* FEFF8 input file generated 2025-06-06 15:52:59 * 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 <- absorber * 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 * 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_3 0.41299 -1.63067 -0.22521 1 O 1.69716 * O_37 -1.50009 0.22545 0.79940 1 O 1.71469 * O_61 1.45729 0.79950 0.77415 1 O 1.83363 * O_44 -0.27322 0.82889 -1.63221 1 O 1.85089 * O_36 1.96764 0.20932 1.36130 3 H 2.40178 * H_24 0.51749 1.18801 -2.09053 3 H 2.45957 * H_19 -2.64566 -0.08794 -0.59366 3 H 2.71287 * H_28 -1.80837 -1.96685 1.40438 3 H 3.01844 * H_32 1.72944 -2.62152 0.17336 2 Al 3.14538 * Al_5 -1.94164 0.83471 2.38747 2 Al 3.18853 * Al_13 0.72679 3.08917 -0.35524 1 O 3.19333 * O_40 -1.73586 0.59496 -2.65497 2 Al 3.22739 * Al_15 -2.87950 -0.25171 -1.55611 1 O 3.28274 * O_56 2.14541 2.47862 0.61938 2 Al 3.33616 * Al_8 0.96252 3.01959 -1.32089 3 H 3.43353 * H_20 2.22796 -1.93788 1.80074 1 O 3.45859 * O_46 1.47647 -2.00111 2.42170 3 H 3.47117 * H_21 -0.60755 0.76388 3.50858 1 O 3.64181 * O_33 -2.25984 -2.51511 2.07833 1 O 3.96890 * O_60 -2.05428 3.18559 1.70454 3 H 4.15614 * H_30 3.09314 -2.73123 -0.86201 1 O 4.21547 * O_49 -1.33999 -0.39781 -3.98443 1 O 4.22250 * O_64 1.93091 2.60737 -2.77004 1 O 4.26614 * O_45 -2.42883 2.57019 2.40879 1 O 4.27871 * O_58 3.49168 2.49851 -0.42452 1 O 4.31446 * O_52 -1.82722 -1.96547 -3.40092 3 H 4.33221 * H_31 1.86542 -0.11292 -4.00265 3 H 4.41744 * H_23 -3.37912 0.00425 2.86989 1 O 4.43337 * O_54 1.18109 -4.23261 0.70847 1 O 4.45106 * O_41 2.45950 -1.44998 -3.43356 1 O 4.46552 * O_48 -2.59283 2.13736 -3.01413 1 O 4.51398 * O_57 -2.35411 -2.62023 -2.85600 1 O 4.53478 * O_59 3.59452 -1.75339 -2.17282 2 Al 4.55149 * Al_11 2.22859 3.39992 2.07147 1 O 4.56257 * O_47 -0.20347 4.60602 -0.09826 2 Al 4.61156 * Al_1 -3.86201 2.49851 -0.35201 1 O 4.61320 * O_52 -3.75917 -1.75339 -2.10031 2 Al 4.64941 * Al_11 1.31727 0.57876 -4.52239 1 O 4.74575 * O_42 4.70803 -0.08794 -0.66617 3 H 4.75574 * H_28 4.47419 -0.25171 -1.62862 1 O 4.76803 * O_56 0.12028 -2.58529 4.04505 3 H 4.80215 * H_18 0.64646 -1.79027 4.41181 1 O 4.80490 * O_39 -0.02860 2.45352 4.14209 3 H 4.81430 * H_17 -0.14034 -0.21406 4.82427 2 Al 4.83106 * Al_2 3.97457 0.00425 2.79739 1 O 4.86031 * O_54 -0.54994 -4.60209 -1.56049 1 O 4.89048 * O_34 -1.44901 4.56336 1.08071 1 O 4.90834 * O_63 3.70117 -1.65384 2.81871 2 Al 4.93751 * Al_12 -3.65252 -1.65384 2.89122 2 Al 4.94320 * Al_12 3.47350 2.96828 -2.04755 2 Al 5.00683 * Al_9 -4.26055 -2.73123 -0.78950 1 O 5.12203 * O_49 -1.65453 -4.18228 2.49008 2 Al 5.14096 * Al_16 -0.17684 -5.18155 -0.02518 2 Al 5.18463 * Al_1 -0.14034 -0.21406 -5.23654 2 Al 5.24279 * Al_2 1.66620 -4.77982 1.38033 3 H 5.24673 * H_22 -3.88019 2.96828 -1.97504 2 Al 5.26948 * Al_9 -1.82543 -4.29874 -2.58885 2 Al 5.33980 * Al_14 1.84601 2.29089 -4.47335 2 Al 5.35414 * Al_6 -0.30345 -4.02508 3.54121 1 O 5.36968 * O_35 -2.89381 2.29023 -3.96863 3 H 5.41935 * H_27 1.63956 5.00775 1.30725 3 H 5.42905 * H_22 -0.57658 5.18548 -1.63357 1 O 5.46720 * O_34 -1.42238 -5.22422 1.15379 1 O 5.53596 * O_63 -5.38605 0.20932 1.43381 3 H 5.57756 * H_24 0.44730 3.08345 4.75149 1 O 5.68194 * O_38 1.15445 5.55496 0.63539 1 O 5.70912 * O_41 1.31727 0.57876 5.53842 1 O 5.72226 * O_42 2.06007 -2.58641 -4.70563 2 Al 5.75121 * Al_7 -5.12573 -1.93788 1.87324 1 O 5.79116 * O_46 -5.20828 2.47862 0.69188 2 Al 5.80934 * Al_8 3.54801 3.35204 3.19199 2 Al 5.83210 * Al_10 3.47630 -4.42448 -1.58509 3 H 5.84578 * H_25 5.85360 0.22545 0.72690 1 O 5.90286 * O_61 5.41205 0.83471 2.31497 2 Al 5.94525 * Al_13 0.64646 -1.79027 -5.64900 1 O 5.96105 * O_39 3.37540 -2.64917 4.19178 1 O 5.99854 * O_51 -5.89640 0.79950 0.84666 1 O 6.01029 * O_44 5.09385 -2.51511 2.00582 1 O 6.02465 * O_60 4.92486 2.57019 2.33629 1 O 6.02647 * O_58 -3.80568 3.35204 3.26449 2 Al 6.03128 * Al_10 5.54532 -1.96685 1.33188 3 H 6.03266 * H_32 4.76086 2.13736 -3.08663 1 O 6.06312 * O_57 -3.87739 -4.42448 -1.51258 3 H 6.07438 * H_25 -4.89419 -1.44998 -3.36105 1 O 6.11165 * O_48 0.44730 3.08345 -5.30932 1 O 6.15602 * O_38 1.46039 -4.15502 -4.35216 1 O 6.19179 * O_43 -3.39833 4.71770 -2.14746 1 O 6.19813 * O_53 -5.62425 -2.62152 0.24586 2 Al 6.21007 * Al_5 -1.33999 -0.39781 6.07638 1 O 6.23508 * O_64 5.61783 0.59496 -2.72748 2 Al 6.27321 * Al_15 2.06007 -2.58641 5.35518 2 Al 6.29375 * Al_7 1.84601 2.29089 5.58746 2 Al 6.31471 * Al_6 -1.68117 5.60529 2.41700 2 Al 6.33147 * Al_16 1.86542 -0.11292 6.05816 3 H 6.33986 * H_23 4.99958 -2.62023 -2.92851 1 O 6.35905 * O_59 -1.85206 5.48884 -2.66193 2 Al 6.37521 * Al_14 5.29941 3.18559 1.63203 3 H 6.39494 * H_30 -3.97829 -2.64917 4.26429 1 O 6.40539 * O_51 -0.02860 2.45352 -5.91872 3 H 6.40716 * H_17 3.31763 2.70122 4.78261 1 O 6.41690 * O_50 -3.37169 -5.06987 -2.07437 1 O 6.43234 * O_53 4.45988 2.29023 -4.04114 3 H 6.43945 * H_27 -5.12510 3.39992 2.14397 1 O 6.51327 * O_47 3.95536 4.71770 -2.21996 1 O 6.54444 * O_53 0.12028 -2.58529 -6.01576 3 H 6.54886 * H_18 -3.56341 -3.93420 3.88882 3 H 6.58018 * H_26 3.44966 5.36309 -1.65817 3 H 6.58881 * H_25 -5.42278 2.60737 -2.69754 1 O 6.59406 * O_45 -0.60755 0.76388 -6.55223 1 O 6.62453 * O_33 -1.44102 -4.92868 -4.21090 1 O 6.64079 * O_62 -1.46766 4.85889 -4.28398 1 O 6.64193 * O_62 -3.02875 -4.78620 3.50569 1 O 6.66115 * O_55 3.79028 -3.93420 3.81632 3 H 6.66397 * H_26 -5.87722 -2.00111 2.49421 3 H 6.69083 * H_21 -0.33008 5.76250 3.46813 1 O 6.73374 * O_35 0.75342 -6.69841 -0.28216 1 O 6.74655 * O_40 -5.48827 -0.11292 -3.93014 3 H 6.75128 * H_23 -3.05538 5.00137 3.43261 1 O 6.79205 * O_55 3.31763 2.70122 -5.27820 1 O 6.79431 * O_50 3.98200 -5.06987 -2.14688 1 O 6.79478 * O_53 5.52647 -1.96547 -3.47343 3 H 6.81687 * H_31 -3.90403 5.36309 -1.58566 3 H 6.82045 * H_25 -4.03606 2.70122 4.85512 1 O 6.86720 * O_50 0.12911 4.86081 4.87862 2 Al 6.88804 * Al_4 0.98916 -6.76798 -1.24781 3 H 6.95277 * H_20 0.15575 -4.92676 4.95170 2 Al 6.98688 * Al_4 0.15575 -4.92676 -5.10911 2 Al 7.09931 * Al_4 2.25523 -6.38765 2.14455 1 O 7.10544 * O_47 0.12911 4.86081 -5.18219 2 Al 7.10629 * Al_4 -4.03606 2.70122 -5.20569 1 O 7.11938 * O_50 -2.89381 2.29023 6.09218 3 H 7.12278 * H_27 -6.94070 -1.63067 -0.15270 1 O 7.13132 * O_37 -2.02764 -6.60198 1.77762 3 H 7.13144 * H_30 -6.39117 3.01959 -1.24838 3 H 7.17798 * H_20 -1.82722 -1.96547 6.65989 3 H 7.18024 * H_31 1.46039 -4.15502 5.70865 1 O 7.21011 * O_43 2.45950 -1.44998 6.62725 1 O 7.21610 * O_48 -6.83620 1.18801 -2.01803 3 H 7.22616 * H_19 -2.15983 -4.88180 -4.88082 3 H 7.23320 * H_29 6.01370 -0.39781 -4.05694 1 O 7.26510 * O_64 3.37540 -2.64917 -5.86903 1 O 7.27028 * O_51 1.43376 5.63255 -4.42524 1 O 7.30507 * O_43 -2.18646 4.90577 -4.95390 3 H 7.30673 * H_29 4.32494 -4.78620 3.43318 1 O 7.30750 * O_55 -6.62690 3.08917 -0.28273 1 O 7.31702 * O_40 7.08047 0.82889 -1.70471 1 O 7.32981 * O_36 -7.35369 0.00000 0.07251 2 Al 7.35405 * Al_3 7.35369 0.00000 -0.07251 2 Al 7.35405 * Al_3 1.70280 7.16605 0.10027 2 Al 7.36626 * Al_5 4.29831 5.00137 3.36010 1 O 7.40131 * O_55 -2.18646 4.90577 5.10691 3 H 7.41132 * H_29 -5.50768 2.29089 -4.40085 2 Al 7.41284 * Al_6 -2.15983 -4.88180 5.17999 3 H 7.43835 * H_29 5.69916 -4.18228 2.41757 2 Al 7.47105 * Al_16 5.52826 -4.29874 -2.66135 2 Al 7.49157 * Al_14 -5.29362 -2.58641 -4.63313 2 Al 7.49518 * Al_7 -3.97829 -2.64917 -5.79652 1 O 7.51296 * O_51 -6.03642 0.57876 -4.44988 1 O 7.52162 * O_42 -6.17260 -4.23261 0.78098 1 O 7.52502 * O_41 5.90468 4.56336 1.00821 1 O 7.53033 * O_63 -5.68750 -4.77982 1.45283 3 H 7.57001 * H_22 6.74614 0.76388 3.43607 1 O 7.60924 * O_33 -1.73586 0.59496 7.40584 2 Al 7.62979 * Al_15 2.17205 -7.30895 0.69246 2 Al 7.65624 * Al_8 -0.30345 -4.02508 -6.51959 1 O 7.66801 * O_35 -1.46766 4.85889 5.77683 1 O 7.68990 * O_62 -5.71413 5.00775 1.37975 3 H 7.72221 * H_22 3.06651 7.05635 -0.93509 1 O 7.75048 * O_49 -1.44102 -4.92868 5.84991 1 O 7.78395 * O_62 -2.59283 2.13736 7.04668 1 O 7.80684 * O_57 -7.62691 0.82889 -1.55970 1 O 7.82876 * O_36 4.45988 2.29023 6.01967 3 H 7.83404 * H_27 -3.59004 5.85337 3.81574 3 H 7.85559 * H_26 -2.28648 7.27246 2.00525 1 O 7.88274 * O_60 3.76365 5.85337 3.74324 3 H 7.90182 * H_26 3.50013 -6.81929 -1.97447 2 Al 7.91531 * Al_9 1.95754 -7.18020 -2.69696 1 O 7.91586 * O_45 7.76668 -1.63067 -0.29772 1 O 7.94160 * O_37 -3.37912 0.00425 -7.19091 1 O 7.94530 * O_54 -1.94164 0.83471 -7.67334 2 Al 7.95907 * Al_13 5.93131 -5.22422 1.08129 1 O 7.97760 * O_63 1.93091 2.60737 7.29077 1 O 7.98010 * O_45 * END