* 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 <- absorber * 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 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_14 1.27549 -0.30335 1.02835 1 O 1.66625 * O_34 -0.52869 1.67851 -0.26716 1 O 1.77997 * O_59 0.38441 -0.62995 -1.62205 1 O 1.78204 * O_62 -1.54627 -0.77114 0.51447 1 O 1.80285 * O_53 -2.05197 -0.12574 1.07627 2 H 2.32050 * H_25 -0.33440 -0.58306 -2.29198 2 H 2.38850 * H_29 -0.00179 2.33327 -0.81208 2 H 2.47055 * H_31 1.64859 -0.88281 2.56366 3 Al 3.17326 * Al_1 -1.93374 2.54535 0.48853 3 Al 3.23370 * Al_11 1.98118 -0.62802 -2.52026 3 Al 3.26668 * Al_4 -2.02813 -2.52055 0.68688 3 Al 3.30731 * Al_9 -2.43512 1.56751 1.79934 1 O 3.40948 * O_49 -0.74076 -3.35147 -0.35220 1 O 3.45038 * O_57 -1.04174 -3.19860 -1.30670 2 H 3.60884 * H_27 3.28582 0.14371 -1.76331 1 O 3.73183 * O_43 0.40305 -0.92548 3.74264 1 O 3.87638 * O_63 2.81458 -2.46925 1.34104 2 H 3.97711 * H_20 -1.73798 0.36454 -3.58314 2 H 3.99905 * H_26 0.48544 3.90093 -1.39558 1 O 4.17140 * O_64 -1.20332 -0.48746 -3.96627 1 O 4.17336 * O_55 -2.15286 1.64957 -3.20768 1 O 4.20061 * O_51 2.23842 2.66807 2.36364 1 O 4.20902 * O_37 2.57885 -2.39967 2.30669 1 O 4.21066 * O_40 1.52198 0.27366 -3.93075 1 O 4.22399 * O_35 2.29936 -2.40538 -2.64739 1 O 4.25225 * O_38 -3.06877 2.84876 -0.77221 1 O 4.25782 * O_48 -2.00995 -2.99033 2.30991 1 O 4.27991 * O_52 1.94571 1.71345 -3.42692 2 H 4.29714 * H_18 -1.05408 4.04703 1.03273 1 O 4.30767 * O_56 -2.18399 -2.78762 -2.54377 1 O 4.36020 * O_50 -3.46819 1.71233 -2.04428 3 Al 4.37487 * Al_7 -4.06787 0.14371 -1.69081 1 O 4.40761 * O_43 3.00651 0.06612 3.29732 1 O 4.46271 * O_41 -3.57072 -2.88147 -0.03561 1 O 4.58848 * O_45 0.01706 2.33189 3.99323 2 H 4.62427 * H_32 2.47188 2.50847 -3.06015 1 O 4.66553 * O_39 -0.82023 4.21080 1.99519 2 H 4.73121 * H_28 3.88550 1.71233 -2.11679 3 Al 4.74446 * Al_7 3.78297 -2.88147 -0.10812 1 O 4.75662 * O_45 3.55487 1.67721 2.76220 3 Al 4.80415 * Al_5 1.82347 -3.03532 -3.25679 2 H 4.81091 * H_17 0.08957 4.89370 -0.06612 3 Al 4.89496 * Al_15 0.11621 -4.89387 0.00696 3 Al 4.89526 * Al_15 -0.20221 -2.30325 4.36646 2 H 4.94083 * H_30 2.36955 -4.30083 0.57139 2 H 4.94352 * H_19 0.17090 0.11645 -4.98189 3 Al 4.98618 * Al_16 -0.43442 1.78362 4.66718 1 O 5.01523 * O_60 1.57884 -4.65995 1.02972 1 O 5.02675 * O_36 -3.79882 1.67721 2.83471 3 Al 5.02789 * Al_5 -1.95361 -2.13679 -4.13439 3 Al 5.04734 * Al_10 0.17090 0.11645 5.07892 3 Al 5.08313 * Al_16 1.68509 4.08468 -2.64769 3 Al 5.15115 * Al_2 -3.65561 -3.19795 -1.73892 3 Al 5.15890 * Al_6 3.69808 -3.19795 -1.81143 3 Al 5.21382 * Al_6 4.28492 2.84876 -0.84471 1 O 5.21436 * O_48 3.49162 -0.48109 3.96917 2 H 5.30822 * H_22 1.82543 4.29874 2.58885 3 Al 5.33980 * Al_3 -4.53911 -2.46925 1.41354 2 H 5.35712 * H_20 5.30172 -0.12574 1.00376 2 H 5.39737 * H_25 1.55221 5.12762 0.95664 1 O 5.44215 * O_36 4.91857 1.56751 1.72684 1 O 5.44347 * O_49 -4.34718 0.06612 3.36982 1 O 5.50073 * O_41 -1.82710 2.64489 -4.58075 3 Al 5.59616 * Al_12 -3.86207 -0.48109 4.04168 2 H 5.61090 * H_22 -3.35622 -3.01021 3.35381 3 Al 5.61904 * Al_8 0.32533 4.52419 3.38825 1 O 5.66166 * O_61 -0.43442 1.78362 -5.39363 1 O 5.69748 * O_60 -3.66284 4.18581 -1.34130 2 H 5.72158 * H_23 3.69085 4.18581 -1.41380 2 H 5.75693 * H_23 -0.57677 -2.91865 -4.99009 1 O 5.80966 * O_58 -4.77484 -2.39967 2.37919 1 O 5.84962 * O_40 5.80742 -0.77114 0.44196 1 O 5.87505 * O_53 -0.57677 -2.91865 5.07072 1 O 5.87906 * O_58 5.32556 -2.52055 0.61438 3 Al 5.92387 * Al_9 -1.02744 -5.74054 1.10581 1 O 5.93568 * O_56 -5.37251 -0.62802 -2.44776 3 Al 5.93716 * Al_4 3.99747 -3.01021 3.28130 3 Al 5.98399 * Al_8 2.34292 5.48674 0.49831 2 H 5.98681 * H_19 -0.79360 -5.57677 2.06827 2 H 6.00066 * H_28 5.41995 2.54535 0.41603 3 Al 6.00231 * Al_11 -3.30030 2.36085 4.46209 1 O 6.03124 * O_46 0.51208 -5.88664 -1.32250 1 O 6.05506 * O_64 3.14270 4.87749 -1.93354 1 O 6.11597 * O_42 3.16933 -4.91008 -1.86046 1 O 6.13309 * O_42 -0.20221 -2.30325 -5.69435 2 H 6.14584 * H_30 -5.05433 -2.40538 -2.57489 1 O 6.16134 * O_38 -3.27303 -2.08892 4.80590 1 O 6.17843 * O_47 -6.07820 -0.30335 1.10086 1 O 6.18454 * O_34 -1.20332 -0.48746 6.09454 1 O 6.23129 * O_55 1.24451 -4.72495 -3.89030 1 O 6.24567 * O_33 -4.88181 2.50847 -2.98764 1 O 6.24904 * O_39 -5.11527 2.66807 2.43614 1 O 6.26254 * O_37 0.35197 -5.26338 3.46133 1 O 6.30935 * O_61 1.52198 0.27366 6.13006 1 O 6.32210 * O_35 -5.70510 -0.88281 2.63617 3 Al 6.34641 * Al_1 -1.82710 2.64489 5.48006 3 Al 6.35333 * Al_12 5.20083 1.64957 -3.28018 1 O 6.36626 * O_51 1.85206 -5.48884 2.66193 3 Al 6.37521 * Al_3 0.40305 -0.92548 -6.31817 1 O 6.39830 * O_63 4.05339 2.36085 4.38958 1 O 6.42433 * O_46 3.30190 2.29762 5.01055 2 H 6.42551 * H_21 5.16970 -2.78762 -2.61627 1 O 6.42973 * O_50 3.30190 2.29762 -5.05026 2 H 6.45653 * H_21 1.71173 -5.70290 -2.57461 3 Al 6.48704 * Al_2 -1.55369 4.30299 -4.60207 1 O 6.48912 * O_54 -0.76740 6.43610 -0.42528 1 O 6.49562 * O_57 0.01706 2.33189 -6.06758 2 H 6.50027 * H_32 5.34374 -2.99033 2.23741 1 O 6.51948 * O_52 -3.27303 -2.08892 -5.25491 1 O 6.53379 * O_47 1.21788 5.06262 -3.96338 1 O 6.54383 * O_33 4.08066 -2.08892 4.73339 1 O 6.58941 * O_47 -5.40798 1.71345 -3.35441 2 H 6.59046 * H_18 -1.95361 -2.13679 5.92642 3 Al 6.59583 * Al_10 -4.98414 -4.30083 0.64390 2 H 6.61463 * H_19 3.30935 -4.68934 3.43608 1 O 6.68942 * O_44 -4.18436 -4.91008 -1.78796 1 O 6.69436 * O_42 -4.21099 4.87749 -1.86104 1 O 6.70715 * O_42 5.61571 0.36454 -3.65565 2 H 6.71065 * H_26 -1.73798 0.36454 6.47767 2 H 6.71667 * H_26 -3.63620 -5.60176 -1.26821 2 H 6.79780 * H_23 -1.06838 6.58897 -1.37978 2 H 6.81614 * H_27 -4.05179 2.29762 -4.97776 2 H 6.81719 * H_21 -0.08958 -4.65413 -5.01141 3 Al 6.83982 * Al_13 3.71749 -5.60176 -1.34072 2 H 6.85543 * H_23 -0.08958 -4.65413 5.04940 3 Al 6.86770 * Al_13 -4.05179 2.29762 5.08305 2 H 6.89445 * H_21 -3.30030 2.36085 -5.59872 1 O 6.91457 * O_46 3.28271 5.09823 3.36300 1 O 6.93383 * O_44 -5.83171 0.27366 -3.85824 1 O 6.99784 * O_35 -3.56062 4.50806 4.02265 2 H 7.01301 * H_24 4.08066 -2.08892 -5.32742 1 O 7.02828 * O_47 6.82500 1.67851 -0.33966 1 O 7.03658 * O_59 3.49162 -0.48109 -6.09164 2 H 7.03782 * H_22 -5.53022 -3.03532 -3.18428 2 H 7.06656 * H_17 3.79307 4.50806 3.95015 2 H 7.09321 * H_24 -4.04434 -4.68934 3.50858 1 O 7.11735 * O_44 -1.55369 4.30299 5.45874 1 O 7.12233 * O_54 1.94571 1.71345 6.63389 2 H 7.12252 * H_18 -0.11622 5.13344 4.97632 3 Al 7.15049 * Al_13 -6.96928 -0.62995 -1.54955 1 O 7.16721 * O_62 -3.86207 -0.48109 -6.01913 2 H 7.16777 * H_22 5.40008 -2.13679 -4.20690 3 Al 7.17110 * Al_10 6.31195 -3.19860 -1.37921 2 H 7.20929 * H_27 -0.11622 5.13344 -5.08449 3 Al 7.22619 * Al_13 -1.52706 -5.48458 -4.52899 1 O 7.27491 * O_54 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_14 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_14 4.05339 2.36085 -5.67123 1 O 7.35978 * O_46 -2.15286 1.64957 6.85313 1 O 7.37030 * O_51 -4.07098 5.09823 3.43550 1 O 7.37343 * O_44 6.15037 -0.48746 -4.03878 1 O 7.37404 * O_55 3.00651 0.06612 -6.76349 1 O 7.40192 * O_41 6.61293 -3.35147 -0.42471 1 O 7.42587 * O_57 7.01929 -0.58306 -2.36448 2 H 7.42975 * H_29 -2.03658 6.79724 2.23683 1 O 7.44000 * O_52 -5.66860 4.08468 -2.57519 3 Al 7.44642 * Al_2 -5.01077 5.48674 0.57082 2 H 7.45239 * H_19 0.02485 -7.45431 -0.73899 2 H 7.49089 * H_31 -5.52826 4.29874 2.66135 3 Al 7.49157 * Al_3 -5.77485 -4.65995 1.10222 1 O 7.50192 * O_36 -1.90710 -7.24222 0.56162 3 Al 7.51014 * Al_11 6.29961 4.04703 0.96023 1 O 7.54888 * O_56 -3.53399 -5.27951 4.09574 2 H 7.55893 * H_24 -2.05476 7.26702 0.61380 3 Al 7.57683 * Al_9 -3.04213 -6.93881 -0.69912 1 O 7.60858 * O_48 3.81970 -5.27951 4.02323 2 H 7.65831 * H_24 1.82347 -3.03532 6.80402 2 H 7.67026 * H_17 5.52659 2.64489 -4.65325 3 Al 7.69360 * Al_12 1.64859 -0.88281 -7.49715 3 Al 7.72686 * Al_1 1.79683 6.75225 -3.32987 2 H 7.74013 * H_17 -7.35548 2.33327 -0.73957 2 H 7.75204 * H_31 -3.68225 6.58962 -1.81200 3 Al 7.76308 * Al_6 7.35190 2.33327 -0.88458 2 H 7.76383 * H_31 3.67144 6.58962 -1.88451 3 Al 7.77522 * Al_6 -3.59735 6.90610 -0.10869 1 O 7.78762 * O_45 -2.21063 6.99996 -2.61685 1 O 7.79321 * O_50 -0.33440 -0.58306 7.76883 2 H 7.79786 * H_29 -5.80148 5.12762 1.02914 1 O 7.81082 * O_36 1.98118 -0.62802 7.54054 3 Al 7.82172 * Al_4 2.47188 2.50847 7.00066 1 O 7.83657 * O_39 2.26505 -7.11951 2.43672 1 O 7.85846 * O_37 3.75634 6.90610 -0.18120 1 O 7.86366 * O_45 1.24451 -4.72495 6.17051 1 O 7.87078 * O_33 2.78795 7.31833 1.26796 2 H 7.93336 * H_20 -1.52706 -5.48458 5.53182 1 O 7.93811 * O_54 7.73810 -0.62995 -1.69456 1 O 7.94648 * O_62 -4.34718 0.06612 -6.69099 1 O 7.97945 * O_41 -6.95064 -0.92548 3.81514 1 O 7.98268 * O_63 * END