* 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 
*   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 
*

*  <central> <edge> edge energy = <eedge> 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