* FEFF8 input file generated 2025-06-06 15:53:43 * 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 <- absorber * 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 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_15 0.39587 -0.99277 -1.32946 1 O 1.70580 * O_64 -1.14365 -0.84667 1.09886 1 O 1.79785 * O_56 1.46264 0.23393 1.02276 1 O 1.80002 * O_36 -0.85697 1.54240 -0.35916 1 O 1.80067 * O_57 -0.90981 -0.68290 2.06131 2 H 2.35438 * H_28 2.25334 0.59305 0.56444 2 H 2.39747 * H_19 -1.15795 1.69527 -1.31366 2 H 2.43731 * H_27 -0.09136 -2.56043 -0.74595 2 H 2.66844 * H_31 1.59552 -0.80902 -2.58157 3 Al 3.14081 * Al_2 -2.02331 -2.34835 0.55466 3 Al 3.14900 * Al_11 1.73586 -0.59496 2.65497 3 Al 3.22739 * Al_3 -2.14434 2.37332 0.67993 3 Al 3.27003 * Al_9 -0.61826 -3.21519 -0.20103 1 O 3.28026 * O_59 0.23576 -0.36951 3.45437 1 O 3.48207 * O_61 3.05313 -0.01620 -1.86742 1 O 3.57898 * O_42 -2.12616 1.90355 2.30296 1 O 3.66710 * O_52 -3.15834 -2.04494 -0.70608 1 O 3.82824 * O_48 2.69838 2.42463 1.33408 2 H 3.86521 * H_20 3.60128 -0.70788 -1.34768 2 H 3.90980 * H_23 2.14885 -2.22563 2.42976 1 O 3.93379 * O_37 -3.75241 -0.70788 -1.27517 2 H 4.02588 * H_23 -2.30020 2.10626 -2.55072 1 O 4.02908 * O_50 1.12831 0.16892 -3.89726 1 O 4.06082 * O_33 1.70726 1.85856 -3.26375 2 H 4.12565 * H_17 3.66676 2.01241 -0.11507 1 O 4.18428 * O_45 2.46264 2.49420 2.29973 1 O 4.19219 * O_40 -3.68693 2.01241 -0.04257 1 O 4.20060 * O_45 2.18315 2.48849 -2.65435 1 O 4.24315 * O_38 3.58187 1.69593 -1.81838 3 Al 4.36033 * Al_6 -1.66247 4.12274 0.50751 1 O 4.47419 * O_53 -3.77182 1.69593 -1.74588 3 Al 4.48898 * Al_6 2.38231 -2.38523 -2.99402 1 O 4.50876 * O_39 0.26820 4.26393 -1.62901 1 O 4.57238 * O_62 -2.52469 -3.32619 1.86547 1 O 4.57357 * O_49 -4.30056 -0.01620 -1.79491 1 O 4.66013 * O_42 3.19314 0.20454 3.42912 1 O 4.69008 * O_44 4.19535 -2.04494 -0.77859 1 O 4.73170 * O_48 -0.07251 -2.56181 4.05935 2 H 4.80067 * H_32 1.15928 4.59052 1.02140 1 O 4.84356 * O_34 -1.64327 -0.59071 -4.53594 1 O 4.86046 * O_54 -0.08957 -4.89370 0.06612 3 Al 4.89496 * Al_14 -0.11621 4.89387 -0.00696 3 Al 4.89526 * Al_14 -0.45061 4.31081 -2.29893 2 H 4.90624 * H_29 1.85614 -3.18025 -3.36079 2 H 4.98540 * H_18 1.53238 4.01106 2.55671 3 Al 4.99736 * Al_1 -0.20579 0.23975 -5.01837 3 Al 5.02830 * Al_13 -2.24244 -3.24413 -3.14155 1 O 5.04205 * O_51 -0.20579 0.23975 5.04244 3 Al 5.05233 * Al_13 -0.31842 2.59063 4.35951 2 H 5.08115 * H_30 -3.55776 -3.18137 -1.97815 3 Al 5.16642 * Al_7 -5.10035 0.59305 0.63694 2 H 5.17406 * H_19 -3.47242 1.88366 3.34685 3 Al 5.17758 * Al_8 1.86497 4.26585 -2.52722 3 Al 5.29740 * Al_4 -2.16817 4.76813 1.06931 2 H 5.34598 * H_25 3.79593 -3.18137 -2.05066 3 Al 5.36054 * Al_7 -2.06982 2.75708 -4.14135 3 Al 5.38855 * Al_10 -1.91667 -2.24881 -4.51462 3 Al 5.39561 * Al_12 3.88127 1.88366 3.27435 3 Al 5.41606 * Al_8 -0.69297 1.97523 -4.99705 1 O 5.41777 * O_58 -4.65531 2.42463 1.40659 2 H 5.43408 * H_20 -4.16055 0.20454 3.50163 1 O 5.44182 * O_44 1.18591 -5.19705 1.09448 1 O 5.44184 * O_34 0.28684 3.96840 3.73568 1 O 5.45763 * O_63 3.70350 -0.38564 4.01627 2 H 5.47677 * H_24 -0.69297 1.97523 5.06376 1 O 5.47936 * O_58 -3.65019 -0.38564 4.08878 2 H 5.49461 * H_24 3.46530 -3.21648 2.82833 3 Al 5.50940 * Al_5 -2.14154 -5.01944 1.14239 2 H 5.57548 * H_25 -0.52399 -3.11007 4.73330 1 O 5.68782 * O_60 0.29483 -5.52365 -1.55593 1 O 5.74617 * O_62 5.20935 2.37332 0.60742 3 Al 5.75665 * Al_9 -1.64327 -0.59071 5.52487 1 O 5.79426 * O_54 -3.88839 -3.21648 2.90083 3 Al 5.82067 * Al_5 5.33038 -2.34835 0.48215 3 Al 5.84467 * Al_11 -1.63584 -5.66484 0.58060 1 O 5.92481 * O_53 -0.42397 -5.47676 -2.22585 2 H 5.92698 * H_29 3.19625 -4.74998 -1.69719 1 O 5.97150 * O_43 -4.89105 2.49420 2.37224 1 O 5.98088 * O_40 5.22753 1.90355 2.23045 1 O 5.99379 * O_52 -5.89105 0.23393 1.09527 1 O 5.99657 * O_36 -1.82755 -4.52916 -3.51702 2 H 6.01853 * H_26 5.05349 2.10626 -2.62323 1 O 6.07087 * O_50 -1.31953 4.40641 -3.97323 1 O 6.07817 * O_55 4.82900 -3.32619 1.79296 1 O 6.13168 * O_49 -5.20484 -2.22563 2.50227 1 O 6.18912 * O_37 -0.52399 -3.11007 -5.32751 1 O 6.19108 * O_60 1.43241 -4.62004 -3.86462 1 O 6.19127 * O_35 -3.38988 -2.53285 4.52821 1 O 6.19768 * O_46 3.16961 5.03759 -1.77027 1 O 6.20947 * O_43 -4.97138 -2.38523 -2.92152 1 O 6.24013 * O_39 1.12831 0.16892 6.16355 1 O 6.26825 * O_33 -0.31842 2.59063 -5.70130 2 H 6.27037 * H_30 -5.61783 -0.59496 2.72748 3 Al 6.27321 * Al_3 -1.91667 -2.24881 5.54619 3 Al 6.28418 * Al_12 -5.17054 2.48849 -2.58184 1 O 6.29229 * O_38 1.89160 -5.52172 -2.45414 3 Al 6.33169 * Al_4 -5.75817 -0.80902 -2.50906 3 Al 6.33297 * Al_2 6.21004 -0.84667 1.02635 1 O 6.35097 * O_56 3.21233 -2.59607 -4.98414 2 H 6.47304 * H_21 3.96381 -2.53285 4.45571 1 O 6.47923 * O_46 -3.38924 2.80496 4.79894 1 O 6.51035 * O_47 -4.15744 -4.74998 -1.62468 1 O 6.51815 * O_43 -0.07251 -2.56181 -6.00146 2 H 6.52577 * H_32 1.55902 -5.77651 2.62979 3 Al 6.53562 * Al_1 3.21233 -2.59607 5.07667 2 H 6.54456 * H_21 2.91694 -4.82757 3.36344 1 O 6.56710 * O_41 6.19574 1.69527 -1.38616 2 H 6.57134 * H_27 -0.64489 6.57238 -0.27411 1 O 6.60963 * O_59 2.89031 4.96000 3.29036 1 O 6.61679 * O_41 0.23576 -0.36951 -6.60644 1 O 6.62096 * O_61 -1.85419 5.25841 -3.59010 2 H 6.63157 * H_26 1.40577 5.16753 -3.93771 1 O 6.64719 * O_35 6.49672 1.54240 -0.43166 1 O 6.69124 * O_57 -5.64643 1.85856 -3.19124 2 H 6.74688 * H_17 -4.18408 5.03759 -1.69776 1 O 6.76507 * O_43 -1.29289 -5.38116 -3.90015 1 O 6.77050 * O_55 3.96445 2.80496 4.72644 1 O 6.77671 * O_47 6.44388 -0.68290 1.98880 2 H 6.77830 * H_28 3.37541 4.41279 3.96222 2 H 6.82388 * H_22 -2.06982 2.75708 5.91946 3 Al 6.85023 * Al_10 5.11125 -3.24413 -3.21406 1 O 6.85416 * O_51 0.08132 -4.77724 -4.91576 3 Al 6.85517 * Al_16 -3.38924 2.80496 -5.26187 1 O 6.85872 * O_47 -4.14136 -2.59607 -4.91163 2 H 6.92926 * H_21 0.31348 -5.81918 3.80876 1 O 6.96188 * O_63 -3.38988 -2.53285 -5.53260 1 O 6.96536 * O_46 -3.65019 -0.38564 -5.97203 2 H 7.00983 * H_24 0.08132 -4.77724 5.14505 3 Al 7.02141 * Al_16 5.69122 4.12274 0.43501 1 O 7.04103 * O_53 0.05469 5.01033 -4.98884 3 Al 7.07071 * Al_16 3.70350 -0.38564 -6.04454 2 H 7.09937 * H_24 -4.14136 -2.59607 5.14918 2 H 7.09961 * H_21 5.18552 4.76813 0.99680 2 H 7.11465 * H_25 0.05469 5.01033 5.07197 3 Al 7.12960 * Al_16 -6.95782 -0.99277 -1.25695 1 O 7.13980 * O_64 -5.49755 -3.18025 -3.28829 2 H 7.15191 * H_18 -2.55133 6.46138 1.79239 1 O 7.17436 * O_49 -3.97828 4.41279 4.03472 2 H 7.18181 * H_22 3.96445 2.80496 -5.33437 1 O 7.21389 * O_47 1.70726 1.85856 6.79706 2 H 7.25045 * H_17 -0.11800 7.22714 -0.81903 2 H 7.27436 * H_31 5.28387 2.75708 -4.21385 3 Al 7.29913 * Al_10 -6.22538 0.16892 -3.82475 1 O 7.30840 * O_33 5.21215 -5.01944 1.06988 2 H 7.31478 * H_25 3.96381 -2.53285 -5.60510 1 O 7.31740 * O_46 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_15 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_15 5.71042 -0.59071 -4.60845 1 O 7.36177 * O_54 3.19314 0.20454 -6.63169 1 O 7.36324 * O_44 -5.48872 4.26585 -2.45472 3 Al 7.37219 * Al_4 -4.43675 -4.82757 3.43595 1 O 7.40243 * O_41 5.43702 -2.24881 -4.58713 3 Al 7.46057 * Al_12 6.73543 -3.21519 -0.27354 1 O 7.46849 * O_59 -4.46338 4.96000 3.36287 1 O 7.47210 * O_41 0.28684 3.96840 -6.32513 1 O 7.47246 * O_63 3.40205 -5.37478 4.03530 2 H 7.53299 * H_22 -5.82131 4.01106 2.62921 3 Al 7.54248 * Al_1 1.73586 -0.59496 -7.40584 3 Al 7.62979 * Al_3 -1.31953 4.40641 6.08758 1 O 7.62996 * O_55 -2.26907 6.54344 -3.21463 1 O 7.63539 * O_51 1.85614 -3.18025 6.70002 2 H 7.64523 * H_18 1.82950 6.60732 -3.43387 2 H 7.66781 * H_18 1.59552 -0.80902 7.47924 3 Al 7.69020 * Al_2 -2.04995 7.43922 0.48158 3 Al 7.73151 * Al_11 7.26233 -2.56043 -0.81846 2 H 7.74384 * H_31 -2.11770 -7.41425 0.75301 3 Al 7.74744 * Al_9 -4.16055 0.20454 -6.55918 1 O 7.77013 * O_44 -6.19441 4.59052 1.09390 1 O 7.78719 * O_34 -3.47242 1.88366 -6.71396 3 Al 7.78994 * Al_8 -3.58440 6.60620 -2.05124 3 Al 7.79085 * Al_7 2.38231 -2.38523 7.06678 1 O 7.82970 * O_39 -3.95164 -5.37478 4.10780 2 H 7.83440 * H_22 1.43241 -4.62004 6.19619 1 O 7.86061 * O_35 3.76929 6.60620 -2.12374 3 Al 7.89682 * Al_7 -7.44505 -2.56043 -0.67345 2 H 7.90178 * H_31 3.43866 6.57109 2.75524 3 Al 7.91170 * Al_5 5.71042 -0.59071 5.45236 1 O 7.91745 * O_54 7.74956 -0.99277 -1.40197 1 O 7.93768 * O_64 -7.11793 -0.36951 3.52688 1 O 7.95238 * O_61 -2.24244 -3.24413 6.91926 1 O 7.96423 * O_51 2.72501 -7.36294 1.40716 2 H 7.97613 * H_20 5.52614 -4.52916 -3.58952 2 H 7.99601 * H_26 * END