* FEFF8 input file generated 2025-06-06 15:55:14 * 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 <- absorber * 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_9 0.01818 -0.46977 1.62303 1 O 1.68975 * O_52 -1.54259 -0.36091 -0.72249 1 O 1.74122 * O_45 0.48186 1.74942 -0.17241 1 O 1.82274 * O_53 1.28736 -0.83092 -1.03908 1 O 1.85133 * O_57 0.98638 -0.67805 -1.99359 2 H 2.32531 * H_27 -0.02384 2.39481 0.38938 2 H 2.42638 * H_25 -2.51098 0.05131 0.72666 2 H 2.61451 * H_20 -1.62749 -0.67739 -2.42580 3 Al 2.99868 * Al_6 -1.32809 -0.48966 2.66693 3 Al 3.01928 * Al_8 -2.74671 0.12089 1.69231 1 O 3.22846 * O_40 -0.15587 -0.26706 -3.23065 1 O 3.24541 * O_50 2.14434 -2.37332 -0.67993 3 Al 3.27003 * Al_15 2.02813 2.52055 -0.68688 3 Al 3.30731 * Al_14 1.00069 -3.21999 0.41893 1 O 3.39782 * O_56 -2.95601 -1.78027 -0.04298 2 H 3.45097 * H_19 1.23453 -3.05622 1.38138 2 H 3.57390 * H_28 2.41253 1.89061 -2.30894 1 O 3.83743 * O_62 1.69373 1.93749 -2.97886 2 H 3.93652 * H_29 -1.60807 -3.08120 -1.95510 2 H 3.98775 * H_23 3.30361 2.21720 0.34147 1 O 3.99330 * O_34 -2.15623 -2.38952 -2.47484 1 O 4.06005 * O_42 -2.01621 -2.16878 2.82170 1 O 4.09032 * O_44 -2.03974 2.66427 -2.37769 1 O 4.11245 * O_43 1.82591 0.21731 3.67958 2 H 4.11345 * H_30 3.60697 -2.13939 0.34284 1 O 4.20771 * O_36 2.43118 1.59508 3.05576 1 O 4.21812 * O_63 -0.40699 4.08806 1.11246 1 O 4.25623 * O_49 -1.24491 0.43164 4.11902 1 O 4.32463 * O_47 -1.83394 2.03947 3.35480 2 H 4.33329 * H_22 -3.74672 -2.13939 0.41534 1 O 4.33445 * O_36 -2.31905 2.58668 2.68294 1 O 4.38942 * O_41 3.67672 1.63774 1.87678 3 Al 4.44103 * Al_1 -3.02620 0.11517 -3.26177 1 O 4.45088 * O_38 -3.67697 1.63774 1.94929 3 Al 4.47236 * Al_1 1.49944 4.19907 -0.95404 1 O 4.55968 * O_59 2.38010 -2.74283 2.77445 1 O 4.57007 * O_61 1.45136 -0.39809 4.38384 1 O 4.63497 * O_58 -4.05008 2.21720 0.41398 1 O 4.63578 * O_34 -1.50586 -2.75896 3.40885 2 H 4.63678 * H_24 2.54020 -3.36609 -2.00939 1 O 4.67128 * O_64 0.12102 -4.72167 -0.12527 3 Al 4.72488 * Al_11 -1.01400 -4.41826 -1.38601 1 O 4.74028 * O_48 4.39768 -1.78027 -0.11549 2 H 4.74577 * H_19 0.07451 0.38376 -4.82127 3 Al 4.83710 * Al_10 4.60698 0.12089 1.61980 1 O 4.88494 * O_40 4.84271 0.05131 0.65415 2 H 4.88696 * H_20 -3.34439 1.89253 -3.13464 3 Al 4.95909 * Al_4 -3.47350 -2.96828 2.04755 3 Al 5.00683 * Al_3 -1.77070 4.19777 2.14782 3 Al 5.03684 * Al_5 0.09439 5.06590 -0.19835 3 Al 5.07066 * Al_11 0.82481 2.03309 -4.65316 1 O 5.14448 * O_55 0.29015 2.88509 -4.27002 2 H 5.16150 * H_26 1.93855 -2.13357 4.36252 3 Al 5.22892 * Al_13 -1.44007 4.23288 -2.73116 3 Al 5.23931 * Al_7 -3.50210 -0.51476 -3.87117 2 H 5.24553 * H_17 0.07451 0.38376 5.23954 3 Al 5.25410 * Al_10 3.88019 -2.96828 1.97504 3 Al 5.26948 * Al_3 4.32749 0.11517 -3.33427 1 O 5.46423 * O_38 2.02634 4.85382 -1.49896 2 H 5.46923 * H_31 4.00930 1.89253 -3.20715 3 Al 5.47193 * Al_4 2.05297 -4.93375 -1.42588 2 H 5.53080 * H_31 3.85159 -0.51476 -3.94367 2 H 5.53645 * H_17 2.19902 2.63701 4.39204 3 Al 5.57490 * Al_16 -1.04064 5.36931 -1.45909 1 O 5.66051 * O_48 0.50107 -2.96403 4.84494 1 O 5.70175 * O_54 -0.12474 4.17012 -3.89456 1 O 5.70728 * O_51 -4.94116 1.89061 -2.23643 1 O 5.74378 * O_62 -5.20935 -2.37332 -0.60742 3 Al 5.75665 * Al_15 -3.61384 -3.18234 -3.18899 3 Al 5.77553 * Al_2 -3.06051 -4.59895 1.82234 1 O 5.81704 * O_37 -0.38036 -5.69951 1.18554 1 O 5.83391 * O_49 0.82481 2.03309 5.40765 1 O 5.83579 * O_55 1.52608 -5.58851 -0.88096 1 O 5.85973 * O_59 1.45136 -0.39809 -5.67697 1 O 5.87307 * O_58 5.81110 -0.36091 -0.79500 1 O 5.87632 * O_45 3.73985 -3.18234 -3.26150 3 Al 5.89501 * Al_2 -5.32556 2.52055 -0.61438 3 Al 5.92387 * Al_14 0.50107 -2.96403 -5.21587 1 O 6.02012 * O_54 3.27264 -2.20440 -4.57719 1 O 6.04319 * O_33 -4.92251 1.59508 3.12826 1 O 6.04660 * O_63 1.59371 4.30418 3.98029 1 O 6.07524 * O_60 -1.24491 0.43164 -5.94179 1 O 6.08613 * O_47 -4.81349 -3.36609 -1.93688 1 O 6.18480 * O_64 -6.06633 -0.83092 -0.96658 1 O 6.19879 * O_57 2.04519 4.85244 3.30634 2 H 6.21779 * H_32 5.03464 2.58668 2.61043 1 O 6.23321 * O_41 5.19746 -2.38952 -2.54735 1 O 6.26198 * O_42 -1.74406 -5.58980 2.22091 3 Al 6.26259 * Al_5 5.72620 -0.67739 -2.49831 3 Al 6.28409 * Al_6 -3.08714 5.18862 1.74926 1 O 6.28587 * O_37 -1.27218 4.88141 3.77520 1 O 6.30069 * O_46 -1.41343 -5.55469 -2.65808 3 Al 6.31805 * Al_7 2.07182 -4.93513 3.37943 2 H 6.32997 * H_32 -4.97359 -2.74283 2.84695 1 O 6.35334 * O_61 -1.24554 -4.90616 3.84829 1 O 6.35855 * O_46 5.33748 -2.16878 2.74919 1 O 6.38360 * O_44 1.93855 -2.13357 -5.69829 3 Al 6.38597 * Al_13 5.31395 2.66427 -2.45019 1 O 6.42961 * O_43 3.55011 2.79422 -4.61763 1 O 6.46014 * O_35 -4.08105 -2.20440 -4.50468 1 O 6.46579 * O_33 0.29015 2.88509 5.79079 2 H 6.47620 * H_26 4.29318 -4.59895 1.74984 1 O 6.53021 * O_37 -3.80358 2.79422 -4.54513 1 O 6.55233 * O_35 6.02560 -0.48966 2.59442 3 Al 6.57865 * Al_8 -2.82704 -4.75855 -3.60145 1 O 6.60351 * O_39 2.19902 2.63701 -5.66877 3 Al 6.62755 * Al_16 1.82591 0.21731 -6.38123 2 H 6.64088 * H_30 0.97405 6.56758 0.34585 1 O 6.64842 * O_56 -5.65996 1.93749 -2.90635 2 H 6.65101 * H_29 -5.52778 0.21731 3.75209 2 H 6.68444 * H_30 -6.36731 -0.67805 -1.92108 2 H 6.68527 * H_27 0.22767 -4.62213 4.86626 3 Al 6.71538 * Al_12 5.51975 2.03947 3.28229 2 H 6.73799 * H_22 3.27264 -2.20440 5.48362 1 O 6.75571 * O_33 -3.37985 4.23400 -4.04129 2 H 6.75886 * H_18 -0.09810 -5.61745 -3.82148 1 O 6.79478 * O_51 5.74562 -3.08120 -2.02760 2 H 6.82767 * H_23 -2.02366 4.81818 4.39617 2 H 6.82908 * H_21 -0.15587 -0.26706 6.83016 1 O 6.83716 * O_50 -2.85368 5.02903 -3.67453 1 O 6.85104 * O_39 4.26655 5.18862 1.67675 1 O 6.92363 * O_37 0.22767 -4.62213 -5.19455 3 Al 6.95695 * Al_12 1.20789 6.73135 1.30830 2 H 6.96288 * H_28 -1.99702 -4.96939 4.46925 2 H 6.97547 * H_21 -6.11916 -3.05622 1.45389 2 H 6.99274 * H_28 1.62035 -5.48339 4.05337 1 O 7.00878 * O_60 0.20103 5.16545 4.79318 3 Al 7.04960 * Al_12 3.55011 2.79422 5.44318 1 O 7.07383 * O_35 -6.87183 1.74942 -0.09991 1 O 7.09172 * O_53 3.97384 4.23400 -4.11380 2 H 7.11628 * H_18 -3.50210 -0.51476 6.18964 2 H 7.13031 * H_17 -6.35300 -3.21999 0.49144 1 O 7.13936 * O_56 -1.63471 6.70637 -2.02818 2 H 7.19452 * H_23 2.51357 6.42148 -2.08247 1 O 7.20348 * O_64 -4.08105 -2.20440 5.55613 1 O 7.23774 * O_33 -1.83394 2.03947 -6.70601 2 H 7.24523 * H_22 3.85159 -0.51476 6.11714 2 H 7.24701 * H_17 -5.85425 4.19907 -0.88153 1 O 7.25820 * O_59 -3.80358 2.79422 5.51568 1 O 7.25931 * O_35 5.84783 -2.75896 3.33635 2 H 7.27600 * H_24 5.58300 4.19777 2.07532 3 Al 7.28684 * Al_5 -5.15467 2.63701 4.46455 3 Al 7.31140 * Al_16 -5.41514 -2.13357 4.43502 3 Al 7.31747 * Al_13 6.10878 0.43164 4.04651 1 O 7.34015 * O_47 -5.32735 4.85382 -1.42645 2 H 7.34677 * H_31 7.35369 0.00000 -0.07251 3 Al 7.35405 * Al_9 -7.35369 0.00000 0.07251 3 Al 7.35405 * Al_9 -1.50586 -2.75896 -6.65196 2 H 7.35717 * H_24 -5.30072 -4.93375 -1.35337 2 H 7.36689 * H_31 0.20103 5.16545 -5.26763 3 Al 7.38039 * Al_12 -5.90233 -0.39809 4.45634 1 O 7.40641 * O_58 0.00280 -7.39276 0.46246 2 H 7.40721 * H_25 -3.02620 0.11517 6.79904 1 O 7.44299 * O_38 -0.12474 4.17012 6.16625 1 O 7.44501 * O_51 4.52665 -4.75855 -3.67395 1 O 7.52544 * O_39 -1.32809 -0.48966 -7.39388 3 Al 7.52815 * Al_8 1.69373 1.93749 7.08195 2 H 7.53503 * H_29 -7.33551 -0.46977 1.69554 1 O 7.54356 * O_52 7.37187 -0.46977 1.55052 1 O 7.54780 * O_52 2.05476 -7.26702 -0.61380 3 Al 7.57683 * Al_14 2.43118 1.59508 -7.00505 1 O 7.58457 * O_63 -3.35322 -5.55357 -3.96821 2 H 7.60479 * H_18 1.59371 4.30418 -6.08052 1 O 7.61830 * O_60 -2.02366 4.81818 -5.66464 2 H 7.70702 * H_21 7.32985 2.39481 0.31688 2 H 7.71766 * H_25 4.50001 5.02903 -3.74703 1 O 7.71890 * O_39 -1.99702 -4.96939 -5.59156 2 H 7.74264 * H_21 2.11770 7.41425 -0.75301 3 Al 7.74744 * Al_15 -2.01311 -7.12330 -2.30461 1 O 7.75276 * O_43 -7.37753 2.39481 0.46189 2 H 7.77023 * H_25 5.91363 4.23288 -2.80367 3 Al 7.79415 * Al_7 -2.01621 -2.16878 -7.23911 1 O 7.82135 * O_44 -1.62749 -0.67739 7.63501 3 Al 7.83587 * Al_6 6.33969 -4.41826 -1.45851 1 O 7.86383 * O_48 2.35346 7.04474 2.70136 1 O 7.90345 * O_61 -3.50013 6.81929 1.97447 3 Al 7.91531 * Al_3 -3.34439 1.89253 6.92617 3 Al 7.92076 * Al_4 7.19782 -0.26706 -3.30316 1 O 7.92407 * O_50 -1.53249 7.02861 3.33577 2 H 7.92952 * H_24 -5.30850 4.85244 3.37885 2 H 7.94626 * H_32 4.00048 -5.55357 -4.04072 2 H 7.94817 * H_18 4.32749 0.11517 6.72654 1 O 7.99917 * O_38 * END