* 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 * 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 <- absorber * 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_13 -1.43748 -0.83046 0.48242 1 O 1.72879 * O_54 1.33410 -0.07083 1.12111 1 O 1.74405 * O_33 0.44155 -0.60926 -1.58807 1 O 1.75731 * O_61 -0.48719 1.73548 0.02132 1 O 1.80269 * O_58 -0.11263 2.35088 -0.68294 2 H 2.45066 * H_30 0.13328 -2.80156 -0.98309 2 H 2.97203 * H_32 1.91305 1.61881 1.75462 2 H 3.05924 * H_17 -1.71088 -2.48855 0.50374 3 Al 3.06166 * Al_12 1.94164 -0.83471 -2.38747 3 Al 3.18853 * Al_3 -0.70402 -0.92265 -2.98113 2 H 3.19907 * H_28 1.80131 -1.04877 2.43680 3 Al 3.20665 * Al_2 -1.86403 2.51734 0.87702 3 Al 3.25281 * Al_10 -0.31820 -3.34982 -0.30914 1 O 3.37907 * O_60 -3.44440 -0.62539 -0.95366 2 H 3.62829 * H_24 -2.09441 1.86651 2.46764 1 O 3.73627 * O_50 -1.92037 1.66380 -2.73949 1 O 3.73642 * O_52 3.39893 -0.03521 -1.61332 1 O 3.76255 * O_44 0.60166 -1.23252 3.68891 1 O 3.93562 * O_64 0.49263 3.72865 -1.30676 1 O 3.98160 * O_63 -3.26664 1.64391 -1.69559 3 Al 4.03093 * Al_8 2.38894 2.24874 2.36402 1 O 4.04382 * O_38 3.90929 -0.62539 -1.02617 2 H 4.08982 * H_24 -0.95216 1.45552 3.70471 2 H 4.09268 * H_27 -3.18345 2.56521 -0.24350 1 O 4.09560 * O_47 -0.93786 -1.08642 -3.94359 1 O 4.19664 * O_56 2.58810 -2.62497 2.02434 1 O 4.20556 * O_39 -3.95476 -0.03521 -1.54082 1 O 4.24446 * O_44 -3.18409 -2.77259 -0.51423 1 O 4.25325 * O_46 2.35464 -2.46538 -2.61268 1 O 4.29517 * O_37 2.06193 -3.42000 1.65757 2 H 4.32383 * H_18 1.66843 -0.00582 -4.01968 1 O 4.35218 * O_36 -1.11374 4.16666 1.04514 1 O 4.43777 * O_55 2.66843 2.25446 -2.74271 1 O 4.44135 * O_40 3.41812 -2.83582 0.03423 2 H 4.44146 * H_21 -2.03665 -3.48387 1.87681 1 O 4.45059 * O_51 3.25892 -0.25595 3.15095 1 O 4.54032 * O_42 4.08706 1.64391 -1.76810 3 Al 4.74686 * Al_8 0.26048 4.77058 0.02952 3 Al 4.77778 * Al_16 1.73817 3.77131 -2.48574 3 Al 4.83973 * Al_1 -3.93557 -2.83582 0.10673 2 H 4.85201 * H_21 -0.65118 1.30265 4.65921 1 O 4.88151 * O_57 -0.24482 4.07106 2.71943 2 H 4.90192 * H_29 4.17024 2.56521 -0.31601 1 O 4.90622 * O_47 0.28711 -5.01699 0.10261 3 Al 5.02625 * Al_16 0.20579 -0.23975 5.01837 3 Al 5.02830 * Al_15 4.16960 -2.77259 -0.58674 1 O 5.04154 * O_46 0.20579 -0.23975 -5.04244 3 Al 5.05233 * Al_15 -3.56603 1.45618 3.27249 3 Al 5.05433 * Al_6 0.11443 -2.80018 4.27242 2 H 5.10956 * H_31 2.45913 0.35330 -4.47801 2 H 5.12100 * H_19 2.07076 4.02610 2.49114 3 Al 5.16753 * Al_4 3.78766 1.45618 3.19998 3 Al 5.16785 * Al_6 2.90417 2.18488 -3.70836 2 H 5.19229 * H_20 -4.09478 -0.25595 3.22345 1 O 5.21760 * O_42 -1.93855 2.13357 -4.36252 3 Al 5.22892 * Al_9 -3.54662 -0.94763 3.74320 2 H 5.24290 * H_23 -1.62176 -4.76891 1.50135 2 H 5.25611 * H_26 1.63820 -4.85978 1.15374 1 O 5.25665 * O_35 0.47399 4.02418 3.38936 1 O 5.28265 * O_62 1.61156 4.92779 1.08066 1 O 5.29604 * O_35 -2.31890 -3.56594 -3.17698 1 O 5.30908 * O_49 3.80707 -0.94763 3.67069 2 H 5.37268 * H_23 -1.64840 5.01866 1.42827 2 H 5.47212 * H_26 -3.68261 -3.45623 -2.14161 3 Al 5.48577 * Al_5 -1.81752 -2.58810 -4.48778 3 Al 5.49016 * Al_11 3.67108 -3.45623 -2.21412 3 Al 5.50679 * Al_5 -0.65118 1.30265 -5.40160 1 O 5.59448 * O_57 3.58120 4.17304 -1.08023 2 H 5.60412 * H_22 -3.35198 -3.42112 3.04021 3 Al 5.67298 * Al_7 -2.95255 -2.28469 4.31229 1 O 5.70378 * O_48 -3.77249 4.17304 -1.00772 2 H 5.71502 * H_22 -4.76559 -2.62497 2.09685 1 O 5.83079 * O_39 -1.08710 -5.62091 1.11822 1 O 5.83325 * O_55 -4.68526 2.25446 -2.67021 1 O 5.84502 * O_40 3.09609 4.72025 -1.75208 1 O 5.91070 * O_41 -0.41247 -3.45493 4.81733 1 O 5.94251 * O_59 -5.41205 -0.83471 -2.31497 3 Al 5.94525 * Al_3 -5.44064 1.61881 1.82713 2 H 5.96318 * H_17 -4.96475 2.24874 2.43652 1 O 5.97011 * O_38 5.91621 -0.83046 0.40992 1 O 5.98826 * O_54 4.00171 -3.42112 2.96771 3 Al 6.04360 * Al_7 5.25928 1.86651 2.39514 1 O 6.07294 * O_50 1.36507 4.35078 -4.02105 1 O 6.07959 * O_34 5.48966 2.51734 0.80451 3 Al 6.09266 * Al_10 2.45913 0.35330 5.58280 2 H 6.11063 * H_19 -4.99905 -2.46538 -2.54018 1 O 6.12545 * O_37 -6.01959 -0.07083 1.19361 1 O 6.13720 * O_33 -1.45669 3.88299 -4.53493 1 O 6.14533 * O_53 -4.44952 2.18488 -3.63586 2 H 6.14747 * H_20 5.64281 -2.48855 0.43124 3 Al 6.18225 * Al_12 -5.55238 -1.04877 2.50930 3 Al 6.18268 * Al_2 3.12273 -5.06732 -1.67900 1 O 6.18452 * O_41 0.51927 -6.05892 -1.23368 1 O 6.20501 * O_63 1.66843 -0.00582 6.04113 1 O 6.26729 * O_36 -0.93786 -1.08642 6.11722 1 O 6.28333 * O_56 -0.41247 -3.45493 -5.24348 1 O 6.29291 * O_59 -3.48114 1.77266 4.97580 1 O 6.32607 * O_45 -1.96238 4.52838 -3.97313 2 H 6.33585 * H_25 5.43332 1.66380 -2.81199 1 O 6.34007 * O_52 -0.21818 -5.71651 2.79252 2 H 6.36586 * H_29 -1.93855 2.13357 5.69829 3 Al 6.38597 * Al_9 -1.81752 -2.58810 5.57303 3 Al 6.40783 * Al_11 -3.48114 1.77266 -5.08501 1 O 6.41233 * O_45 0.11443 -2.80018 -5.78839 2 H 6.43114 * H_31 -0.34483 6.43775 -0.38222 1 O 6.45830 * O_60 3.87255 1.77266 4.90329 1 O 6.49471 * O_45 0.60166 -1.23252 -6.37190 1 O 6.51784 * O_64 4.40114 -2.28469 4.23978 1 O 6.52423 * O_48 -5.29176 -3.42000 1.73008 2 H 6.53393 * H_18 -4.25760 4.72025 -1.67958 1 O 6.57487 * O_41 -0.95216 1.45552 -6.35610 2 H 6.58978 * H_27 -4.89456 0.35330 -4.40550 2 H 6.59469 * H_19 5.31704 -3.48387 1.80431 1 O 6.60786 * O_51 2.09739 -5.76147 2.56423 3 Al 6.64596 * Al_4 3.87255 1.77266 -5.15752 1 O 6.68872 * O_45 3.37540 4.79784 3.24810 1 O 6.70543 * O_43 1.76481 -6.01626 -2.41266 3 Al 6.71795 * Al_1 0.50062 -5.76339 3.46244 1 O 6.74209 * O_62 3.60784 -5.61453 -1.00714 2 H 6.74936 * H_22 -4.23096 -5.06732 -1.60650 1 O 6.79409 * O_41 -3.74585 -5.61453 -0.93464 2 H 6.81380 * H_22 -1.93575 -5.25919 -3.90005 2 H 6.82764 * H_25 0.08958 4.65413 5.01141 3 Al 6.83982 * Al_14 -2.95255 -2.28469 -5.74852 1 O 6.85441 * O_48 1.39170 -5.43680 -3.94796 1 O 6.86163 * O_34 0.08958 4.65413 -5.04940 3 Al 6.86770 * Al_14 2.03529 6.36757 1.58449 2 H 6.87015 * H_18 -2.06328 6.30370 1.80373 1 O 6.87366 * O_51 3.40204 -4.98973 3.32118 1 O 6.89214 * O_43 -1.45669 3.88299 5.52588 1 O 6.90904 * O_53 -5.68527 -0.00582 -3.94718 1 O 6.92116 * O_36 5.03479 -3.56594 -3.24948 1 O 6.97310 * O_49 -3.97829 4.79784 3.32060 1 O 7.06204 * O_43 0.10664 6.98601 -1.05617 2 H 7.06621 * H_32 6.86650 1.73548 -0.05119 1 O 7.08261 * O_58 -6.91214 -0.60926 -1.51556 1 O 7.10252 * O_61 -5.28293 4.02610 2.56365 3 Al 7.11978 * Al_4 0.11622 -5.13344 -4.97632 3 Al 7.15049 * Al_14 -0.70402 -0.92265 7.07968 2 H 7.17417 * H_28 -5.61552 3.77131 -2.41323 3 Al 7.18196 * Al_1 -3.95165 -4.98973 3.39369 1 O 7.21319 * O_43 0.11622 -5.13344 5.08449 3 Al 7.22619 * Al_14 -3.54662 -0.94763 -6.31761 2 H 7.30676 * H_23 5.41514 2.13357 -4.43502 3 Al 7.31747 * Al_9 2.90417 2.18488 6.35245 2 H 7.31857 * H_20 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_13 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_13 6.64967 -0.92265 -3.05364 2 H 7.37524 * H_28 -2.34554 6.22164 -3.25006 1 O 7.40089 * O_49 -0.08600 -7.43669 -0.60985 2 H 7.46215 * H_30 -4.89456 0.35330 5.65531 2 H 7.48759 * H_19 3.80707 -0.94763 -6.39012 2 H 7.49836 * H_23 6.40153 1.45552 3.63220 2 H 7.50273 * H_27 -1.73751 7.29902 0.43066 3 Al 7.51532 * Al_12 -1.43005 -5.90458 -4.46185 1 O 7.53772 * O_53 -1.83740 -7.27024 0.95010 3 Al 7.55877 * Al_10 6.23995 4.16666 0.97263 1 O 7.56598 * O_55 1.36507 4.35078 6.03976 1 O 7.56779 * O_34 5.73193 -4.76891 1.42884 2 H 7.59204 * H_26 -5.71549 -4.85978 1.22625 1 O 7.60184 * O_35 5.53617 -2.58810 -4.56029 3 Al 7.62520 * Al_11 3.25892 -0.25595 -6.90986 1 O 7.64410 * O_42 6.41583 -1.08642 -4.01609 1 O 7.64671 * O_56 4.40114 -2.28469 -5.82103 1 O 7.64684 * O_48 7.24106 2.35088 -0.75544 2 H 7.65051 * H_30 -5.74213 4.92779 1.15317 1 O 7.65408 * O_35 3.64445 6.33134 -2.28720 3 Al 7.65501 * Al_5 -3.70924 6.33134 -2.21469 3 Al 7.66480 * Al_5 5.70529 5.01866 1.35576 2 H 7.71851 * H_26 3.39148 6.95175 -0.03885 2 H 7.73502 * H_21 -3.21072 7.01498 -0.58731 1 O 7.73716 * O_46 -1.92037 1.66380 7.32132 1 O 7.74970 * O_52 -3.37861 6.36645 2.96713 3 Al 7.79427 * Al_7 -7.22041 -2.80156 -0.91059 2 H 7.79822 * H_32 7.03549 -3.34982 -0.38165 1 O 7.80161 * O_60 -3.56603 1.45618 -6.78832 3 Al 7.80502 * Al_6 0.47399 4.02418 -6.67145 1 O 7.80557 * O_62 -6.75203 -1.23252 3.76141 1 O 7.82670 * O_64 -1.96238 4.52838 6.08768 2 H 7.83690 * H_25 -7.46632 2.35088 -0.61043 2 H 7.85145 * H_30 2.56147 7.16260 1.95126 1 O 7.85311 * O_39 -3.15682 -7.22236 -0.17042 1 O 7.88398 * O_47 1.80131 -1.04877 -7.62401 3 Al 7.90381 * Al_2 -6.86106 3.72865 -1.23426 1 O 7.90572 * O_63 -0.43911 6.33264 4.74425 1 O 7.92484 * O_59 1.94164 -0.83471 7.67334 3 Al 7.95907 * Al_3 3.78766 1.45618 -6.86083 3 Al 7.97106 * Al_6 -4.09478 -0.25595 -6.83736 1 O 7.97384 * O_42 7.79524 -0.60926 -1.66058 1 O 7.99340 * O_61 * END