 1.830639162e+05 1.830639162e+05 1.54 1.553758465e+05 1.553758465e+05 1.56 1.321450093e+05 1.321450093e+05 1.58 1.126107543e+05 1.126107543e+05 1.60 9.614979494e+04 9.614979494e+04 1.62 8.224963337e+04 8.224963337e+04 1.64 7.048794649e+04 7.048794649e+04 1.66 6.051604551e+04 6.051604551e+04 1.68 5.204523361e+04 5.204523361e+04 1.70 4.483599708e+04 4.483599708e+04 1.72 3.868917871e+04 3.868917871e+04 1.74 3.343877852e+04 3.343877852e+04 1.76 2.894623604e+04 2.894623604e+04 1.78 2.509562965e+04 2.509562965e+04 1.80 2.178973993e+04 2.178973993e+04 1.82 1.894683105e+04 1.894683105e+04 1.84 1.649824515e+04 1.649824515e+04 1.86 1.438601362e+04 1.438601362e+04 1.88 1.256116517e+04 1.256116517e+04 1.90 1.098224392e+04 1.098224392e+04 1.92 9.614156899e+03 9.614156899e+03 1.94 8.427068789e+03 8.427068789e+03 1.96 7.395611418e+03 7.395611418e+03 1.98 6.498138207e+03 6.498138207e+03 2.00 5.716241952e+03 5.716241952e+03 2.02 5.034166516e+03 5.034166516e+03 2.04 4.438417236e+03 4.438417236e+03 2.06 3.917426186e+03 3.917426186e+03 2.08 3.461246417e+03 3.461246417e+03 2.10 3.061353892e+03 3.061353892e+03 2.12 2.710403196e+03 2.710403196e+03 2.14 2.402045488e+03 2.402045488e+03 2.16 2.130820089e+03 2.130820089e+03 2.18 1.891998424e+03 1.891998424e+03 2.20 1.681480734e+03 1.681480734e+03 2.22 1.495721493e+03 1.495721493e+03 2.24 1.331642920e+03 1.331642920e+03 2.26 1.186569586e+03 1.186569586e+03 2.28 1.058174462e+03 1.058174462e+03 2.30 9.444305903e+02 9.444305903e+02 2.32 8.435707815e+02 8.435707815e+02 2.34 7.540460810e+02 7.540460810e+02 2.36 6.745082093e+02 6.745082093e+02 2.38 6.037879900e+02 6.037879900e+02 2.40 5.408537205e+02 5.408537205e+02 2.42 4.848002699e+02 4.848002699e+02 2.44 4.348317695e+02 4.348317695e+02 2.46 3.902529623e+02 3.902529623e+02 2.48 3.504504626e+02 3.504504626e+02 2.50 3.148848383e+02 3.148848383e+02 2.52 2.830767337e+02 2.830767337e+02 2.54 2.546102936e+02 2.546102936e+02 2.56 2.291175030e+02 2.291175030e+02 2.58 2.062715359e+02 2.062715359e+02 2.60 1.857830329e+02 1.857830329e+02 2.62 1.673963670e+02 1.673963670e+02 2.64 1.508856030e+02 1.508856030e+02 2.66 1.360495683e+02 1.360495683e+02 2.68 1.227104685e+02 1.227104685e+02 2.70 1.107106317e+02 1.107106317e+02 2.72 9.990925903e+01 9.990925903e+01 2.74 9.018014100e+01 9.018014100e+01 2.76 8.141222246e+01 8.141222246e+01 2.78 7.350713046e+01 7.350713046e+01 2.80 6.637631433e+01 6.637631433e+01 2.82 5.994074577e+01 5.994074577e+01 2.84 5.412971686e+01 5.412971686e+01 2.86 4.887972556e+01 4.887972556e+01 2.88 4.413513801e+01 4.413513801e+01 2.90 3.984501195e+01 3.984501195e+01 2.92 3.596433036e+01 3.596433036e+01 2.94 3.245258995e+01 3.245258995e+01 2.96 2.927337251e+01 2.927337251e+01 2.98 2.639400027e+01 2.639400027e+01 3.00 2.378513547e+01 2.378513547e+01 3.02 2.142043548e+01 2.142043548e+01 3.04 1.927484716e+01 1.927484716e+01 3.06 1.732819301e+01 1.732819301e+01 3.08 1.556184135e+01 1.556184135e+01 3.10 1.395852458e+01 1.395852458e+01 3.12 1.250270241e+01 1.250270241e+01 3.14 1.118039462e+01 1.118039462e+01 3.16 9.978602324e+00 9.978602324e+00 3.18 8.886194353e+00 8.886194353e+00 3.20 7.893126811e+00 7.893126811e+00 3.22 6.990295105e+00 6.990295105e+00 3.24 6.169377462e+00 6.169377462e+00 3.26 5.422868946e+00 5.422868946e+00 3.28 4.743999938e+00 4.743999938e+00 3.30 4.126668988e+00 4.126668988e+00 3.32 3.565365373e+00 3.565365373e+00 3.34 3.055086406e+00 3.055086406e+00 3.36 2.591325329e+00 2.591325329e+00 3.38 2.170003242e+00 2.170003242e+00 3.40 1.787424862e+00 1.787424862e+00 3.42 1.440238814e+00 1.440238814e+00 3.44 1.125402019e+00 1.125402019e+00 3.46 8.396701470e-01 8.396701470e-01 3.48 5.807987948e-01 5.807987948e-01 3.50 3.463036279e-01 3.463036279e-01 3.52 1.346660936e-01 1.346660936e-01 3.54 -5.601944442e-02 -5.601944442e-02 3.56 -2.275440063e-01 -2.275440063e-01 3.58 -3.815462085e-01 -3.815462085e-01 3.60 -5.195280931e-01 -5.195280931e-01 3.62 -6.428682061e-01 -6.428682061e-01 3.64 -7.528331555e-01 -7.528331555e-01 3.66 -8.505878059e-01 -8.505878059e-01 3.68 -9.373717135e-01 -9.373717135e-01 3.70 -1.014109728e+00 -1.014109728e+00 3.72 -1.081540271e+00 -1.081540271e+00 3.74 -1.140513878e+00 -1.140513878e+00 3.76 -1.191812574e+00 -1.191812574e+00 3.78 -1.236155037e+00 -1.236155037e+00 3.80 -1.274228806e+00 -1.274228806e+00 3.82 -1.306639911e+00 -1.306639911e+00 3.84 -1.333931407e+00 -1.333931407e+00 3.86 -1.356580009e+00 -1.356580009e+00 3.88 -1.375046913e+00 -1.375046913e+00 3.90 -1.389755853e+00 -1.389755853e+00 3.92 -1.401091531e+00 -1.401091531e+00 3.94 -1.409402307e+00 -1.409402307e+00 3.96 -1.415001332e+00 -1.415001332e+00 3.98 -1.418172627e+00 -1.418172627e+00 4.00 -1.419171646e+00 -1.419171646e+00 4.02 -1.418226084e+00 -1.418226084e+00 4.04 -1.415539233e+00 -1.415539233e+00 4.06 -1.411290918e+00 -1.411290918e+00 4.08 -1.405674271e+00 -1.405674271e+00 4.10 -1.398798466e+00 -1.398798466e+00 4.12 -1.390878619e+00 -1.390878619e+00 4.14 -1.381961240e+00 -1.381961240e+00 4.16 -1.372102101e+00 -1.372102101e+00 4.18 -1.361390697e+00 -1.361390697e+00 4.20 -1.349906280e+00 -1.349906280e+00 4.22 -1.337719173e+00 -1.337719173e+00 4.24 -1.324891956e+00 -1.324891956e+00 4.26 -1.311480524e+00 -1.311480524e+00 4.28 -1.297535030e+00 -1.297535030e+00 4.30 -1.283100704e+00 -1.283100704e+00 4.32 -1.268218441e+00 -1.268218441e+00 4.34 -1.252925778e+00 -1.252925778e+00 4.36 -1.237257067e+00 -1.237257067e+00 4.38 -1.221243968e+00 -1.221243968e+00 4.40 -1.204915823e+00 -1.204915823e+00 4.42 -1.188299941e+00 -1.188299941e+00 4.44 -1.171421821e+00 -1.171421821e+00 4.46 -1.154305328e+00 -1.154305328e+00 4.48 -1.136972829e+00 -1.136972829e+00 4.50 -1.119618711e+00 -1.119618711e+00 4.52 -1.102147940e+00 -1.102147940e+00 4.54 -1.084490524e+00 -1.084490524e+00 4.56 -1.066648822e+00 -1.066648822e+00 4.58 -1.048646568e+00 -1.048646568e+00 4.60 -1.030505254e+00 -1.030505254e+00 4.62 -1.012244316e+00 -1.012244316e+00 4.64 -9.938813011e-01 -9.938813011e-01 4.66 -9.754315294e-01 -9.754315294e-01 4.68 -9.569057523e-01 -9.569057523e-01 4.70 -9.383215436e-01 -9.383215436e-01 4.72 -9.196904470e-01 -9.196904470e-01 4.74 -9.010229176e-01 -9.010229176e-01 4.76 -8.823284665e-01 -8.823284665e-01 4.78 -8.636158027e-01 -8.636158027e-01 4.80 -8.448929706e-01 -8.448929706e-01 4.82 -8.261674836e-01 -8.261674836e-01 4.84 -8.074464530e-01 -8.074464530e-01 4.86 -7.887367119e-01 -7.887367119e-01 4.88 -7.700449330e-01 -7.700449330e-01 4.90 -7.513777409e-01 -7.513777409e-01 4.92 -7.327418159e-01 -7.327418159e-01 4.94 -7.141439915e-01 -7.141439915e-01 4.96 -6.955912223e-01 -6.955912223e-01 4.98 -6.770905130e-01 -6.770905130e-01 5.00 -6.586502364e-01 -6.586502364e-01 5.02 -6.402786139e-01 -6.402786139e-01 5.04 -6.219843616e-01 -6.219843616e-01 5.06 -6.037767259e-01 -6.037767259e-01 5.08 -5.856655068e-01 -5.856655068e-01 5.10 -5.676610691e-01 -5.676610691e-01 5.12 -5.497743416e-01 -5.497743416e-01 5.14 -5.320168042e-01 -5.320168042e-01 5.16 -5.144004625e-01 -5.144004625e-01 5.18 -4.969378122e-01 -4.969378122e-01 5.20 -4.796417915e-01 -4.796417915e-01 5.22 -4.625257235e-01 -4.625257235e-01 5.24 -4.456032501e-01 -4.456032501e-01 5.26 -4.288882564e-01 -4.288882564e-01 5.28 -4.123947886e-01 -4.123947886e-01 5.30 -3.961369656e-01 -3.961369656e-01 5.32 -3.801288860e-01 -3.801288860e-01 5.34 -3.643845314e-01 -3.643845314e-01 5.36 -3.489176676e-01 -3.489176676e-01 5.38 -3.337417459e-01 -3.337417459e-01 5.40 -3.188711650e-01 -3.188711650e-01 5.42 -3.043234191e-01 -3.043234191e-01 5.44 -2.901029906e-01 -2.901029906e-01 5.46 -2.762212305e-01 -2.762212305e-01 5.48 -2.626887043e-01 -2.626887043e-01 5.50 -2.495151176e-01 -2.495151176e-01 5.52 -2.367093090e-01 -2.367093090e-01 5.54 -2.242791054e-01 -2.242791054e-01 5.56 -2.122311352e-01 -2.122311352e-01 5.58 -2.005710752e-01 -2.005710752e-01 5.60 -1.893034917e-01 -1.893034917e-01 5.62 -1.784318203e-01 -1.784318203e-01 5.64 -1.679583543e-01 -1.679583543e-01 5.66 -1.578842435e-01 -1.578842435e-01 5.68 -1.482095025e-01 -1.482095025e-01 5.70 -1.389330288e-01 -1.389330288e-01 5.72 -1.300526284e-01 -1.300526284e-01 5.74 -1.215650510e-01 -1.215650510e-01 5.76 -1.134660316e-01 -1.134660316e-01 5.78 -1.057503399e-01 -1.057503399e-01 5.80 -9.841183453e-02 -9.841183453e-02 5.82 -9.144352316e-02 -9.144352316e-02 5.84 -8.483762695e-02 -8.483762695e-02 5.86 -7.858564801e-02 -7.858564801e-02 5.88 -7.267843970e-02 -7.267843970e-02 5.90 -6.710627858e-02 -6.710627858e-02 5.92 -6.185893729e-02 -6.185893729e-02 5.94 -5.692575753e-02 -5.692575753e-02 5.96 -5.229572259e-02 -5.229572259e-02 5.98 -4.795752845e-02 -4.795752845e-02 6.00 -4.389965316e-02 -4.389965316e-02