* FEFF8 input file generated 2025-06-06 15:53:43
*   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   <- absorber
*  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_11
  -0.50138  -0.97784   1.31081  1   O   1.71049  * O_49
  -1.13503   0.30341  -1.26074  1   O   1.72331  * O_48
   1.40505  -0.86684  -0.75569  1   O   1.81567  * O_59
   0.87966   1.50168   0.54420  1   O   1.82346  * O_56
   1.93195  -0.21208  -1.30061  2   H   2.33859  * H_31
   1.11351   1.66545   1.50665  2   H   2.50671  * H_28
  -0.11823  -2.67109   0.58773  2   H   2.73754  * H_25
  -1.72910   1.64046  -1.82983  2   H   3.00486  * H_23
  -1.53445  -0.83302  -2.53281  3   Al  3.07630  * Al_7
  -1.86508  -0.86814   2.34617  3   Al  3.12037  * Al_5
   2.02331   2.34835  -0.55466  3   Al  3.14900  * Al_15
   1.93374  -2.54535  -0.48853  3   Al  3.23370  * Al_14
   0.38747  -3.31649   0.02594  1   O   3.33915  * O_53
   2.41918   1.35558  -1.88412  1   O   3.35260  * O_64
  -3.18153   0.12272   1.94761  1   O   3.73234  * O_37
  -0.21912  -0.89578  -3.69621  1   O   3.80952  * O_51
  -2.13413  -2.40164  -2.17934  1   O   3.88225  * O_43
   1.95080  -0.21346   3.50469  2   H   4.01672  * H_32
  -2.27725   2.33215  -2.34957  1   O   4.01812  * O_42
   1.16634   3.89075  -0.91382  1   O   4.16333  * O_57
   2.25907   1.97884   2.89971  1   O   4.17463  * O_61
  -1.36657  -0.18450   3.97355  1   O   4.20603  * O_46
  -3.07704   2.94140   0.08228  2   H   4.25755  * H_19
   3.20922  -2.84870   0.53982  1   O   4.32500  * O_34
  -1.62688   1.96271   3.53412  2   H   4.35763  * H_24
   3.48595   2.58227   0.46810  1   O   4.36338  * O_36
  -2.13724   2.55289   2.94697  1   O   4.44630  * O_44
   2.31814  -3.17530  -2.11059  1   O   4.46216  * O_62
   1.59934  -3.12841  -2.78051  2   H   4.48063  * H_29
  -2.41344  -2.47923   2.88129  1   O   4.50256  * O_41
   1.49932  -0.76173   4.17864  1   O   4.50436  * O_60
   0.86536   4.04362  -1.86832  2   H   4.53766  * H_27
  -3.59452   1.75339   2.17282  3   Al  4.55149  * Al_3
  -2.94807  -0.03688  -3.47618  1   O   4.55810  * O_39
   4.17216   0.12272   1.87510  1   O   4.57580  * O_37
  -0.10285   4.25190   1.74830  1   O   4.59845  * O_52
   0.19576  -2.18081  -4.07168  2   H   4.62307  * H_26
   3.75917   1.75339   2.10031  3   Al  4.64941  * Al_3
  -3.86774   2.58227   0.54061  1   O   4.68186  * O_36
  -1.66362   4.36076  -0.59723  1   O   4.70537  * O_45
  -0.12102   4.72167   0.12527  3   Al  4.72488  * Al_9
  -1.74851   4.04428  -2.30054  3   Al  4.97051  * Al_6
   0.10664   0.09954   4.99153  3   Al  4.99366  * Al_12
   3.61883   1.53933  -3.13623  3   Al  5.03005  * Al_2
  -1.92833  -3.02643   3.55315  2   H   5.05001  * H_22
  -2.11805  -0.24772   4.59452  2   H   5.06528  * H_21
  -4.14447  -2.84870   0.61233  1   O   5.06622  * O_34
  -3.73486   1.53933  -3.06372  3   Al  5.07002  * Al_2
  -0.09439  -5.06590   0.19835  3   Al  5.07066  * Al_9
   0.10664   0.09954  -5.06928  3   Al  5.07138  * Al_12
   4.27665   2.94140   0.00978  2   H   5.19054  * H_19
  -3.47424  -0.83190  -3.84295  2   H   5.24696  * H_18
  -1.44911   4.23201   2.79219  3   Al  5.27316  * Al_8
   0.38004   1.75764   4.97021  1   O   5.28552  * O_54
   2.33679  -3.47083   3.25410  1   O   5.30061  * O_63
   3.58233  -3.42816   2.07513  3   Al  5.37508  * Al_1
   0.38004   1.75764  -5.09060  1   O   5.39889  * O_54
  -4.93451   1.35558  -1.81161  1   O   5.42853  * O_64
  -0.27689   4.45461  -3.10538  1   O   5.43724  * O_50
   0.73042  -3.03281  -4.45481  1   O   5.43845  * O_55
   1.81752   2.58810   4.48778  3   Al  5.49016  * Al_13
  -2.63200   4.77298   0.85193  2   H   5.51675  * H_20
  -3.43878  -3.17337  -2.93629  3   Al  5.52424  * Al_4
  -3.77136  -3.42816   2.14763  3   Al  5.53062  * Al_1
  -5.42174  -0.21208  -1.22810  2   H   5.56314  * H_31
   3.87945  -0.83190  -3.91545  2   H   5.57431  * H_18
   2.10464  -2.42889   4.59039  3   Al  5.60363  * Al_16
   4.40562  -0.03688  -3.54868  1   O   5.65721  * O_39
  -1.63698  -5.42682  -0.52415  1   O   5.69252  * O_45
  -2.60537  -5.01459   0.92501  2   H   5.72623  * H_20
  -0.07621  -5.53568   1.82138  1   O   5.82812  * O_52
  -5.33038   2.34835  -0.48215  3   Al  5.84467  * Al_15
  -2.11805  -0.24772  -5.46629  2   H   5.86753  * H_21
   3.91491  -3.17337  -3.00880  3   Al  5.86939  * Al_4
  -2.86774   4.84255   1.81758  1   O   5.91421  * O_40
  -5.41995  -2.54535  -0.41603  3   Al  6.00231  * Al_14
   5.48861  -0.86814   2.27367  3   Al  6.00400  * Al_5
   3.15162   2.51727  -4.45192  1   O   6.00741  * O_33
  -2.84110  -4.94502   1.89066  1   O   6.00830  * O_40
  -5.94864  -0.86684  -0.68319  1   O   6.05016  * O_59
   3.45572  -2.27169  -4.41928  1   O   6.05249  * O_35
   1.19297  -5.89682  -0.84073  1   O   6.07474  * O_57
   0.89199  -5.74395  -1.79524  2   H   6.08371  * H_27
   5.07644   2.33215  -2.42208  1   O   6.08897  * O_42
   1.49932  -0.76173  -5.88217  1   O   6.11785  * O_60
  -0.25026  -5.33296  -3.03230  1   O   6.13987  * O_50
   5.62459   1.64046  -1.90234  2   H   6.16003  * H_23
   5.21956  -2.40164  -2.25185  1   O   6.17110  * O_43
   4.94025  -2.47923   2.80878  1   O   6.20015  * O_41
  -5.09462   1.97884   2.97222  1   O   6.22134  * O_61
  -1.36657  -0.18450  -6.08726  1   O   6.24149  * O_46
  -3.89797  -2.27169  -4.34678  1   O   6.26492  * O_35
  -5.03555  -3.17530  -2.03808  1   O   6.29230  * O_62
   2.10464  -2.42889  -5.47042  3   Al  6.34464  * Al_16
   6.21866   0.30341  -1.33325  1   O   6.36721  * O_48
   0.19576  -2.18081   5.98913  2   H   6.37683  * H_26
   1.33034   4.32358   4.50910  1   O   6.38710  * O_58
  -1.72188  -5.74329  -2.22745  3   Al  6.39624  * Al_6
   1.81752   2.58810  -5.57303  3   Al  6.40783  * Al_13
  -1.42248  -5.55556   2.86527  3   Al  6.41073  * Al_8
   0.73042  -3.03281   5.60600  1   O   6.41551  * O_55
   5.81924  -0.83302  -2.60532  3   Al  6.43002  * Al_7
  -0.21912  -0.89578   6.36460  1   O   6.43106  * O_51
   1.73152  -4.84859   3.87793  2   H   6.44557  * H_30
   1.70489   4.93898   3.80485  2   H   6.46351  * H_30
  -1.33930  -4.63427   4.31737  1   O   6.47378  * O_47
   5.21645   2.55289   2.87446  1   O   6.48006  * O_44
   0.36084   6.47108  -0.04714  1   O   6.48131  * O_53
  -5.40289  -0.21346   3.57720  2   H   6.48330  * H_32
  -3.14723   4.83684  -3.13650  1   O   6.56793  * O_38
  -4.20207   2.51727  -4.37941  1   O   6.57064  * O_33
  -0.01988  -4.68214  -4.62292  3   Al  6.57984  * Al_10
  -3.12059  -4.95073  -3.06342  1   O   6.60548  * O_38
  -6.24019   1.66545   1.57916  2   H   6.64886  * H_28
  -6.47403   1.50168   0.61670  1   O   6.67446  * O_56
  -3.62312   4.20690  -3.74590  2   H   6.69752  * H_17
   4.72169   4.77298   0.77942  2   H   6.75893  * H_20
   3.73057   4.20690  -3.81840  2   H   6.79672  * H_17
  -1.36593   5.15330   4.24428  1   O   6.81442  * O_47
   4.48595   4.84255   1.74507  1   O   6.82784  * O_40
   1.95080  -0.21346  -6.55612  2   H   6.84353  * H_32
   3.15162   2.51727   5.60889  1   O   6.90862  * O_33
   5.23564  -0.24772   4.52201  2   H   6.92256  * H_21
  -0.04651   5.10543  -4.69601  3   Al  6.93686  * Al_10
   4.51259  -4.94502   1.81815  1   O   6.93703  * O_40
  -5.01690  -3.47083   3.32661  1   O   6.94855  * O_63
   4.74832  -5.01459   0.85250  2   H   6.95841  * H_20
   5.72681   1.96271   3.46161  2   H   6.97362  * H_24
   3.45572  -2.27169   5.64153  1   O   6.99495  * O_35
  -1.62688   1.96271  -6.52669  2   H   7.00690  * H_24
   6.85231  -0.97784   1.23830  1   O   7.03162  * O_49
  -5.75435  -3.12841  -2.70800  2   H   7.08751  * H_29
   5.42536  -3.02643   3.48064  2   H   7.12100  * H_22
  -0.14486   7.11648   0.51465  2   H   7.13654  * H_25
   5.98712  -0.18450   3.90105  1   O   7.14828  * O_46
   1.33034   4.32358  -5.55171  1   O   7.16132  * O_58
   4.20646   4.83684  -3.20901  1   O   7.16848  * O_38
  -3.47424  -0.83190   6.21786  2   H   7.17107  * H_18
  -0.01988  -4.68214   5.43789  3   Al  7.17589  * Al_10
   5.69007   4.36076  -0.66973  1   O   7.20012  * O_45
  -2.94807  -0.03688   6.58463  1   O   7.21456  * O_39
   4.23310  -4.95073  -3.13593  1   O   7.22931  * O_38
   1.35697  -5.46400   4.58218  1   O   7.25900  * O_58
  -5.85437  -0.76173   4.25115  1   O   7.27503  * O_60
  -3.89797  -2.27169   5.71403  1   O   7.28045  * O_35
   5.60518   4.04428  -2.37304  3   Al  7.30791  * Al_6
   3.87945  -0.83190   6.14536  2   H   7.31489  * H_18
   2.29151   6.61227  -2.18367  1   O   7.33087  * O_62
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_11
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_11
  -6.18735   3.89075  -0.84131  1   O   7.35724  * O_57
  -0.04651   5.10543   5.36480  3   Al  7.40599  * Al_10
   1.57270   6.65916  -2.85359  2   H   7.41356  * H_29
  -5.24906  -2.42889   4.66290  3   Al  7.42931  * Al_16
  -1.92833  -3.02643  -6.50766  2   H   7.43152  * H_22
   2.31015   6.31674   3.18102  1   O   7.44023  * O_63
  -3.05040  -6.84618   0.15537  2   H   7.49661  * H_19
  -1.33930  -4.63427  -5.74344  1   O   7.50049  * O_47
  -4.20207   2.51727   5.68140  1   O   7.50149  * O_33
   1.90710   7.24222  -0.56162  3   Al  7.51014  * Al_14
   3.55569   6.35941   2.00205  3   Al  7.55601  * Al_1
  -3.59649  -5.58067  -3.67282  2   H   7.58737  * H_17
  -5.53617   2.58810   4.56029  3   Al  7.62520  * Al_13
   5.23564  -0.24772  -5.53880  2   H   7.62572  * H_21
   3.18259   6.93887   0.46674  1   O   7.64818  * O_34
  -3.79800   6.35941   2.07455  3   Al  7.69225  * Al_1
   3.75720  -5.58067  -3.74532  2   H   7.69986  * H_17
  -6.96622  -3.31649   0.09844  1   O   7.71602  * O_53
  -1.53445  -0.83302   7.52800  3   Al  7.72782  * Al_7
   7.23546  -2.67109   0.51522  2   H   7.72995  * H_25
   2.04995  -7.43922  -0.48158  3   Al  7.73151  * Al_15
   5.90458   4.23201   2.71969  3   Al  7.75697  * Al_8
   2.25907   1.97884  -7.16110  1   O   7.76534  * O_61
  -1.95496   6.76114   3.48006  2   H   7.85148  * H_22
  -6.48833   4.04362  -1.79581  2   H   7.85330  * H_27
  -2.13724   2.55289  -7.11384  1   O   7.85441  * O_44
   1.35697  -5.46400  -5.47863  1   O   7.85570  * O_58
   4.40562  -0.03688   6.51213  1   O   7.86248  * O_39
  -1.36593   5.15330  -5.81653  1   O   7.89014  * O_47
   5.71671  -5.42682  -0.59665  1   O   7.90488  * O_45
  -5.24906  -2.42889  -5.39791  3   Al  7.91136  * Al_16
  -7.47192  -2.67109   0.66024  2   H   7.96242  * H_25
   3.61883   1.53933   6.92458  3   Al  7.96337  * Al_2
  -2.41344  -2.47923  -7.17952  1   O   7.96974  * O_41
  -1.86508  -0.86814  -7.71464  3   Al  7.98422  * Al_5
   2.33679  -3.47083  -6.80671  1   O   7.98990  * O_63

* END