* FEFF8 input file generated 2025-06-06 13:52:04 * larixite 2025.5.0 * pymatgetn 2025.1.9 TITLE Formula: AlHO2 TITLE SpaceGroup: P1 * * 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 0.09678 0.06433 0.98095 1a Al * 2 0.10358 0.57186 0.46670 1a Al * 3 0.12274 0.59373 0.98749 1a Al * 4 0.14210 0.09036 0.47615 1a Al * 5 0.35695 0.32589 0.00446 1a Al * 6 0.37462 0.82779 0.54637 1a Al * 7 0.40192 0.32948 0.51986 1a Al * 8 0.41540 0.84697 0.05300 1a Al * 9 0.59619 0.89700 0.78959 1a Al * 10 0.60646 0.93621 0.31073 1a Al * 11 0.61090 0.41459 0.77374 1a Al * 12 0.62544 0.42476 0.27005 1a Al * 13 0.85901 0.67901 0.22351 1a Al * 14 0.87292 0.15453 0.72518 1a Al * 15 0.88691 0.65452 0.72234 1a Al * 16 0.89620 0.16642 0.23026 1a Al <- absorber * 17 0.11976 0.84441 0.40099 1a H * 18 0.13814 0.32959 0.38774 1a H * 19 0.19355 0.71511 0.78109 1a H * 20 0.25475 0.90224 0.85939 1a H * 21 0.32278 0.38928 0.22815 1a H * 22 0.34755 0.10537 0.12276 1a H * 23 0.37637 0.58219 0.59139 1a H * 24 0.39039 0.61512 0.12488 1a H * 25 0.59383 0.14168 0.83005 1a H * 26 0.63671 0.19177 0.36760 1a H * 27 0.73007 0.82772 0.59190 1a H * 28 0.76293 0.58474 0.92582 1a H * 29 0.82723 0.09495 0.49660 1a H * 30 0.84457 0.91920 0.15727 1a H * 31 0.87354 0.39292 0.64620 1a H * 32 0.87610 0.39278 0.12384 1a H * 33 0.04040 0.67178 0.33620 1a O * 34 0.04625 0.12353 0.82842 1a O * 35 0.07999 0.18249 0.33618 1a O * 36 0.08589 0.67842 0.82561 1a O * 37 0.17830 0.42712 0.96430 1a O * 38 0.18471 0.90877 0.46250 1a O * 39 0.20999 0.41082 0.42530 1a O * 40 0.22272 0.90935 0.95519 1a O * 41 0.28179 0.16128 0.05591 1a O * 42 0.30209 0.65286 0.53971 1a O * 43 0.31980 0.16921 0.55324 1a O * 44 0.32121 0.67541 0.06646 1a O * 45 0.38628 0.86013 0.71599 1a O * 46 0.42499 0.39574 0.16721 1a O * 47 0.42706 0.94110 0.19810 1a O * 48 0.45666 0.44558 0.64754 1a O * 49 0.54235 0.31468 0.90281 1a O * 50 0.57489 0.86971 0.46812 1a O * 51 0.58077 0.32306 0.40547 1a O * 52 0.59848 0.84900 0.95058 1a O * 53 0.66236 0.07574 0.77423 1a O * 54 0.66323 0.59416 0.26944 1a O * 55 0.70910 0.10472 0.32941 1a O * 56 0.73107 0.56801 0.82981 1a O * 57 0.77094 0.81210 0.68695 1a O * 58 0.79340 0.85633 0.22645 1a O * 59 0.80164 0.32602 0.69936 1a O * 60 0.81450 0.33676 0.18998 1a O * 61 0.91883 0.61676 0.06564 1a O * 62 0.92496 0.09016 0.56386 1a O * 63 0.92738 0.05997 0.09689 1a O * 64 0.94037 0.55309 0.58985 1a 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 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 RPATH 8.00 EXAFS 20 NLEG 6 * POLARIZATION 0 0 0 * r_scf [ l_scf n_scf ca ] *SCF 5.0 * emin emax eimag *LDOS -30 20 0.1 POTENTIALS * ipot z tag 0 13 Al 1 8 O 2 1 H 3 13 Al ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Al 0.00000 * Al_16 0.23215 -1.04193 -1.33629 1 O 1.71032 * O_63 1.35109 0.15721 1.05114 1 O 1.71902 * O_35 -1.37422 -0.60392 1.01561 1 O 1.81236 * O_55 -0.60531 1.66717 -0.41175 1 O 1.82082 * O_60 -1.90888 0.24808 1.39874 2 H 2.37946 * H_26 -0.15384 2.21543 -1.08570 2 H 2.47195 * H_32 -0.37311 -2.41970 -0.71246 2 H 2.54986 * H_30 -0.50529 -0.69952 2.68991 2 H 2.82494 * H_29 1.77482 1.59699 1.55497 2 H 2.84926 * H_18 1.47769 -0.99927 -2.51526 3 Al 3.08361 * Al_1 -0.74766 -3.03510 -0.00821 1 O 3.12585 * O_58 1.81028 -0.74448 2.46162 3 Al 3.14499 * Al_4 -2.12451 -2.25325 0.84750 3 Al 3.21075 * Al_10 -1.99799 2.52844 0.40114 3 Al 3.24744 * Al_12 -2.32376 1.53312 1.77421 1 O 3.30123 * O_51 2.83562 -0.05033 -1.78161 1 O 3.34924 * O_41 0.21351 -0.74640 3.35983 1 O 3.44836 * O_62 3.32073 -0.59754 -1.10975 2 H 3.55188 * H_22 3.13101 2.18117 -0.06838 2 H 3.81646 * H_21 2.30099 2.39202 1.92174 1 O 3.83528 * O_39 1.65257 -3.15177 1.72510 2 H 3.95482 * H_17 2.12846 -2.52184 2.33449 1 O 4.04226 * O_38 -3.44393 -2.20537 -0.27302 1 O 4.09864 * O_47 -3.47120 2.24440 -0.61684 1 O 4.17936 * O_46 -4.03296 -0.59754 -1.03724 2 H 4.20687 * H_22 1.10459 -0.41981 -4.05057 1 O 4.21942 * O_34 2.06752 2.55161 -2.71529 1 O 4.26124 * O_37 3.38397 1.56076 -2.31672 3 Al 4.38799 * Al_5 -2.60601 1.45105 -3.27958 1 O 4.43312 * O_49 2.40795 -2.51612 -2.77224 1 O 4.45134 * O_40 -2.35489 -2.90407 2.43812 1 O 4.46358 * O_50 3.11493 0.02726 3.21857 1 O 4.47914 * O_43 3.90976 -2.20537 -0.34553 1 O 4.50214 * O_47 3.88249 2.24440 -0.68934 1 O 4.53721 * O_46 -1.72459 4.18653 0.37982 1 O 4.54374 * O_54 -2.22286 -0.24220 -4.00266 2 H 4.58487 * H_25 -2.18085 -3.10678 -2.76901 1 O 4.69847 * O_52 0.15444 4.40773 -1.69068 1 O 4.72338 * O_61 -0.17269 2.21681 4.16981 2 H 4.72561 * H_31 -4.22268 2.18117 0.00413 2 H 4.75274 * H_21 -0.26048 -4.77058 -0.02952 3 Al 4.77778 * Al_13 -3.96972 1.56076 -2.24422 3 Al 4.81987 * Al_5 -4.51807 -0.05033 -1.70910 1 O 4.83079 * O_41 1.51419 3.96822 2.33419 3 Al 4.84644 * Al_2 -3.63909 1.59587 2.93761 3 Al 4.94159 * Al_7 3.71460 1.59587 2.86510 3 Al 4.95519 * Al_7 -1.71716 -0.88759 -4.56445 1 O 4.95688 * O_53 -0.17090 -0.11645 4.98189 3 Al 4.98618 * Al_14 -0.69958 1.56206 4.71473 1 O 5.01579 * O_59 -3.52711 -3.12667 -1.72512 3 Al 5.01922 * Al_8 -0.28711 5.01699 -0.10261 3 Al 5.02625 * Al_13 1.07362 -4.84141 1.09158 1 O 5.07774 * O_33 -0.17090 -0.11645 -5.07892 3 Al 5.08313 * Al_14 -1.21264 -3.31506 3.67518 2 H 5.09579 * H_27 1.65453 4.18228 -2.49008 3 Al 5.14096 * Al_3 1.04698 4.94616 1.01850 1 O 5.15733 * O_33 -0.99113 4.09434 -3.08374 2 H 5.22067 * H_28 0.31454 3.78447 3.58630 1 O 5.22329 * O_64 2.64369 -2.58570 -3.73789 2 H 5.25802 * H_20 3.82658 -3.12667 -1.79762 3 Al 5.25835 * Al_8 -4.23877 0.02726 3.29108 1 O 5.36648 * O_43 5.02993 1.53312 1.70170 1 O 5.52688 * O_51 -2.19902 -2.63701 -4.39204 3 Al 5.57490 * Al_9 -2.10464 2.42889 -4.59039 3 Al 5.60363 * Al_11 5.44481 0.24808 1.32624 2 H 5.60950 * H_26 -0.69958 1.56206 -5.34608 1 O 5.61338 * O_59 0.18107 -5.37984 -1.61760 1 O 5.62068 * O_61 5.22918 -2.25325 0.77499 3 Al 5.74648 * Al_10 -1.22497 3.93057 -4.04619 1 O 5.77249 * O_56 3.52718 -3.31440 3.17046 3 Al 5.78602 * Al_6 3.62217 4.39160 -1.12878 2 H 5.80349 * H_24 -1.71716 -0.88759 5.49636 1 O 5.82635 * O_53 -0.91166 -3.46793 4.62969 1 O 5.85591 * O_57 -3.73152 4.39160 -1.05627 2 H 5.85885 * H_24 -1.69796 -5.60104 0.45290 1 O 5.87025 * O_54 5.35570 2.52844 0.32863 3 Al 5.93165 * Al_12 -5.05270 2.39202 1.99424 1 O 5.93536 * O_39 3.13845 -4.80579 -1.64285 1 O 5.97030 * O_44 -3.23966 2.73230 4.20968 1 O 5.97347 * O_48 4.74768 1.45105 -3.35209 1 O 5.99020 * O_49 -3.82651 -3.31440 3.24297 3 Al 6.01201 * Al_6 -5.57887 1.59699 1.62748 2 H 6.02685 * H_18 5.97947 -0.60392 0.94311 1 O 6.08344 * O_55 -6.00261 0.15721 1.12364 1 O 6.10889 * O_35 3.11182 4.98178 -1.71593 1 O 6.11931 * O_44 1.10459 -0.41981 6.01024 1 O 6.12530 * O_34 -5.54341 -0.74448 2.53413 3 Al 6.14048 * Al_4 -4.94574 -2.51612 -2.69973 1 O 6.17088 * O_40 4.99880 -2.90407 2.36561 1 O 6.24642 * O_50 -5.22523 -2.52184 2.40700 1 O 6.28143 * O_38 -0.17269 2.21681 -5.89100 2 H 6.29666 * H_31 1.68117 -5.60529 -2.41700 3 Al 6.33147 * Al_3 -2.10464 2.42889 5.47042 3 Al 6.34464 * Al_11 2.97180 4.76104 3.04834 1 O 6.38682 * O_42 1.40795 -4.77640 -4.04921 1 O 6.41813 * O_36 -5.28617 2.55161 -2.64278 1 O 6.43728 * O_37 -5.87600 -0.99927 -2.44276 3 Al 6.44150 * Al_1 4.11403 2.73230 4.13717 1 O 6.44258 * O_48 3.51996 4.06936 3.56808 2 H 6.45608 * H_23 -2.22286 -0.24220 6.05815 2 H 6.45763 * H_25 1.54083 -5.81935 2.40727 3 Al 6.48336 * Al_2 -4.71000 -2.58570 -3.66538 2 H 6.50423 * H_20 -0.91166 -3.46793 -5.43112 1 O 6.50805 * O_57 -0.96449 -5.69323 -3.01066 2 H 6.51208 * H_28 5.13083 -0.24220 -4.07517 2 H 6.55675 * H_25 -4.21524 -4.80579 -1.57034 1 O 6.58254 * O_44 3.64881 -5.39597 -1.05569 2 H 6.59885 * H_24 -3.70488 -5.39597 -0.98319 2 H 6.61886 * H_24 -2.19902 -2.63701 5.66877 3 Al 6.62755 * Al_9 2.99844 -5.02653 3.12142 1 O 6.63324 * O_42 1.38131 5.01117 -4.12229 1 O 6.63423 * O_36 5.17285 -3.10678 -2.84152 1 O 6.66968 * O_52 -3.83373 4.06936 3.64059 2 H 6.67166 * H_23 2.19865 -4.41728 -4.50753 2 H 6.68313 * H_19 0.21351 -0.74640 -6.70098 1 O 6.74580 * O_62 -4.24187 4.98178 -1.64342 1 O 6.74629 * O_44 -5.70112 -3.15177 1.79760 2 H 6.75780 * H_17 3.61208 -2.99792 4.87377 1 O 6.76670 * O_45 -0.77430 6.75247 -0.08129 1 O 6.79720 * O_58 -0.08132 4.77724 4.91576 3 Al 6.85517 * Al_15 -3.74161 -2.99792 4.94628 1 O 6.88860 * O_45 6.74838 1.66717 -0.48425 1 O 6.96811 * O_60 3.61208 -2.99792 -5.18704 1 O 6.99571 * O_45 -3.74161 -2.99792 -5.11453 1 O 7.01040 * O_45 -0.08132 4.77724 -5.14505 3 Al 7.02141 * Al_15 5.62910 4.18653 0.30731 1 O 7.02198 * O_54 1.62593 6.63580 1.65202 2 H 7.02898 * H_17 0.34118 -6.00310 3.65938 1 O 7.03880 * O_64 -0.05469 -5.01033 4.98884 3 Al 7.07071 * Al_15 -0.05469 -5.01033 -5.07197 3 Al 7.12960 * Al_15 -1.19834 -5.85700 -3.97311 1 O 7.17816 * O_56 -4.38189 4.76104 3.12085 1 O 7.18388 * O_42 -3.23966 2.73230 -5.85113 1 O 7.22472 * O_48 6.60603 -3.03510 -0.08071 1 O 7.27035 * O_58 -1.22497 3.93057 6.01462 1 O 7.28873 * O_56 -1.21264 -3.31506 -6.38563 2 H 7.29632 * H_27 -7.12154 -1.04193 -1.26378 1 O 7.30747 * O_63 5.15467 -2.63701 -4.46455 3 Al 7.31140 * Al_9 2.64369 -2.58570 6.32292 2 H 7.32491 * H_20 5.63653 -0.88759 -4.63696 1 O 7.35253 * O_53 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_16 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_16 6.84840 -0.69952 2.61740 2 H 7.36483 * H_29 -4.35525 -5.02653 3.19393 1 O 7.37804 * O_42 2.17202 5.37029 -4.58061 2 H 7.38510 * H_19 -2.60601 1.45105 6.78123 1 O 7.40823 * O_49 -6.24910 -0.41981 -3.97806 1 O 7.41974 * O_34 -0.39975 7.36787 -0.78554 2 H 7.42040 * H_30 -0.50529 -0.69952 -7.37090 2 H 7.42124 * H_29 2.19865 -4.41728 5.55328 2 H 7.42869 * H_19 5.24906 2.42889 -4.66290 3 Al 7.42931 * Al_11 6.98058 -2.41970 -0.78497 2 H 7.42964 * H_30 -5.83950 3.96822 2.40670 3 Al 7.45913 * Al_2 -5.69916 4.18228 -2.41757 3 Al 7.47105 * Al_3 0.31454 3.78447 -6.47451 1 O 7.50603 * O_64 -1.23928 6.47251 3.60210 2 H 7.51029 * H_27 3.11493 0.02726 -6.84224 1 O 7.51796 * O_43 -1.97136 -7.25913 0.47422 3 Al 7.53699 * Al_12 -2.20748 6.68079 -2.84209 1 O 7.58837 * O_52 7.19985 2.21543 -1.15820 2 H 7.62151 * H_32 -0.12720 -7.57214 -1.01262 2 H 7.64061 * H_32 3.54659 -5.71821 3.64116 2 H 7.65078 * H_23 -2.38153 6.88350 2.36504 1 O 7.65818 * O_50 4.11403 2.73230 -5.92364 1 O 7.71234 * O_48 1.47769 -0.99927 7.54555 3 Al 7.75354 * Al_1 -3.55375 6.66090 -1.79820 3 Al 7.76082 * Al_8 7.58584 -1.04193 -1.40879 1 O 7.78559 * O_63 1.40795 -4.77640 6.01160 1 O 7.80613 * O_36 -3.80710 -5.71821 3.71367 2 H 7.80918 * H_23 1.81028 -0.74448 -7.59919 3 Al 7.84723 * Al_4 -0.93830 6.31964 4.55660 1 O 7.84735 * O_57 6.14105 -3.31506 3.60268 2 H 7.85375 * H_27 5.63653 -0.88759 5.42385 1 O 7.87251 * O_53 -2.15115 7.53433 0.77441 3 Al 7.87358 * Al_10 5.13083 -0.24220 5.98564 2 H 7.88746 * H_25 1.38131 5.01117 5.93852 1 O 7.89214 * O_36 -7.50753 2.21543 -1.01319 2 H 7.89289 * H_32 3.79994 6.66090 -1.87070 3 Al 7.89346 * Al_8 2.10183 7.26573 2.26141 1 O 7.89446 * O_38 5.24906 2.42889 5.39791 3 Al 7.91136 * Al_11 -7.14018 -0.74640 3.43234 1 O 7.95740 * O_62 5.65573 -5.60104 0.38039 1 O 7.96892 * O_54 2.17202 5.37029 5.48020 2 H 7.97435 * H_19 2.09416 -7.23596 -2.64221 1 O 7.98285 * O_37 3.50054 6.47317 3.09738 3 Al 7.98433 * Al_6 -4.23877 0.02726 -6.76973 1 O 7.98731 * O_43 * END