* FEFF8 input file generated 2025-12-14 09:02:42 * larixite 2025.5.1 * pymatgetn 2025.6.14 TITLE Formula: Rb16Al15.99984Si32.00016O96 TITLE SpaceGroup: I4_1/a TITLE Mineral Name: leucite TITLE CIF Source: AmMin Crystal Structure DB, id=1852 TITLE Publication: American Mineralogist 82 [16:29] (1997) TITLE Authors: Palmer D C, Dove M T, Ibberson R M, Powell B M TITLE Cell Parameter lengths (Ang): a=13.2918, b=13.2918, c=13.74118 TITLE Cell Parameter angles (deg): alpha=90.0, beta=90.0, gamma=90.0 TITLE Cell Volume (Ang^3): 2427.681 TITLE Crystal Density (gr/cm^3): 2.896 * * crystallographic sites: * To change the absorber site, re-run using `absorber_site` * with the corresponding site index (counting from 1) * site X Y Z Wyckoff species * 1 0.36540 0.36360 0.12210 16f Rb <- absorber * 2 0.06430 0.39260 0.16560 16f Al:0.333, Si:0.667 * 3 0.16840 0.60600 0.12830 16f Al:0.333, Si:0.667 * 4 0.39110 0.64470 0.08640 16f Al:0.333, Si:0.667 * 5 0.13240 0.30540 0.10990 16f O * 6 0.10390 0.50150 0.12650 16f O * 7 0.13980 0.67290 0.22600 16f O * 8 0.13170 0.67610 0.03380 16f O * 9 0.28990 0.58080 0.12370 16f O * 10 0.48220 0.61740 0.16380 16f O * * edge energy = eV EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 ** Exchange: energy-dependent exchange correlation potential ** ixc = 0 means to use Hedin-Lundqvist, 1 to use Dirac-Hara ** vr = added (real) energy shift ** vi = added imaginary energy shift (broadening) * ixc vr vi EXCHANGE 0 0.0 0.0 RPATH 7.00 EXAFS 20 NLEG 6 * POLARIZATION 0 0 0 ** SCF: self-consisent field for atomic potentials ** r_scf = radius for self-consistent pots (2 shells is a good choice) ** l_scf = 0 for a solid, 1 for a molecule ** n_scf = max number of iterations to run. 0 for non-SCF, usually 10 is sufficient ** ca = convergence factor (between 0 and 1). 1 is unstable, 0.2 is typical, lower values are more stable. ** r_scf [ l_scf n_scf ca ] *SCF 5.0 ** LDOS: local density of electronic states ** emin, emax = energy range for DOS calculation, relative to Ethreshold ** eimag = imaginary energy for broadening *LDOS -30 20 0.1 ** XANES: calculate XANES ** kmax = upper limit of XANES calculation ** delta_k = step in k [Ang^-1] to use ** delta_e = step in energy [eV] to use. ** kmax [ delta_k delta_e ] * XANES 4.0 ** FMS: full multiple scattering ** r_fms = radius for full multiple scattering ** l_fms = 0 for a solid, 1 for a molecule ** r_fms l_fms * FMS 4.0 0 POTENTIALS ** l_scf - max l (ang momentum number) for SCF calculation, -1 for 'auto' ** l_fms - max l (ang momentum number) for FMS calculation, -1 for 'auto' ** stoichiometry = number of atoms with this ipot in unit cell (use 0.01 for ipot 0) ** ipot z tag l_scf l_fms stoichiometry 0 37 Rb -1 -1 0.01 1 8 O -1 -1 2 14 Si -1 -1 3 13 Al -1 -1 4 37 Rb -1 -1 ATOMS * x y z ipot tag distance site_info index 0.00000 0.00000 0.00000 0 Rb 0.00000 * Rb_1 0 -1.00353 2.88698 0.02199 1 O 3.05650 * O_9 1 2.77134 0.24058 1.29305 1 O 3.06760 * O_8 2 0.02658 -1.27335 -2.86229 1 O 3.13286 * O_10 3 2.81387 0.34825 -1.34801 1 O 3.13947 * O_7 4 -3.09699 -0.77358 -0.16764 1 O 3.19654 * O_5 5 -1.51394 -2.89097 0.01924 1 O 3.26344 * O_6 6 1.05271 0.24989 3.26765 1 O 3.44212 * O_5 7 0.80681 -3.26048 1.29305 1 O 3.59912 * O_8 8 -0.45990 1.28266 -3.41331 1 O 3.67524 * O_9 9 0.76428 -3.36814 -1.34801 1 O 3.70751 * O_7 10 -0.12494 -3.74829 -0.00550 2 Si 3.75037 * (Al:0.3 11 1.55248 3.37346 0.57301 1 O 3.75749 * O_10 12 3.70310 0.72839 -0.00550 2 Si 3.77406 * (Al:0.3 13 0.34160 3.73632 -0.49056 3 Al 3.78384 * (Al:0.3 14 -2.96141 -2.36461 -0.51804 2 Si 3.82488 * (Al:0.3 15 -1.55381 -0.12893 3.49576 1 O 3.82770 * O_6 16 0.76428 3.27776 -2.00759 1 O 3.91896 * O_7 17 -3.47581 1.83294 0.06046 1 O 3.92996 * O_6 18 0.38945 -0.06247 -3.92586 3 Al 3.94562 * (Al:0.3 19 2.64374 0.38546 2.91725 3 Al 3.95579 * (Al:0.3 20 -4.00216 0.38546 0.59774 2 Si 4.06487 * (Al:0.3 21 -0.10633 -0.65529 4.03304 2 Si 4.08731 * (Al:0.3 22 0.34160 -2.90958 -2.86504 3 Al 4.09765 * (Al:0.3 23 -2.61848 3.22193 0.08520 2 Si 4.15266 * (Al:0.3 24 0.02924 -2.24631 3.68264 1 O 4.31377 * O_5 25 3.23655 -0.11032 -2.86504 3 Al 4.32387 * (Al:0.3 26 2.02567 0.25254 -3.92860 1 O 4.42731 * O_10 27 -0.12494 2.89761 -3.35010 2 Si 4.43113 * (Al:0.3 28 -3.87456 0.24058 2.22195 1 O 4.47294 * O_8 29 -3.10629 -2.49221 -2.14225 1 O 4.52210 * O_8 30 0.93441 -3.40536 2.91725 2 Si 4.58039 * (Al:0.3 31 -2.94280 0.72839 3.52049 2 Si 4.64591 * (Al:0.3 32 4.03805 2.34334 0.05771 1 O 4.66909 * O_9 33 3.57815 -3.01990 0.00000 4 Rb 4.68220 * Rb_1 34 0.27913 3.34688 3.43529 4 Rb 4.80424 * Rb_1 35 -3.34688 0.27913 -3.43529 4 Rb 4.80424 * Rb_1 36 3.55157 -1.74654 -2.86229 1 O 4.88434 * O_10 37 3.18870 3.68847 0.57026 2 Si 4.90896 * (Al:0.3 38 -2.60785 2.34334 3.45728 1 O 4.92392 * O_9 39 3.17009 1.83294 3.45453 1 O 5.03418 * O_6 40 5.09209 -0.12893 0.01924 1 O 5.09376 * O_6 41 -1.00353 -3.75892 -3.37758 1 O 5.15215 * O_9 42 3.54891 -0.77358 3.68264 1 O 5.17252 * O_5 43 -4.12046 -3.26978 0.24734 1 O 5.26601 * O_5 44 2.52544 -3.26978 3.26765 1 O 5.26753 * O_5 45 -1.51394 3.75493 -3.37483 1 O 5.27077 * O_6 46 -2.99863 4.11115 1.42771 1 O 5.28505 * O_7 47 -3.10629 4.15369 -1.21335 1 O 5.32676 * O_8 48 1.55248 -3.27244 -3.92860 1 O 5.34350 * O_10 49 -0.45990 -5.36324 0.05771 1 O 5.38323 * O_9 50 0.02658 5.37255 -0.49331 1 O 5.39521 * O_10 51 -0.06912 -0.48515 -5.44288 1 O 5.46490 * O_7 52 -2.61848 -3.42397 -3.44079 3 Al 5.51535 * (Al:0.3 53 -3.06775 -3.01990 3.51499 4 Rb 5.55752 * Rb_1 54 -5.59319 0.24989 0.24734 1 O 5.60423 * O_5 55 0.03855 -0.52768 5.65724 1 O 5.68193 * O_8 56 4.58168 0.73902 -3.37758 1 O 5.73986 * O_9 57 0.80681 3.38542 -4.64864 1 O 5.80706 * O_8 58 -3.45720 3.68847 2.94473 2 Si 5.85051 * (Al:0.3 59 3.18870 -2.95743 -3.92586 3 Al 5.85888 * (Al:0.3 60 3.64727 4.11115 2.08729 1 O 5.87885 * O_7 61 -2.96141 4.28129 -2.83755 2 Si 5.92884 * (Al:0.3 62 3.68449 -2.36461 4.03304 2 Si 5.95250 * (Al:0.3 63 0.40806 -4.85284 3.45453 1 O 5.97079 * O_6 64 3.55157 4.89936 -0.49331 1 O 6.07130 * O_10 65 3.57815 3.62600 -3.35560 4 Rb 6.10009 * Rb_1 66 -2.99863 -2.53475 -4.78330 1 O 6.18843 * O_7 67 4.02742 3.22193 3.42980 2 Si 6.19390 * (Al:0.3 68 -3.83203 0.34825 4.86300 1 O 6.20117 * O_7 69 -4.12046 3.37612 -3.60294 1 O 6.43098 * O_5 70 -0.06912 6.16075 2.08729 1 O 6.50510 * O_7 71 6.53957 -0.65529 -0.51804 3 Al 6.59270 * (Al:0.3 72 0.38945 6.58343 0.57026 3 Al 6.61955 * (Al:0.3 73 -5.71149 -3.40536 0.59774 2 Si 6.67644 * (Al:0.3 74 2.02567 -6.39336 0.57301 1 O 6.73102 * O_10 75 0.38945 -6.70837 0.57026 2 Si 6.74382 * (Al:0.3 76 -5.09342 3.37346 2.94199 1 O 6.78074 * O_10 77 -6.75223 -0.65529 -0.51804 2 Si 6.80371 * (Al:0.3 78 -0.44926 0.40407 -6.78539 3 Al 6.81225 * (Al:0.3 79 4.03805 -4.30256 -3.41331 1 O 6.81678 * O_9 80 5.13196 -2.89097 3.49576 1 O 6.84946 * O_6 81 -3.47581 -4.81296 -3.41606 1 O 6.84947 * O_6 82 -6.60735 -0.52768 -2.14225 1 O 6.96598 * O_8 83 -0.44926 0.40407 6.95579 2 Si 6.98198 * (Al:0.3 84 -6.61666 -2.24631 -0.16764 1 O 6.98958 * O_5 85 * END