* FEFF8 input file generated 2025-06-06 13:51:17 * 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 <- absorber * 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 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_7 -0.59968 -1.56861 0.35347 1 O 1.71613 * O_43 0.39943 1.13643 1.27207 1 O 1.75191 * O_48 1.31533 -0.06276 -1.16340 1 O 1.75714 * O_51 -1.41361 0.79614 -0.94336 1 O 1.87672 * O_39 -1.93979 0.00112 -1.31013 2 H 2.34077 * H_18 -0.19465 2.47349 0.70298 2 H 2.57880 * H_23 1.73021 -1.34779 -1.53886 2 H 2.67923 * H_26 -1.90432 -2.34035 -0.40348 3 Al 3.04409 * Al_4 -0.58360 0.58530 -2.93348 2 H 3.04770 * H_21 1.53445 0.83302 2.53281 3 Al 3.07630 * Al_11 1.64110 0.93257 -2.53647 3 Al 3.16173 * Al_12 -0.74280 3.16517 0.18324 1 O 3.25632 * O_42 -2.20041 2.37235 -0.53091 3 Al 3.27898 * Al_2 -2.36352 -1.43867 -1.81396 1 O 3.30854 * O_35 2.93951 -0.03382 1.77712 1 O 3.43511 * O_59 0.16789 0.64853 -3.55444 1 O 3.61702 * O_46 2.26487 -2.19979 -1.92199 1 O 3.69632 * O_55 3.46640 0.62094 1.23220 2 H 3.73093 * H_31 1.41623 -1.83807 3.12054 2 H 3.88870 * H_25 3.13379 -2.29539 -0.24770 2 H 3.89241 * H_29 1.03307 -0.14482 3.84362 1 O 3.98267 * O_49 1.92193 -2.48347 2.55875 1 O 4.05075 * O_53 -3.40006 2.18860 0.72120 1 O 4.10737 * O_64 1.91450 2.59066 -2.55779 1 O 4.11329 * O_54 -3.88729 0.62094 1.30471 2 H 4.14715 * H_31 -3.50109 -2.34228 0.49473 1 O 4.24130 * O_62 3.46819 -1.71233 2.04428 3 Al 4.37487 * Al_14 -1.58614 -4.11771 -0.53061 1 O 4.44442 * O_38 3.03378 0.07130 -3.34935 1 O 4.51963 * O_60 3.85260 -2.34228 0.42223 1 O 4.52847 * O_62 2.41412 2.33470 3.07701 1 O 4.55486 * O_56 -0.39387 -2.19341 -3.97485 2 H 4.55693 * H_22 -2.61001 -2.01568 3.14514 1 O 4.55709 * O_34 3.95363 2.18860 0.64870 1 O 4.56530 * O_64 1.51458 -3.84912 -2.09011 3 Al 4.63446 * Al_10 -2.66762 3.35029 -1.84660 1 O 4.66375 * O_33 1.28420 -4.49994 -0.49949 1 O 4.70618 * O_50 -3.88550 -1.71233 2.11679 3 Al 4.74446 * Al_14 -4.41418 -0.03382 1.84963 1 O 4.78616 * O_59 -4.21990 -2.29539 -0.17519 2 H 4.80698 * H_29 -1.54258 3.77442 2.61510 2 H 4.84402 * H_19 -1.64708 0.95574 4.48042 1 O 4.86832 * O_37 -0.09243 2.79573 -3.99388 2 H 4.87603 * H_24 -0.21406 4.87730 0.23228 3 Al 4.88752 * Al_6 -0.33063 -0.03511 4.87899 3 Al 4.89030 * Al_5 -0.18742 -4.91027 0.30536 3 Al 4.92333 * Al_6 3.63909 -1.59587 -2.93761 3 Al 4.94159 * Al_16 -3.71460 -1.59587 -2.86510 3 Al 4.95519 * Al_16 0.19516 -3.80124 -3.21063 1 O 4.97953 * O_47 -0.87898 -1.64620 -4.64671 1 O 5.00744 * O_41 -0.10253 -4.59379 2.00867 1 O 5.01480 * O_45 -2.33329 3.41530 3.07342 1 O 5.15310 * O_36 3.55776 3.18137 1.97815 3 Al 5.16642 * Al_15 -0.33063 -0.03511 -5.18182 3 Al 5.19248 * Al_5 1.44007 -4.23288 2.73116 3 Al 5.23931 * Al_9 -2.06203 -4.74765 -1.14000 2 H 5.30016 * H_17 3.48525 0.61956 -4.02330 2 H 5.35890 * H_32 -3.79593 3.18137 2.05066 3 Al 5.36054 * Al_15 -4.31991 0.07130 -3.27685 1 O 5.42259 * O_60 2.64796 2.49847 4.03947 2 H 5.43795 * H_28 1.25756 5.28763 -0.57257 1 O 5.46519 * O_50 2.39981 4.87664 0.66450 2 H 5.47561 * H_27 4.99017 -1.43867 -1.88647 1 O 5.52543 * O_35 2.42645 -4.91093 0.73758 2 H 5.52710 * H_27 -1.07091 -4.18157 3.45782 2 H 5.53073 * H_20 -0.12916 5.19378 1.93559 1 O 5.54423 * O_45 -3.86844 0.61956 -3.95080 2 H 5.56394 * H_32 5.41390 0.00112 -1.38264 2 H 5.58767 * H_18 -2.08867 5.03993 -1.21308 2 H 5.58882 * H_17 3.35198 3.42112 -3.04021 3 Al 5.67298 * Al_13 2.70079 4.72377 1.61900 1 O 5.67710 * O_57 5.15328 2.37235 -0.60341 3 Al 5.70513 * Al_2 -0.87898 -1.64620 5.41410 1 O 5.72670 * O_41 -0.60278 3.38591 -4.58103 1 O 5.72831 * O_44 -2.06007 2.58641 4.70563 3 Al 5.75121 * Al_3 -2.23691 -2.59514 4.68045 3 Al 5.80044 * Al_1 -5.08882 -2.19979 -1.84949 1 O 5.84429 * O_55 -1.64708 0.95574 -5.58039 1 O 5.89636 * O_37 -1.61277 5.66986 -0.60369 1 O 5.92561 * O_38 5.44937 -2.34035 -0.47599 3 Al 5.94974 * Al_4 -5.62348 -1.34779 -1.46636 2 H 5.96576 * H_26 2.72743 -5.06380 1.69208 1 O 5.99534 * O_57 4.74368 -2.01568 3.07263 1 O 6.00054 * O_34 -4.00171 3.42112 -2.96771 3 Al 6.04360 * Al_13 -3.48245 -2.63781 -4.20139 1 O 6.06111 * O_63 4.68607 3.35029 -1.91911 1 O 6.07179 * O_33 5.94008 0.79614 -1.01587 1 O 6.07868 * O_39 -6.03836 -0.06276 -1.09089 1 O 6.13643 * O_51 -1.30665 -4.11200 4.42347 1 O 6.17923 * O_40 2.89143 -4.63097 -2.94581 1 O 6.20355 * O_58 -5.71259 0.93257 -2.46396 3 Al 6.29083 * Al_12 -2.06007 2.58641 -5.35518 3 Al 6.29375 * Al_3 1.03307 -0.14482 -6.21719 1 O 6.30410 * O_49 -4.93957 2.33470 3.14952 1 O 6.30632 * O_56 1.41343 5.55469 2.65808 3 Al 6.31805 * Al_9 3.26598 -4.01557 -3.65007 2 H 6.33359 * H_30 3.87124 -2.63781 -4.27389 1 O 6.34119 * O_63 -2.23691 -2.59514 -5.38036 3 Al 6.37862 * Al_1 -3.56016 2.81186 -4.55578 1 O 6.42934 * O_61 -5.81924 0.83302 2.60532 3 Al 6.43002 * Al_11 -0.60278 3.38591 5.47978 1 O 6.46960 * O_44 -0.39387 -2.19341 6.08596 2 H 6.48113 * H_22 1.48794 5.93845 -2.16319 3 Al 6.49297 * Al_10 -5.43919 2.59066 -2.48528 1 O 6.51713 * O_54 -5.43176 -2.48347 2.63126 1 O 6.52650 * O_53 0.16789 0.64853 6.50637 1 O 6.54076 * O_46 1.45824 -4.70265 4.35419 1 O 6.57270 * O_52 3.79353 2.81186 -4.62828 1 O 6.61199 * O_61 2.86479 5.15660 -3.01889 1 O 6.62655 * O_58 0.11198 -4.72254 -4.66272 3 Al 6.63746 * Al_8 -1.09755 5.60600 3.38474 2 H 6.63990 * H_20 -0.71616 -6.62240 0.25632 1 O 6.66594 * O_42 -0.09243 2.79573 6.06693 2 H 6.68074 * H_24 -4.70573 2.49847 4.11197 2 H 6.73012 * H_28 -4.08771 -4.01557 -3.57756 2 H 6.75523 * H_30 -1.51595 -6.01315 2.68818 2 H 6.75888 * H_19 5.02040 3.41530 3.00092 1 O 6.77305 * O_36 1.43161 5.08492 4.28111 1 O 6.79954 * O_52 0.16852 5.98633 -3.28371 1 O 6.82988 * O_47 -4.65290 4.72377 1.69151 1 O 6.84285 * O_57 0.08534 5.06503 -4.73580 3 Al 6.93467 * Al_8 6.75401 -1.56861 0.28097 1 O 6.93947 * O_43 -5.93746 -1.83807 3.19305 2 H 6.98767 * H_25 -4.95388 4.87664 0.73700 2 H 6.99040 * H_27 3.48525 0.61956 6.03751 2 H 6.99874 * H_32 -4.92724 -4.91093 0.81008 2 H 7.00365 * H_27 2.64796 2.49847 -6.02134 2 H 7.03638 * H_28 -4.46226 -4.63097 -2.87331 1 O 7.04369 * O_58 -4.62626 -5.06380 1.76459 1 O 7.08224 * O_57 -1.30665 -4.11200 -5.63734 1 O 7.09897 * O_40 5.76755 -4.11771 -0.60311 1 O 7.11224 * O_38 -3.56016 2.81186 5.50503 1 O 7.13349 * O_61 0.11198 -4.72254 5.39809 3 Al 7.17316 * Al_8 -6.95426 1.13643 1.34458 1 O 7.17364 * O_48 -0.58360 0.58530 7.12733 2 H 7.17510 * H_21 -2.64098 -6.43728 -1.77352 1 O 7.18044 * O_33 3.79353 2.81186 5.43253 1 O 7.19790 * O_61 5.29166 -4.74765 -1.21251 2 H 7.21193 * H_17 -3.86844 0.61956 6.11001 2 H 7.25816 * H_32 5.70661 0.95574 4.40792 1 O 7.27383 * O_37 -1.33328 5.67558 4.35039 1 O 7.27432 * O_40 -5.83911 -3.84912 -2.01760 3 Al 7.27885 * Al_10 -3.48245 -2.63781 5.85942 1 O 7.30878 * O_63 1.41623 -1.83807 -6.94027 2 H 7.31789 * H_25 6.61089 3.16517 0.11074 1 O 7.33038 * O_42 0.08534 5.06503 5.32501 3 Al 7.34966 * Al_8 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_7 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_7 -0.16801 -7.31409 0.77606 2 H 7.35706 * H_23 5.11678 -2.59514 4.60794 3 Al 7.35862 * Al_1 3.03378 0.07130 6.71146 1 O 7.36563 * O_60 5.81111 3.77442 2.54259 2 H 7.38106 * H_19 5.26502 5.03993 -1.28559 2 H 7.40095 * H_17 6.77009 0.58530 -3.00598 2 H 7.43053 * H_21 -6.32062 -0.14482 3.91613 1 O 7.43688 * O_49 -4.48890 5.15660 -2.94639 1 O 7.44459 * O_58 3.87124 -2.63781 5.78692 1 O 7.44533 * O_63 -2.30665 -6.37228 3.14650 1 O 7.47175 * O_36 5.29362 2.58641 4.63313 3 Al 7.49518 * Al_3 1.45824 -4.70265 -5.70662 1 O 7.53704 * O_52 -6.06949 -4.49994 -0.42698 1 O 7.56773 * O_50 3.23934 5.77200 -3.72315 2 H 7.59415 * H_30 7.15904 2.47349 0.63048 2 H 7.60050 * H_23 -2.61001 -2.01568 -6.91567 1 O 7.66170 * O_34 -1.93096 7.44722 -0.47656 3 Al 7.70823 * Al_4 1.53445 0.83302 -7.52800 3 Al 7.72782 * Al_11 -2.17377 -7.41522 -0.45783 3 Al 7.74083 * Al_2 2.41412 2.33470 -6.98380 1 O 7.74934 * O_56 1.64110 0.93257 7.52434 3 Al 7.75749 * Al_12 3.58440 -6.60620 2.05124 3 Al 7.79085 * Al_15 -5.91363 -4.23288 2.80367 3 Al 7.79415 * Al_9 3.37861 -6.36645 -2.96713 3 Al 7.79427 * Al_13 1.43161 5.08492 -5.77970 1 O 7.83012 * O_52 0.19516 -3.80124 6.85018 1 O 7.83661 * O_47 -0.57615 -6.40166 -4.50795 1 O 7.85079 * O_44 1.94113 -7.19691 -2.48471 1 O 7.85731 * O_54 -1.07091 -4.18157 -6.60299 2 H 7.88872 * H_20 -3.76929 -6.60620 2.12374 3 Al 7.89682 * Al_15 5.11678 -2.59514 -5.45287 3 Al 7.91517 * Al_1 7.75312 1.13643 1.19957 1 O 7.92725 * O_48 1.89529 7.30411 2.48567 1 O 7.94485 * O_53 -4.11435 5.77200 -3.65064 2 H 7.97314 * H_30 -7.54834 2.47349 0.77549 2 H 7.98103 * H_23 -4.70573 2.49847 -5.94884 2 H 7.98592 * H_28 * END