* 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 <- absorber * 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 13 Al 2 8 O 3 1 H ATOMS * x y z ipot tag distance site_info 0.00000 0.00000 0.00000 0 Al 0.00000 * Al_4 1.30465 0.77173 0.75695 2 O 1.69430 * O_43 -0.45919 0.90168 -1.41048 2 O 1.73590 * O_35 0.31818 -1.77736 -0.12713 2 O 1.81009 * O_38 -1.59677 -0.00193 0.89821 2 O 1.83207 * O_62 -2.31557 0.04496 0.22829 3 H 2.32723 * H_29 -0.03546 2.34147 -0.90665 3 H 2.51112 * H_18 -0.15771 -2.40730 -0.73652 3 H 2.52238 * H_17 1.90432 2.34035 0.40348 1 Al 3.04409 * Al_7 -1.81028 0.74448 -2.46162 1 Al 3.14499 * Al_16 1.71690 -2.56992 0.70884 1 Al 3.17092 * Al_6 0.49071 3.13649 -0.53988 2 O 3.22023 * O_39 -1.98118 0.62802 2.52026 1 Al 3.26668 * Al_14 -3.18450 0.14056 -1.44601 2 O 3.50025 * O_55 -0.70569 0.32467 3.54862 2 O 3.63265 * O_34 1.80180 -2.25345 2.41215 2 O 3.76071 * O_45 2.09948 -1.46090 -2.80715 2 O 3.79765 * O_47 3.18852 -2.15959 -0.09601 2 O 3.85224 * O_50 1.51045 0.14694 -3.57137 3 H 3.88043 * H_22 3.63453 0.99256 -1.13538 3 H 3.93498 * H_26 -1.98297 2.96129 1.70819 3 H 3.95212 * H_31 -3.71916 0.99256 -1.06288 3 H 3.99337 * H_26 3.21965 2.27759 -0.75992 2 O 4.01635 * O_51 -2.50986 2.30653 2.25311 2 O 4.08607 * O_59 1.32073 2.92565 -2.53000 3 H 4.08713 * H_21 3.41890 -1.50877 -1.68663 1 Al 4.10000 * Al_10 -1.57813 -0.29746 -3.79791 2 O 4.12348 * O_63 -3.02292 -2.57058 1.21356 3 H 4.14954 * H_27 -2.18339 -1.67522 -3.17408 3 H 4.20100 * H_30 -2.55794 -2.29063 -2.46983 2 O 4.22967 * O_58 0.83341 -1.84122 3.86130 3 H 4.35825 * H_20 -0.73666 -4.09693 -1.37004 2 O 4.38230 * O_33 -2.72194 -2.72345 2.16807 2 O 4.41890 * O_57 1.02534 0.69414 -4.24323 2 O 4.42020 * O_41 4.16919 0.14056 -1.51852 2 O 4.43935 * O_55 -2.41559 2.41164 -2.87337 2 O 4.46177 * O_60 1.18816 -4.28205 0.65980 2 O 4.49256 * O_42 2.30375 3.47678 1.67555 2 O 4.49474 * O_48 -3.93479 -1.50877 -1.61413 1 Al 4.51269 * Al_10 -3.52744 -0.14312 3.03474 2 O 4.65542 * O_53 -4.16517 -2.15959 -0.02350 2 O 4.69181 * O_50 -0.29609 4.71270 -0.12743 1 Al 4.72371 * Al_2 -4.13404 2.27759 -0.68741 2 O 4.76972 * O_51 2.07221 2.98887 -3.15096 2 O 4.81207 * O_46 0.38838 -3.67281 3.09166 3 H 4.81650 * H_19 3.82625 -0.14312 2.96223 2 O 4.84102 * O_53 3.32055 0.50228 3.52402 3 H 4.86796 * H_25 -1.49573 4.52895 1.12468 2 O 4.90036 * O_64 3.34439 -1.89253 3.13464 1 Al 4.95909 * Al_9 -0.33258 -0.25479 -4.97688 1 Al 4.99449 * Al_1 -1.96412 2.95991 -3.54732 3 H 5.02019 * H_32 5.03812 0.04496 0.15578 3 H 5.04072 * H_29 -0.26945 -5.07487 -0.05435 1 Al 5.08231 * Al_2 -0.33258 -0.25479 5.08393 1 Al 5.10116 * Al_1 4.33077 -2.57058 1.14106 3 H 5.16386 * H_27 -2.07076 -4.02610 -2.49114 1 Al 5.16753 * Al_13 0.59767 -1.77165 4.82695 2 O 5.17643 * O_40 1.70968 4.81383 1.10646 3 H 5.22688 * H_23 3.54542 3.27291 -2.13299 1 Al 5.27557 * Al_12 2.01630 -2.38219 -4.25924 1 Al 5.28029 * Al_8 -1.86497 -4.26585 2.52722 1 Al 5.29740 * Al_15 -0.40233 -4.03193 3.54998 2 O 5.38709 * O_36 1.73631 -4.97374 1.17954 3 H 5.39853 * H_23 -4.03314 0.50228 3.59653 3 H 5.42711 * H_25 -3.80827 3.27291 -2.06048 1 Al 5.42775 * Al_12 -4.00930 -1.89253 3.20715 1 Al 5.47193 * Al_9 3.43878 3.17337 2.93629 1 Al 5.52424 * Al_11 1.57369 2.30523 -4.77834 1 Al 5.53382 * Al_5 0.59767 -1.77165 -5.23386 2 O 5.55781 * O_40 -1.46910 -5.25862 1.19776 2 O 5.58981 * O_64 2.93740 2.19553 4.24710 2 O 5.61129 * O_49 1.16152 5.50552 0.58672 2 O 5.65722 * O_42 4.63175 -2.72345 2.09556 2 O 5.76729 * O_57 4.84383 2.30653 2.18060 2 O 5.79118 * O_59 5.75692 -0.00193 0.82571 2 O 5.81583 * O_62 -3.91491 3.17337 3.00880 1 Al 5.86939 * Al_11 4.79575 -2.29063 -2.54233 2 O 5.89149 * O_58 0.25724 3.29609 4.88390 2 O 5.89770 * O_37 -0.76330 5.69064 -1.44312 2 O 5.92019 * O_33 1.32817 -4.06132 -4.10447 2 O 5.92495 * O_44 5.37251 0.62802 2.44776 1 Al 5.93716 * Al_14 1.02534 0.69414 5.81758 2 O 5.94789 * O_41 -5.44937 2.34035 0.47599 1 Al 5.94974 * Al_7 1.57369 2.30523 5.28247 1 Al 5.97453 * Al_5 -5.25421 -1.46090 -2.73464 2 O 6.10076 * O_47 1.83853 -4.65149 -3.51732 3 H 6.11458 * H_24 5.54341 0.74448 -2.53413 1 Al 6.14048 * Al_16 0.25724 3.29609 -5.17691 2 O 6.14254 * O_37 -6.04904 0.77173 0.82946 2 O 6.15423 * O_43 4.93810 2.41164 -2.94588 2 O 6.23530 * O_60 -5.63679 -2.56992 0.78135 1 Al 6.24407 * Al_6 3.36257 -2.36231 4.75767 2 O 6.28671 * O_52 -3.50824 -4.85656 -2.00872 2 O 6.31893 * O_54 5.17030 -1.67522 -3.24659 3 H 6.33077 * H_30 -1.89160 5.52172 2.45414 1 Al 6.33169 * Al_15 5.37072 2.96129 1.63568 3 H 6.34739 * H_31 -5.04994 3.47678 1.74806 2 O 6.37539 * O_48 -1.62921 -4.63536 -4.07922 2 O 6.38599 * O_61 -3.53487 4.93101 -2.08180 2 O 6.41436 * O_54 -1.57813 -0.29746 6.26290 2 O 6.46552 * O_63 -5.55189 -2.25345 2.48465 2 O 6.48653 * O_45 0.83341 -1.84122 -6.19951 3 H 6.52063 * H_20 1.81189 5.13608 -3.59040 3 H 6.52328 * H_24 3.84546 -4.85656 -2.08123 2 O 6.53492 * O_54 -4.41629 2.19553 4.31961 2 O 6.55614 * O_49 -0.70569 0.32467 -6.51219 2 O 6.55836 * O_34 2.01630 -2.38219 5.80157 1 Al 6.58775 * Al_8 3.81882 4.93101 -2.15431 2 O 6.59843 * O_54 -3.03525 4.67505 3.55300 2 O 6.61004 * O_56 -2.09739 5.76147 -2.56423 1 Al 6.64596 * Al_13 1.51045 0.14694 6.48944 3 H 6.66452 * H_22 0.51734 -6.65108 -0.46680 2 O 6.68748 * O_39 -3.99112 -2.36231 4.83018 2 O 6.69628 * O_52 3.36257 -2.36231 -5.30314 2 O 6.70900 * O_52 -0.42897 5.75564 3.47690 2 O 6.73797 * O_36 -5.28148 2.98887 -3.07846 2 O 6.80473 * O_46 -5.84324 0.14694 -3.49886 3 H 6.81228 * H_22 -1.65584 5.15221 -4.15230 2 O 6.82119 * O_61 0.36174 6.11477 3.01858 3 H 6.82884 * H_19 2.93740 2.19553 -5.81371 2 O 6.87371 * O_49 -0.12911 -4.86081 -4.87862 1 Al 6.88804 * Al_3 2.33038 -6.31079 1.74863 2 O 6.95086 * O_48 -3.00862 -5.11252 3.62608 2 O 6.95256 * O_56 5.77556 -0.29746 -3.87041 2 O 6.95886 * O_63 -0.15575 4.92676 -4.95170 1 Al 6.98688 * Al_3 -3.99112 -2.36231 -5.23063 2 O 6.99064 * O_52 -0.15575 4.92676 5.10911 1 Al 7.09931 * Al_3 -0.12911 -4.86081 5.18219 1 Al 7.10629 * Al_3 6.89450 0.90168 -1.48299 2 O 7.10960 * O_35 5.28293 -4.02610 -2.56365 1 Al 7.11978 * Al_13 5.38957 2.95991 -3.61982 3 H 7.13524 * H_32 -6.03296 2.92565 -2.45749 3 H 7.14110 * H_21 -2.80141 4.83882 4.51545 3 H 7.18689 * H_28 -5.33739 -2.38219 -4.18674 1 Al 7.18967 * Al_8 1.30154 5.72625 -4.17755 2 O 7.20666 * O_44 4.31844 4.67505 3.48049 2 O 7.25388 * O_56 -7.03551 -1.77736 -0.05462 2 O 7.25674 * O_38 -2.77477 -4.94875 4.58853 3 H 7.29686 * H_28 -1.95633 -6.82628 1.78127 3 H 7.32109 * H_31 1.32817 -4.06132 5.95634 2 O 7.33051 * O_44 3.32055 0.50228 -6.53679 3 H 7.34901 * H_25 7.35369 0.00000 -0.07251 1 Al 7.35405 * Al_4 -7.35369 0.00000 0.07251 1 Al 7.35405 * Al_4 5.48872 -4.26585 2.45472 1 Al 7.37219 * Al_15 1.34736 -6.86193 -2.45692 3 H 7.41201 * H_21 -2.18339 -1.67522 6.88673 3 H 7.41624 * H_30 -1.96412 2.95991 6.51349 3 H 7.41919 * H_32 -0.18435 7.38027 -0.80960 3 H 7.42684 * H_17 1.69026 7.21765 0.63576 1 Al 7.44013 * Al_6 5.85796 4.52895 1.05217 2 O 7.47891 * O_64 -0.00883 -7.44610 -0.83357 3 H 7.49262 * H_18 6.64800 0.32467 3.47611 2 O 7.50897 * O_34 -5.64401 4.81383 1.17897 3 H 7.51118 * H_23 -6.16553 -4.28205 0.73231 2 O 7.54228 * O_42 -6.86298 3.13649 -0.46738 2 O 7.56019 * O_39 -4.41629 2.19553 -5.74120 2 O 7.56871 * O_49 4.34507 -5.11252 3.55357 2 O 7.59246 * O_56 -5.61738 -4.97374 1.25205 3 H 7.60662 * H_23 -6.32835 0.69414 -4.17072 2 O 7.61084 * O_41 7.19598 -2.40730 -0.80903 3 H 7.63097 * H_17 -4.03314 0.50228 -6.46428 3 H 7.63580 * H_25 -0.40233 -4.03193 -6.51083 2 O 7.66871 * O_36 2.09948 -1.46090 7.25366 2 O 7.69140 * O_47 1.93096 -7.44722 0.47656 1 Al 7.70823 * Al_7 3.57205 -6.51466 -2.05991 1 Al 7.70997 * Al_12 -1.62921 -4.63536 5.98159 2 O 7.74082 * O_61 7.31823 2.34147 -0.97916 3 H 7.74582 * H_18 2.09885 -6.79870 -3.07788 2 O 7.75247 * O_46 -3.78164 -6.51466 -1.98740 1 Al 7.79046 * Al_12 -7.38915 2.34147 -0.83415 3 H 7.79602 * H_18 -5.78000 2.30523 -4.70584 1 Al 7.80176 * Al_5 2.07221 2.98887 6.90985 2 O 7.80855 * O_46 -1.98118 0.62802 -7.54054 1 Al 7.82172 * Al_14 -6.52028 -1.84122 3.93381 3 H 7.83448 * H_20 -1.81028 0.74448 7.59919 1 Al 7.84723 * Al_16 -3.52744 -0.14312 -7.02607 2 O 7.86315 * O_53 -2.74858 7.06412 2.09498 2 O 7.86419 * O_57 -2.80141 4.83882 -5.54536 3 H 7.87484 * H_28 7.67187 -1.77736 -0.19963 2 O 7.87760 * O_38 -2.77477 -4.94875 -5.47228 3 H 7.88260 * H_28 0.38838 -3.67281 -6.96915 3 H 7.88729 * H_19 -1.93748 -6.82766 -3.47424 3 H 7.90197 * H_32 6.61703 -4.09693 -1.44254 2 O 7.91523 * O_33 -7.51140 -2.40730 -0.66402 3 H 7.91563 * H_17 -3.04956 7.21699 1.14048 3 H 7.91741 * H_27 3.34439 -1.89253 -6.92617 1 Al 7.92076 * Al_9 -2.41559 2.41164 7.18744 2 O 7.95678 * O_60 5.88459 -5.25862 1.12526 2 O 7.97168 * O_64 -7.81288 0.90168 -1.33798 2 O 7.97774 * O_35 4.55228 4.83882 4.44294 3 H 7.99232 * H_28 -5.51516 -4.65149 -3.44481 3 H 7.99500 * H_24 * END