* FEFF8 input file generated 2025-06-06 15:54:28 * 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 <- absorber * 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 * 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 13 Al 3 1 H ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Al 0.00000 * Al_5 -1.31645 0.99085 -0.39856 1 O 1.69519 * O_37 1.36370 -0.10970 -1.03536 1 O 1.71572 * O_49 -0.54835 -1.61109 0.53512 1 O 1.78400 * O_41 0.49852 0.68364 1.62738 1 O 1.83419 * O_46 -0.25297 0.62041 2.24834 3 H 2.34605 * H_21 -0.06324 -2.15830 1.20697 3 H 2.47367 * H_22 1.74686 -1.80296 -1.75844 3 H 3.06501 * H_25 0.23820 2.83085 1.18795 3 H 3.07923 * H_24 1.86508 0.86814 -2.34617 2 Al 3.12037 * Al_11 -1.72944 2.62152 -0.17336 2 Al 3.14538 * Al_3 -1.90628 -2.56002 -0.19854 2 Al 3.19797 * Al_1 1.97173 0.96768 2.64536 2 Al 3.43832 * Al_12 -2.27938 -1.98056 -1.73385 1 O 3.48202 * O_34 -0.27215 3.42102 0.60079 1 O 3.48402 * O_44 -3.53781 0.65467 1.23103 3 H 3.80265 * H_32 3.36441 0.10641 1.83247 1 O 3.83256 * O_60 0.73006 1.17154 -3.60691 1 O 3.86204 * O_48 2.97859 2.53358 -0.83952 3 H 3.99948 * H_28 3.81588 0.65467 1.15852 3 H 4.04125 * H_32 2.74475 2.36982 -1.80198 1 O 4.04929 * O_56 2.25256 -2.44835 -2.32024 1 O 4.05610 * O_53 -2.03289 -1.40355 3.36786 1 O 4.17673 * O_35 -1.60916 0.03623 3.87169 3 H 4.19293 * H_18 -3.15182 -2.60269 0.98044 1 O 4.20348 * O_63 -0.97602 -4.07688 -0.45551 1 O 4.21676 * O_40 0.52579 -3.76613 1.97119 1 O 4.28320 * O_47 2.24513 2.62578 2.62403 1 O 4.33830 * O_54 1.64596 -0.02764 4.01843 1 O 4.34254 * O_51 -3.22953 2.84697 0.62605 1 O 4.35053 * O_61 -2.00266 3.45041 -1.80556 1 O 4.37904 * O_36 2.06084 -1.31268 3.64296 3 H 4.38650 * H_26 -3.38397 -1.56076 2.31672 2 Al 4.38799 * Al_16 -3.98928 0.10641 1.90498 1 O 4.42206 * O_60 -0.74028 -4.14646 -1.42116 3 H 4.44532 * H_20 -1.08298 0.83126 4.23846 1 O 4.45291 * O_39 3.27014 0.00130 -3.10186 1 O 4.50726 * O_59 -1.21195 3.80953 -2.26389 3 H 4.59419 * H_19 2.59550 -2.16468 3.25983 1 O 4.69563 * O_55 0.44261 -4.68743 0.51910 2 Al 4.73681 * Al_8 -0.26905 -1.53350 -4.52551 1 O 4.78584 * O_43 -3.55487 -1.67721 -2.76220 2 Al 4.80415 * Al_14 3.96972 -1.56076 2.24422 2 Al 4.81987 * Al_16 0.13598 2.50860 -4.17600 3 H 4.87345 * H_23 0.33063 0.03511 -4.87899 2 Al 4.89030 * Al_7 4.20187 -2.60269 0.90793 1 O 5.02534 * O_63 1.78887 -4.66754 -0.52479 1 O 5.02607 * O_52 3.79882 -1.67721 -2.83471 2 Al 5.02789 * Al_14 1.77070 -4.19777 -2.14782 2 Al 5.03684 * Al_9 4.12416 2.84697 0.55354 1 O 5.04186 * O_61 -4.08355 0.00130 -3.02936 1 O 5.08453 * O_59 -3.55666 0.65605 -3.57428 3 H 5.08485 * H_31 -4.37510 2.53358 -0.76701 3 H 5.11360 * H_28 0.41597 5.10014 0.44602 2 Al 5.13648 * Al_8 0.33063 0.03511 5.18182 2 Al 5.19248 * Al_7 1.84521 -3.81400 3.09171 2 Al 5.24501 * Al_10 -2.33699 3.38541 3.33522 1 O 5.29587 * O_33 3.79703 0.65605 -3.64678 3 H 5.30536 * H_31 0.22810 -4.55868 -2.87032 1 O 5.39187 * O_45 1.76224 5.12003 -0.59788 1 O 5.44772 * O_52 -4.60894 2.36982 -1.72947 1 O 5.46347 * O_56 3.68261 3.45623 2.14161 2 Al 5.48577 * Al_13 -3.67108 3.45623 2.21412 2 Al 5.50679 * Al_13 -3.46530 3.21648 -2.82833 2 Al 5.50940 * Al_15 -1.57369 -2.30523 4.77834 2 Al 5.53382 * Al_4 -1.86978 2.40746 4.65091 2 Al 5.56084 * Al_2 3.59661 -3.98046 1.53176 3 H 5.57906 * H_30 -3.06943 2.22371 -4.15778 1 O 5.62614 * O_64 -0.41217 3.20028 -4.69575 1 O 5.69752 * O_42 -3.75708 -3.98046 1.60426 3 H 5.70380 * H_30 5.07431 -1.98056 -1.80635 1 O 5.73883 * O_34 -0.26905 -1.53350 5.53530 1 O 5.75009 * O_43 3.88839 3.21648 -2.90083 2 Al 5.82067 * Al_15 -1.00265 5.71069 -0.52860 1 O 5.82209 * O_40 -3.17046 -2.30716 -4.38425 1 O 5.88188 * O_62 -0.76692 5.64111 -1.49425 3 H 5.88584 * H_20 -1.57369 -2.30523 -5.28247 2 Al 5.97453 * Al_4 -1.08298 0.83126 -5.82235 1 O 5.98027 * O_39 0.20147 5.22889 -2.94340 1 O 6.00379 * O_45 -5.48861 0.86814 -2.27367 2 Al 6.00400 * Al_11 5.44741 -2.56002 -0.27104 2 Al 6.02507 * Al_1 3.22206 -4.59586 2.23601 1 O 6.04180 * O_58 -5.98999 -0.10970 -0.96286 1 O 6.06787 * O_49 -5.10113 -2.44835 -2.24773 1 O 6.08837 * O_53 -5.38196 0.96768 2.71786 2 Al 6.10645 * Al_12 -5.60683 -1.80296 -1.68594 3 H 6.12614 * H_25 6.03724 0.99085 -0.47107 1 O 6.13612 * O_37 -4.75819 -2.16468 3.33234 1 O 6.19925 * O_55 -1.86978 2.40746 -5.40990 2 Al 6.20958 * Al_2 5.62425 2.62152 -0.24586 2 Al 6.21007 * Al_3 -0.41217 3.20028 5.36506 1 O 6.26064 * O_42 1.74406 5.58980 -2.22091 2 Al 6.26259 * Al_9 1.64596 -0.02764 -6.04238 1 O 6.26262 * O_51 -1.25551 -4.08260 4.65122 1 O 6.31488 * O_38 0.49915 6.02144 1.89811 1 O 6.33322 * O_47 -5.10856 2.62578 2.69654 1 O 6.34535 * O_54 -1.60916 0.03623 -6.18912 3 H 6.39499 * H_18 0.13598 2.50860 5.88481 3 H 6.39863 * H_23 -0.24552 -6.36655 0.67388 1 O 6.40682 * O_44 5.32080 -1.40355 3.29535 1 O 6.41407 * O_35 4.28426 2.22371 -4.23029 1 O 6.41835 * O_64 3.46442 -2.26028 4.93413 3 H 6.43869 * H_29 -1.73140 -4.71253 4.04182 3 H 6.44531 * H_17 3.19542 5.19171 2.16293 1 O 6.46860 * O_58 -1.18532 -5.97804 -2.19081 3 H 6.47623 * H_19 3.03142 4.75889 -3.25999 1 O 6.51644 * O_57 4.18323 -2.30716 -4.45676 1 O 6.53338 * O_62 3.46442 -2.26028 -5.12668 3 H 6.58741 * H_29 -4.13163 -4.59586 2.30852 1 O 6.59709 * O_58 -5.29285 -1.31268 3.71547 3 H 6.59864 * H_26 0.73006 1.17154 6.45390 1 O 6.59987 * O_48 5.35103 3.45041 -1.87807 1 O 6.63822 * O_36 1.61483 -4.46483 4.68234 1 O 6.66833 * O_50 -1.75804 5.07504 3.96874 3 H 6.67814 * H_17 0.14321 -4.87516 -4.57363 2 Al 6.68624 * Al_6 3.05806 -5.02869 -3.18691 1 O 6.69296 * O_57 -3.88927 -2.26028 5.00663 3 H 6.73065 * H_29 0.11657 4.91241 -4.64671 2 Al 6.76293 * Al_6 -3.88927 -2.26028 -5.05418 3 H 6.76609 * H_29 -1.97602 -6.33716 -1.73248 1 O 6.86045 * O_36 2.06084 -1.31268 -6.41785 3 H 6.86724 * H_26 5.01670 3.38541 3.26272 1 O 6.87558 * O_33 5.74453 0.03623 3.79919 3 H 6.88729 * H_18 -1.25551 -4.08260 -5.40959 1 O 6.89257 * O_38 -3.17046 -2.30716 5.67656 1 O 6.89914 * O_62 1.81857 5.97357 3.01863 2 Al 6.93562 * Al_10 2.75708 -4.87581 -4.14141 3 H 6.96608 * H_27 3.56997 5.80711 1.45868 3 H 6.97101 * H_30 6.80534 -1.61109 0.46261 1 O 7.00872 * O_41 -3.06943 2.22371 5.90303 1 O 7.01513 * O_64 -4.15827 5.19171 2.23544 1 O 7.01728 * O_58 -5.70773 -0.02764 4.09093 1 O 7.02244 * O_51 2.73044 4.91176 -4.21449 3 H 7.02443 * H_27 0.26484 -6.95673 1.26103 3 H 7.07505 * H_24 -6.85517 0.68364 1.69989 1 O 7.09580 * O_46 -3.78372 5.80711 1.53118 3 H 7.09814 * H_30 -2.03289 -1.40355 -6.69295 1 O 7.13430 * O_35 1.61483 -4.46483 -5.37847 1 O 7.17428 * O_50 -4.32227 4.75889 -3.18748 1 O 7.17559 * O_57 1.58819 5.32274 4.60925 1 O 7.21798 * O_50 -5.56482 -4.66754 -0.45229 1 O 7.27720 * O_52 -5.58300 -4.19777 -2.07532 2 Al 7.28684 * Al_9 -4.29563 -5.02869 -3.11440 1 O 7.31024 * O_57 0.11657 4.91241 5.41410 2 Al 7.31149 * Al_6 0.14321 -4.87516 5.48718 2 Al 7.34145 * Al_6 -7.35369 0.00000 0.07251 2 Al 7.35405 * Al_5 7.35369 0.00000 -0.07251 2 Al 7.35405 * Al_5 4.18323 -2.30716 5.60405 1 O 7.36395 * O_62 -1.70280 -7.16605 -0.10027 2 Al 7.36626 * Al_3 -5.50848 -3.81400 3.16422 2 Al 7.40961 * Al_10 -1.28214 5.70497 4.57814 1 O 7.42630 * O_38 -3.55666 0.65605 6.48653 3 H 7.42666 * H_31 7.10072 0.62041 2.17584 3 H 7.45248 * H_21 3.79703 0.65605 6.41403 3 H 7.48249 * H_31 -1.93291 7.22755 -0.27162 2 Al 7.48648 * Al_1 5.48391 2.40746 4.57841 2 Al 7.53863 * Al_2 4.28426 2.22371 5.83052 1 O 7.56933 * O_64 6.27071 0.83126 4.16595 1 O 7.57416 * O_39 6.37767 -4.07688 -0.52802 1 O 7.58779 * O_40 2.59550 -2.16468 -6.80098 1 O 7.59446 * O_55 6.14174 3.80953 -2.33639 3 H 7.59554 * H_19 -6.62363 1.17154 -3.53441 1 O 7.59849 * O_48 -5.59145 5.12003 -0.52537 1 O 7.59968 * O_52 -2.31035 -6.40217 3.40831 1 O 7.61196 * O_33 -3.64445 -6.33134 2.28720 2 Al 7.65501 * Al_13 3.70924 -6.33134 2.21469 2 Al 7.66480 * Al_13 -3.20290 -6.94060 0.69913 1 O 7.67588 * O_61 7.29045 -2.15830 1.13447 3 H 7.68738 * H_22 3.27014 0.00130 6.95895 1 O 7.68900 * O_59 -0.08988 7.62927 1.13389 3 H 7.71360 * H_22 1.97173 0.96768 -7.41545 2 Al 7.73389 * Al_12 -7.11549 2.83085 1.26045 3 H 7.76097 * H_24 1.58819 5.32274 -5.45156 1 O 7.78289 * O_50 5.78000 -2.30523 4.70584 2 Al 7.80176 * Al_4 -7.41693 -2.15830 1.27948 3 H 7.82983 * H_22 -1.73140 -4.71253 -6.01899 3 H 7.83798 * H_17 -4.59661 -4.87581 -4.06890 3 H 7.83954 * H_27 -0.25297 0.62041 -7.81247 3 H 7.84114 * H_21 7.08154 3.42102 0.52829 1 O 7.88230 * O_44 -2.33699 3.38541 -6.72559 1 O 7.88391 * O_33 3.00523 -7.25399 -0.76644 3 H 7.88918 * H_28 -3.17845 7.18488 0.90736 1 O 7.90875 * O_63 -3.43866 -6.57109 -2.75524 2 Al 7.91170 * Al_15 -4.62325 4.91176 -4.14198 3 H 7.91554 * H_27 6.61341 -4.14646 -1.49367 3 H 7.94741 * H_20 -7.60666 0.62041 2.32085 3 H 7.97700 * H_21 2.27176 -7.16180 2.69711 1 O 7.98290 * O_54 1.86508 0.86814 7.71464 2 Al 7.98422 * Al_11 * END