* 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 
*  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   <- absorber
*  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_16
   0.23215  -1.04193  -1.33629  1   O   1.71032  * O_63
   1.35109   0.15721   1.05114  1   O   1.71902  * O_35
  -1.37422  -0.60392   1.01561  1   O   1.81236  * O_55
  -0.60531   1.66717  -0.41175  1   O   1.82082  * O_60
  -1.90888   0.24808   1.39874  2   H   2.37946  * H_26
  -0.15384   2.21543  -1.08570  2   H   2.47195  * H_32
  -0.37311  -2.41970  -0.71246  2   H   2.54986  * H_30
  -0.50529  -0.69952   2.68991  2   H   2.82494  * H_29
   1.77482   1.59699   1.55497  2   H   2.84926  * H_18
   1.47769  -0.99927  -2.51526  3   Al  3.08361  * Al_1
  -0.74766  -3.03510  -0.00821  1   O   3.12585  * O_58
   1.81028  -0.74448   2.46162  3   Al  3.14499  * Al_4
  -2.12451  -2.25325   0.84750  3   Al  3.21075  * Al_10
  -1.99799   2.52844   0.40114  3   Al  3.24744  * Al_12
  -2.32376   1.53312   1.77421  1   O   3.30123  * O_51
   2.83562  -0.05033  -1.78161  1   O   3.34924  * O_41
   0.21351  -0.74640   3.35983  1   O   3.44836  * O_62
   3.32073  -0.59754  -1.10975  2   H   3.55188  * H_22
   3.13101   2.18117  -0.06838  2   H   3.81646  * H_21
   2.30099   2.39202   1.92174  1   O   3.83528  * O_39
   1.65257  -3.15177   1.72510  2   H   3.95482  * H_17
   2.12846  -2.52184   2.33449  1   O   4.04226  * O_38
  -3.44393  -2.20537  -0.27302  1   O   4.09864  * O_47
  -3.47120   2.24440  -0.61684  1   O   4.17936  * O_46
  -4.03296  -0.59754  -1.03724  2   H   4.20687  * H_22
   1.10459  -0.41981  -4.05057  1   O   4.21942  * O_34
   2.06752   2.55161  -2.71529  1   O   4.26124  * O_37
   3.38397   1.56076  -2.31672  3   Al  4.38799  * Al_5
  -2.60601   1.45105  -3.27958  1   O   4.43312  * O_49
   2.40795  -2.51612  -2.77224  1   O   4.45134  * O_40
  -2.35489  -2.90407   2.43812  1   O   4.46358  * O_50
   3.11493   0.02726   3.21857  1   O   4.47914  * O_43
   3.90976  -2.20537  -0.34553  1   O   4.50214  * O_47
   3.88249   2.24440  -0.68934  1   O   4.53721  * O_46
  -1.72459   4.18653   0.37982  1   O   4.54374  * O_54
  -2.22286  -0.24220  -4.00266  2   H   4.58487  * H_25
  -2.18085  -3.10678  -2.76901  1   O   4.69847  * O_52
   0.15444   4.40773  -1.69068  1   O   4.72338  * O_61
  -0.17269   2.21681   4.16981  2   H   4.72561  * H_31
  -4.22268   2.18117   0.00413  2   H   4.75274  * H_21
  -0.26048  -4.77058  -0.02952  3   Al  4.77778  * Al_13
  -3.96972   1.56076  -2.24422  3   Al  4.81987  * Al_5
  -4.51807  -0.05033  -1.70910  1   O   4.83079  * O_41
   1.51419   3.96822   2.33419  3   Al  4.84644  * Al_2
  -3.63909   1.59587   2.93761  3   Al  4.94159  * Al_7
   3.71460   1.59587   2.86510  3   Al  4.95519  * Al_7
  -1.71716  -0.88759  -4.56445  1   O   4.95688  * O_53
  -0.17090  -0.11645   4.98189  3   Al  4.98618  * Al_14
  -0.69958   1.56206   4.71473  1   O   5.01579  * O_59
  -3.52711  -3.12667  -1.72512  3   Al  5.01922  * Al_8
  -0.28711   5.01699  -0.10261  3   Al  5.02625  * Al_13
   1.07362  -4.84141   1.09158  1   O   5.07774  * O_33
  -0.17090  -0.11645  -5.07892  3   Al  5.08313  * Al_14
  -1.21264  -3.31506   3.67518  2   H   5.09579  * H_27
   1.65453   4.18228  -2.49008  3   Al  5.14096  * Al_3
   1.04698   4.94616   1.01850  1   O   5.15733  * O_33
  -0.99113   4.09434  -3.08374  2   H   5.22067  * H_28
   0.31454   3.78447   3.58630  1   O   5.22329  * O_64
   2.64369  -2.58570  -3.73789  2   H   5.25802  * H_20
   3.82658  -3.12667  -1.79762  3   Al  5.25835  * Al_8
  -4.23877   0.02726   3.29108  1   O   5.36648  * O_43
   5.02993   1.53312   1.70170  1   O   5.52688  * O_51
  -2.19902  -2.63701  -4.39204  3   Al  5.57490  * Al_9
  -2.10464   2.42889  -4.59039  3   Al  5.60363  * Al_11
   5.44481   0.24808   1.32624  2   H   5.60950  * H_26
  -0.69958   1.56206  -5.34608  1   O   5.61338  * O_59
   0.18107  -5.37984  -1.61760  1   O   5.62068  * O_61
   5.22918  -2.25325   0.77499  3   Al  5.74648  * Al_10
  -1.22497   3.93057  -4.04619  1   O   5.77249  * O_56
   3.52718  -3.31440   3.17046  3   Al  5.78602  * Al_6
   3.62217   4.39160  -1.12878  2   H   5.80349  * H_24
  -1.71716  -0.88759   5.49636  1   O   5.82635  * O_53
  -0.91166  -3.46793   4.62969  1   O   5.85591  * O_57
  -3.73152   4.39160  -1.05627  2   H   5.85885  * H_24
  -1.69796  -5.60104   0.45290  1   O   5.87025  * O_54
   5.35570   2.52844   0.32863  3   Al  5.93165  * Al_12
  -5.05270   2.39202   1.99424  1   O   5.93536  * O_39
   3.13845  -4.80579  -1.64285  1   O   5.97030  * O_44
  -3.23966   2.73230   4.20968  1   O   5.97347  * O_48
   4.74768   1.45105  -3.35209  1   O   5.99020  * O_49
  -3.82651  -3.31440   3.24297  3   Al  6.01201  * Al_6
  -5.57887   1.59699   1.62748  2   H   6.02685  * H_18
   5.97947  -0.60392   0.94311  1   O   6.08344  * O_55
  -6.00261   0.15721   1.12364  1   O   6.10889  * O_35
   3.11182   4.98178  -1.71593  1   O   6.11931  * O_44
   1.10459  -0.41981   6.01024  1   O   6.12530  * O_34
  -5.54341  -0.74448   2.53413  3   Al  6.14048  * Al_4
  -4.94574  -2.51612  -2.69973  1   O   6.17088  * O_40
   4.99880  -2.90407   2.36561  1   O   6.24642  * O_50
  -5.22523  -2.52184   2.40700  1   O   6.28143  * O_38
  -0.17269   2.21681  -5.89100  2   H   6.29666  * H_31
   1.68117  -5.60529  -2.41700  3   Al  6.33147  * Al_3
  -2.10464   2.42889   5.47042  3   Al  6.34464  * Al_11
   2.97180   4.76104   3.04834  1   O   6.38682  * O_42
   1.40795  -4.77640  -4.04921  1   O   6.41813  * O_36
  -5.28617   2.55161  -2.64278  1   O   6.43728  * O_37
  -5.87600  -0.99927  -2.44276  3   Al  6.44150  * Al_1
   4.11403   2.73230   4.13717  1   O   6.44258  * O_48
   3.51996   4.06936   3.56808  2   H   6.45608  * H_23
  -2.22286  -0.24220   6.05815  2   H   6.45763  * H_25
   1.54083  -5.81935   2.40727  3   Al  6.48336  * Al_2
  -4.71000  -2.58570  -3.66538  2   H   6.50423  * H_20
  -0.91166  -3.46793  -5.43112  1   O   6.50805  * O_57
  -0.96449  -5.69323  -3.01066  2   H   6.51208  * H_28
   5.13083  -0.24220  -4.07517  2   H   6.55675  * H_25
  -4.21524  -4.80579  -1.57034  1   O   6.58254  * O_44
   3.64881  -5.39597  -1.05569  2   H   6.59885  * H_24
  -3.70488  -5.39597  -0.98319  2   H   6.61886  * H_24
  -2.19902  -2.63701   5.66877  3   Al  6.62755  * Al_9
   2.99844  -5.02653   3.12142  1   O   6.63324  * O_42
   1.38131   5.01117  -4.12229  1   O   6.63423  * O_36
   5.17285  -3.10678  -2.84152  1   O   6.66968  * O_52
  -3.83373   4.06936   3.64059  2   H   6.67166  * H_23
   2.19865  -4.41728  -4.50753  2   H   6.68313  * H_19
   0.21351  -0.74640  -6.70098  1   O   6.74580  * O_62
  -4.24187   4.98178  -1.64342  1   O   6.74629  * O_44
  -5.70112  -3.15177   1.79760  2   H   6.75780  * H_17
   3.61208  -2.99792   4.87377  1   O   6.76670  * O_45
  -0.77430   6.75247  -0.08129  1   O   6.79720  * O_58
  -0.08132   4.77724   4.91576  3   Al  6.85517  * Al_15
  -3.74161  -2.99792   4.94628  1   O   6.88860  * O_45
   6.74838   1.66717  -0.48425  1   O   6.96811  * O_60
   3.61208  -2.99792  -5.18704  1   O   6.99571  * O_45
  -3.74161  -2.99792  -5.11453  1   O   7.01040  * O_45
  -0.08132   4.77724  -5.14505  3   Al  7.02141  * Al_15
   5.62910   4.18653   0.30731  1   O   7.02198  * O_54
   1.62593   6.63580   1.65202  2   H   7.02898  * H_17
   0.34118  -6.00310   3.65938  1   O   7.03880  * O_64
  -0.05469  -5.01033   4.98884  3   Al  7.07071  * Al_15
  -0.05469  -5.01033  -5.07197  3   Al  7.12960  * Al_15
  -1.19834  -5.85700  -3.97311  1   O   7.17816  * O_56
  -4.38189   4.76104   3.12085  1   O   7.18388  * O_42
  -3.23966   2.73230  -5.85113  1   O   7.22472  * O_48
   6.60603  -3.03510  -0.08071  1   O   7.27035  * O_58
  -1.22497   3.93057   6.01462  1   O   7.28873  * O_56
  -1.21264  -3.31506  -6.38563  2   H   7.29632  * H_27
  -7.12154  -1.04193  -1.26378  1   O   7.30747  * O_63
   5.15467  -2.63701  -4.46455  3   Al  7.31140  * Al_9
   2.64369  -2.58570   6.32292  2   H   7.32491  * H_20
   5.63653  -0.88759  -4.63696  1   O   7.35253  * O_53
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_16
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_16
   6.84840  -0.69952   2.61740  2   H   7.36483  * H_29
  -4.35525  -5.02653   3.19393  1   O   7.37804  * O_42
   2.17202   5.37029  -4.58061  2   H   7.38510  * H_19
  -2.60601   1.45105   6.78123  1   O   7.40823  * O_49
  -6.24910  -0.41981  -3.97806  1   O   7.41974  * O_34
  -0.39975   7.36787  -0.78554  2   H   7.42040  * H_30
  -0.50529  -0.69952  -7.37090  2   H   7.42124  * H_29
   2.19865  -4.41728   5.55328  2   H   7.42869  * H_19
   5.24906   2.42889  -4.66290  3   Al  7.42931  * Al_11
   6.98058  -2.41970  -0.78497  2   H   7.42964  * H_30
  -5.83950   3.96822   2.40670  3   Al  7.45913  * Al_2
  -5.69916   4.18228  -2.41757  3   Al  7.47105  * Al_3
   0.31454   3.78447  -6.47451  1   O   7.50603  * O_64
  -1.23928   6.47251   3.60210  2   H   7.51029  * H_27
   3.11493   0.02726  -6.84224  1   O   7.51796  * O_43
  -1.97136  -7.25913   0.47422  3   Al  7.53699  * Al_12
  -2.20748   6.68079  -2.84209  1   O   7.58837  * O_52
   7.19985   2.21543  -1.15820  2   H   7.62151  * H_32
  -0.12720  -7.57214  -1.01262  2   H   7.64061  * H_32
   3.54659  -5.71821   3.64116  2   H   7.65078  * H_23
  -2.38153   6.88350   2.36504  1   O   7.65818  * O_50
   4.11403   2.73230  -5.92364  1   O   7.71234  * O_48
   1.47769  -0.99927   7.54555  3   Al  7.75354  * Al_1
  -3.55375   6.66090  -1.79820  3   Al  7.76082  * Al_8
   7.58584  -1.04193  -1.40879  1   O   7.78559  * O_63
   1.40795  -4.77640   6.01160  1   O   7.80613  * O_36
  -3.80710  -5.71821   3.71367  2   H   7.80918  * H_23
   1.81028  -0.74448  -7.59919  3   Al  7.84723  * Al_4
  -0.93830   6.31964   4.55660  1   O   7.84735  * O_57
   6.14105  -3.31506   3.60268  2   H   7.85375  * H_27
   5.63653  -0.88759   5.42385  1   O   7.87251  * O_53
  -2.15115   7.53433   0.77441  3   Al  7.87358  * Al_10
   5.13083  -0.24220   5.98564  2   H   7.88746  * H_25
   1.38131   5.01117   5.93852  1   O   7.89214  * O_36
  -7.50753   2.21543  -1.01319  2   H   7.89289  * H_32
   3.79994   6.66090  -1.87070  3   Al  7.89346  * Al_8
   2.10183   7.26573   2.26141  1   O   7.89446  * O_38
   5.24906   2.42889   5.39791  3   Al  7.91136  * Al_11
  -7.14018  -0.74640   3.43234  1   O   7.95740  * O_62
   5.65573  -5.60104   0.38039  1   O   7.96892  * O_54
   2.17202   5.37029   5.48020  2   H   7.97435  * H_19
   2.09416  -7.23596  -2.64221  1   O   7.98285  * O_37
   3.50054   6.47317   3.09738  3   Al  7.98433  * Al_6
  -4.23877   0.02726  -6.76973  1   O   7.98731  * O_43

* END