* 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 <- absorber * 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 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_11 -0.50138 -0.97784 1.31081 1 O 1.71049 * O_49 -1.13503 0.30341 -1.26074 1 O 1.72331 * O_48 1.40505 -0.86684 -0.75569 1 O 1.81567 * O_59 0.87966 1.50168 0.54420 1 O 1.82346 * O_56 1.93195 -0.21208 -1.30061 2 H 2.33859 * H_31 1.11351 1.66545 1.50665 2 H 2.50671 * H_28 -0.11823 -2.67109 0.58773 2 H 2.73754 * H_25 -1.72910 1.64046 -1.82983 2 H 3.00486 * H_23 -1.53445 -0.83302 -2.53281 3 Al 3.07630 * Al_7 -1.86508 -0.86814 2.34617 3 Al 3.12037 * Al_5 2.02331 2.34835 -0.55466 3 Al 3.14900 * Al_15 1.93374 -2.54535 -0.48853 3 Al 3.23370 * Al_14 0.38747 -3.31649 0.02594 1 O 3.33915 * O_53 2.41918 1.35558 -1.88412 1 O 3.35260 * O_64 -3.18153 0.12272 1.94761 1 O 3.73234 * O_37 -0.21912 -0.89578 -3.69621 1 O 3.80952 * O_51 -2.13413 -2.40164 -2.17934 1 O 3.88225 * O_43 1.95080 -0.21346 3.50469 2 H 4.01672 * H_32 -2.27725 2.33215 -2.34957 1 O 4.01812 * O_42 1.16634 3.89075 -0.91382 1 O 4.16333 * O_57 2.25907 1.97884 2.89971 1 O 4.17463 * O_61 -1.36657 -0.18450 3.97355 1 O 4.20603 * O_46 -3.07704 2.94140 0.08228 2 H 4.25755 * H_19 3.20922 -2.84870 0.53982 1 O 4.32500 * O_34 -1.62688 1.96271 3.53412 2 H 4.35763 * H_24 3.48595 2.58227 0.46810 1 O 4.36338 * O_36 -2.13724 2.55289 2.94697 1 O 4.44630 * O_44 2.31814 -3.17530 -2.11059 1 O 4.46216 * O_62 1.59934 -3.12841 -2.78051 2 H 4.48063 * H_29 -2.41344 -2.47923 2.88129 1 O 4.50256 * O_41 1.49932 -0.76173 4.17864 1 O 4.50436 * O_60 0.86536 4.04362 -1.86832 2 H 4.53766 * H_27 -3.59452 1.75339 2.17282 3 Al 4.55149 * Al_3 -2.94807 -0.03688 -3.47618 1 O 4.55810 * O_39 4.17216 0.12272 1.87510 1 O 4.57580 * O_37 -0.10285 4.25190 1.74830 1 O 4.59845 * O_52 0.19576 -2.18081 -4.07168 2 H 4.62307 * H_26 3.75917 1.75339 2.10031 3 Al 4.64941 * Al_3 -3.86774 2.58227 0.54061 1 O 4.68186 * O_36 -1.66362 4.36076 -0.59723 1 O 4.70537 * O_45 -0.12102 4.72167 0.12527 3 Al 4.72488 * Al_9 -1.74851 4.04428 -2.30054 3 Al 4.97051 * Al_6 0.10664 0.09954 4.99153 3 Al 4.99366 * Al_12 3.61883 1.53933 -3.13623 3 Al 5.03005 * Al_2 -1.92833 -3.02643 3.55315 2 H 5.05001 * H_22 -2.11805 -0.24772 4.59452 2 H 5.06528 * H_21 -4.14447 -2.84870 0.61233 1 O 5.06622 * O_34 -3.73486 1.53933 -3.06372 3 Al 5.07002 * Al_2 -0.09439 -5.06590 0.19835 3 Al 5.07066 * Al_9 0.10664 0.09954 -5.06928 3 Al 5.07138 * Al_12 4.27665 2.94140 0.00978 2 H 5.19054 * H_19 -3.47424 -0.83190 -3.84295 2 H 5.24696 * H_18 -1.44911 4.23201 2.79219 3 Al 5.27316 * Al_8 0.38004 1.75764 4.97021 1 O 5.28552 * O_54 2.33679 -3.47083 3.25410 1 O 5.30061 * O_63 3.58233 -3.42816 2.07513 3 Al 5.37508 * Al_1 0.38004 1.75764 -5.09060 1 O 5.39889 * O_54 -4.93451 1.35558 -1.81161 1 O 5.42853 * O_64 -0.27689 4.45461 -3.10538 1 O 5.43724 * O_50 0.73042 -3.03281 -4.45481 1 O 5.43845 * O_55 1.81752 2.58810 4.48778 3 Al 5.49016 * Al_13 -2.63200 4.77298 0.85193 2 H 5.51675 * H_20 -3.43878 -3.17337 -2.93629 3 Al 5.52424 * Al_4 -3.77136 -3.42816 2.14763 3 Al 5.53062 * Al_1 -5.42174 -0.21208 -1.22810 2 H 5.56314 * H_31 3.87945 -0.83190 -3.91545 2 H 5.57431 * H_18 2.10464 -2.42889 4.59039 3 Al 5.60363 * Al_16 4.40562 -0.03688 -3.54868 1 O 5.65721 * O_39 -1.63698 -5.42682 -0.52415 1 O 5.69252 * O_45 -2.60537 -5.01459 0.92501 2 H 5.72623 * H_20 -0.07621 -5.53568 1.82138 1 O 5.82812 * O_52 -5.33038 2.34835 -0.48215 3 Al 5.84467 * Al_15 -2.11805 -0.24772 -5.46629 2 H 5.86753 * H_21 3.91491 -3.17337 -3.00880 3 Al 5.86939 * Al_4 -2.86774 4.84255 1.81758 1 O 5.91421 * O_40 -5.41995 -2.54535 -0.41603 3 Al 6.00231 * Al_14 5.48861 -0.86814 2.27367 3 Al 6.00400 * Al_5 3.15162 2.51727 -4.45192 1 O 6.00741 * O_33 -2.84110 -4.94502 1.89066 1 O 6.00830 * O_40 -5.94864 -0.86684 -0.68319 1 O 6.05016 * O_59 3.45572 -2.27169 -4.41928 1 O 6.05249 * O_35 1.19297 -5.89682 -0.84073 1 O 6.07474 * O_57 0.89199 -5.74395 -1.79524 2 H 6.08371 * H_27 5.07644 2.33215 -2.42208 1 O 6.08897 * O_42 1.49932 -0.76173 -5.88217 1 O 6.11785 * O_60 -0.25026 -5.33296 -3.03230 1 O 6.13987 * O_50 5.62459 1.64046 -1.90234 2 H 6.16003 * H_23 5.21956 -2.40164 -2.25185 1 O 6.17110 * O_43 4.94025 -2.47923 2.80878 1 O 6.20015 * O_41 -5.09462 1.97884 2.97222 1 O 6.22134 * O_61 -1.36657 -0.18450 -6.08726 1 O 6.24149 * O_46 -3.89797 -2.27169 -4.34678 1 O 6.26492 * O_35 -5.03555 -3.17530 -2.03808 1 O 6.29230 * O_62 2.10464 -2.42889 -5.47042 3 Al 6.34464 * Al_16 6.21866 0.30341 -1.33325 1 O 6.36721 * O_48 0.19576 -2.18081 5.98913 2 H 6.37683 * H_26 1.33034 4.32358 4.50910 1 O 6.38710 * O_58 -1.72188 -5.74329 -2.22745 3 Al 6.39624 * Al_6 1.81752 2.58810 -5.57303 3 Al 6.40783 * Al_13 -1.42248 -5.55556 2.86527 3 Al 6.41073 * Al_8 0.73042 -3.03281 5.60600 1 O 6.41551 * O_55 5.81924 -0.83302 -2.60532 3 Al 6.43002 * Al_7 -0.21912 -0.89578 6.36460 1 O 6.43106 * O_51 1.73152 -4.84859 3.87793 2 H 6.44557 * H_30 1.70489 4.93898 3.80485 2 H 6.46351 * H_30 -1.33930 -4.63427 4.31737 1 O 6.47378 * O_47 5.21645 2.55289 2.87446 1 O 6.48006 * O_44 0.36084 6.47108 -0.04714 1 O 6.48131 * O_53 -5.40289 -0.21346 3.57720 2 H 6.48330 * H_32 -3.14723 4.83684 -3.13650 1 O 6.56793 * O_38 -4.20207 2.51727 -4.37941 1 O 6.57064 * O_33 -0.01988 -4.68214 -4.62292 3 Al 6.57984 * Al_10 -3.12059 -4.95073 -3.06342 1 O 6.60548 * O_38 -6.24019 1.66545 1.57916 2 H 6.64886 * H_28 -6.47403 1.50168 0.61670 1 O 6.67446 * O_56 -3.62312 4.20690 -3.74590 2 H 6.69752 * H_17 4.72169 4.77298 0.77942 2 H 6.75893 * H_20 3.73057 4.20690 -3.81840 2 H 6.79672 * H_17 -1.36593 5.15330 4.24428 1 O 6.81442 * O_47 4.48595 4.84255 1.74507 1 O 6.82784 * O_40 1.95080 -0.21346 -6.55612 2 H 6.84353 * H_32 3.15162 2.51727 5.60889 1 O 6.90862 * O_33 5.23564 -0.24772 4.52201 2 H 6.92256 * H_21 -0.04651 5.10543 -4.69601 3 Al 6.93686 * Al_10 4.51259 -4.94502 1.81815 1 O 6.93703 * O_40 -5.01690 -3.47083 3.32661 1 O 6.94855 * O_63 4.74832 -5.01459 0.85250 2 H 6.95841 * H_20 5.72681 1.96271 3.46161 2 H 6.97362 * H_24 3.45572 -2.27169 5.64153 1 O 6.99495 * O_35 -1.62688 1.96271 -6.52669 2 H 7.00690 * H_24 6.85231 -0.97784 1.23830 1 O 7.03162 * O_49 -5.75435 -3.12841 -2.70800 2 H 7.08751 * H_29 5.42536 -3.02643 3.48064 2 H 7.12100 * H_22 -0.14486 7.11648 0.51465 2 H 7.13654 * H_25 5.98712 -0.18450 3.90105 1 O 7.14828 * O_46 1.33034 4.32358 -5.55171 1 O 7.16132 * O_58 4.20646 4.83684 -3.20901 1 O 7.16848 * O_38 -3.47424 -0.83190 6.21786 2 H 7.17107 * H_18 -0.01988 -4.68214 5.43789 3 Al 7.17589 * Al_10 5.69007 4.36076 -0.66973 1 O 7.20012 * O_45 -2.94807 -0.03688 6.58463 1 O 7.21456 * O_39 4.23310 -4.95073 -3.13593 1 O 7.22931 * O_38 1.35697 -5.46400 4.58218 1 O 7.25900 * O_58 -5.85437 -0.76173 4.25115 1 O 7.27503 * O_60 -3.89797 -2.27169 5.71403 1 O 7.28045 * O_35 5.60518 4.04428 -2.37304 3 Al 7.30791 * Al_6 3.87945 -0.83190 6.14536 2 H 7.31489 * H_18 2.29151 6.61227 -2.18367 1 O 7.33087 * O_62 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_11 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_11 -6.18735 3.89075 -0.84131 1 O 7.35724 * O_57 -0.04651 5.10543 5.36480 3 Al 7.40599 * Al_10 1.57270 6.65916 -2.85359 2 H 7.41356 * H_29 -5.24906 -2.42889 4.66290 3 Al 7.42931 * Al_16 -1.92833 -3.02643 -6.50766 2 H 7.43152 * H_22 2.31015 6.31674 3.18102 1 O 7.44023 * O_63 -3.05040 -6.84618 0.15537 2 H 7.49661 * H_19 -1.33930 -4.63427 -5.74344 1 O 7.50049 * O_47 -4.20207 2.51727 5.68140 1 O 7.50149 * O_33 1.90710 7.24222 -0.56162 3 Al 7.51014 * Al_14 3.55569 6.35941 2.00205 3 Al 7.55601 * Al_1 -3.59649 -5.58067 -3.67282 2 H 7.58737 * H_17 -5.53617 2.58810 4.56029 3 Al 7.62520 * Al_13 5.23564 -0.24772 -5.53880 2 H 7.62572 * H_21 3.18259 6.93887 0.46674 1 O 7.64818 * O_34 -3.79800 6.35941 2.07455 3 Al 7.69225 * Al_1 3.75720 -5.58067 -3.74532 2 H 7.69986 * H_17 -6.96622 -3.31649 0.09844 1 O 7.71602 * O_53 -1.53445 -0.83302 7.52800 3 Al 7.72782 * Al_7 7.23546 -2.67109 0.51522 2 H 7.72995 * H_25 2.04995 -7.43922 -0.48158 3 Al 7.73151 * Al_15 5.90458 4.23201 2.71969 3 Al 7.75697 * Al_8 2.25907 1.97884 -7.16110 1 O 7.76534 * O_61 -1.95496 6.76114 3.48006 2 H 7.85148 * H_22 -6.48833 4.04362 -1.79581 2 H 7.85330 * H_27 -2.13724 2.55289 -7.11384 1 O 7.85441 * O_44 1.35697 -5.46400 -5.47863 1 O 7.85570 * O_58 4.40562 -0.03688 6.51213 1 O 7.86248 * O_39 -1.36593 5.15330 -5.81653 1 O 7.89014 * O_47 5.71671 -5.42682 -0.59665 1 O 7.90488 * O_45 -5.24906 -2.42889 -5.39791 3 Al 7.91136 * Al_16 -7.47192 -2.67109 0.66024 2 H 7.96242 * H_25 3.61883 1.53933 6.92458 3 Al 7.96337 * Al_2 -2.41344 -2.47923 -7.17952 1 O 7.96974 * O_41 -1.86508 -0.86814 -7.71464 3 Al 7.98422 * Al_5 2.33679 -3.47083 -6.80671 1 O 7.98990 * O_63 * END