* FEFF8 input file generated 2025-06-06 13:51:17
*   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   <- absorber
*   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 
*  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    13    Al
     3     1     H

ATOMS
*    x         y         z     ipot tag distance   site_info
   0.00000   0.00000   0.00000  0   Al  0.00000  * Al_5
  -1.31645   0.99085  -0.39856  1   O   1.69519  * O_37
   1.36370  -0.10970  -1.03536  1   O   1.71572  * O_49
  -0.54835  -1.61109   0.53512  1   O   1.78400  * O_41
   0.49852   0.68364   1.62738  1   O   1.83419  * O_46
  -0.25297   0.62041   2.24834  3   H   2.34605  * H_21
  -0.06324  -2.15830   1.20697  3   H   2.47367  * H_22
   1.74686  -1.80296  -1.75844  3   H   3.06501  * H_25
   0.23820   2.83085   1.18795  3   H   3.07923  * H_24
   1.86508   0.86814  -2.34617  2   Al  3.12037  * Al_11
  -1.72944   2.62152  -0.17336  2   Al  3.14538  * Al_3
  -1.90628  -2.56002  -0.19854  2   Al  3.19797  * Al_1
   1.97173   0.96768   2.64536  2   Al  3.43832  * Al_12
  -2.27938  -1.98056  -1.73385  1   O   3.48202  * O_34
  -0.27215   3.42102   0.60079  1   O   3.48402  * O_44
  -3.53781   0.65467   1.23103  3   H   3.80265  * H_32
   3.36441   0.10641   1.83247  1   O   3.83256  * O_60
   0.73006   1.17154  -3.60691  1   O   3.86204  * O_48
   2.97859   2.53358  -0.83952  3   H   3.99948  * H_28
   3.81588   0.65467   1.15852  3   H   4.04125  * H_32
   2.74475   2.36982  -1.80198  1   O   4.04929  * O_56
   2.25256  -2.44835  -2.32024  1   O   4.05610  * O_53
  -2.03289  -1.40355   3.36786  1   O   4.17673  * O_35
  -1.60916   0.03623   3.87169  3   H   4.19293  * H_18
  -3.15182  -2.60269   0.98044  1   O   4.20348  * O_63
  -0.97602  -4.07688  -0.45551  1   O   4.21676  * O_40
   0.52579  -3.76613   1.97119  1   O   4.28320  * O_47
   2.24513   2.62578   2.62403  1   O   4.33830  * O_54
   1.64596  -0.02764   4.01843  1   O   4.34254  * O_51
  -3.22953   2.84697   0.62605  1   O   4.35053  * O_61
  -2.00266   3.45041  -1.80556  1   O   4.37904  * O_36
   2.06084  -1.31268   3.64296  3   H   4.38650  * H_26
  -3.38397  -1.56076   2.31672  2   Al  4.38799  * Al_16
  -3.98928   0.10641   1.90498  1   O   4.42206  * O_60
  -0.74028  -4.14646  -1.42116  3   H   4.44532  * H_20
  -1.08298   0.83126   4.23846  1   O   4.45291  * O_39
   3.27014   0.00130  -3.10186  1   O   4.50726  * O_59
  -1.21195   3.80953  -2.26389  3   H   4.59419  * H_19
   2.59550  -2.16468   3.25983  1   O   4.69563  * O_55
   0.44261  -4.68743   0.51910  2   Al  4.73681  * Al_8
  -0.26905  -1.53350  -4.52551  1   O   4.78584  * O_43
  -3.55487  -1.67721  -2.76220  2   Al  4.80415  * Al_14
   3.96972  -1.56076   2.24422  2   Al  4.81987  * Al_16
   0.13598   2.50860  -4.17600  3   H   4.87345  * H_23
   0.33063   0.03511  -4.87899  2   Al  4.89030  * Al_7
   4.20187  -2.60269   0.90793  1   O   5.02534  * O_63
   1.78887  -4.66754  -0.52479  1   O   5.02607  * O_52
   3.79882  -1.67721  -2.83471  2   Al  5.02789  * Al_14
   1.77070  -4.19777  -2.14782  2   Al  5.03684  * Al_9
   4.12416   2.84697   0.55354  1   O   5.04186  * O_61
  -4.08355   0.00130  -3.02936  1   O   5.08453  * O_59
  -3.55666   0.65605  -3.57428  3   H   5.08485  * H_31
  -4.37510   2.53358  -0.76701  3   H   5.11360  * H_28
   0.41597   5.10014   0.44602  2   Al  5.13648  * Al_8
   0.33063   0.03511   5.18182  2   Al  5.19248  * Al_7
   1.84521  -3.81400   3.09171  2   Al  5.24501  * Al_10
  -2.33699   3.38541   3.33522  1   O   5.29587  * O_33
   3.79703   0.65605  -3.64678  3   H   5.30536  * H_31
   0.22810  -4.55868  -2.87032  1   O   5.39187  * O_45
   1.76224   5.12003  -0.59788  1   O   5.44772  * O_52
  -4.60894   2.36982  -1.72947  1   O   5.46347  * O_56
   3.68261   3.45623   2.14161  2   Al  5.48577  * Al_13
  -3.67108   3.45623   2.21412  2   Al  5.50679  * Al_13
  -3.46530   3.21648  -2.82833  2   Al  5.50940  * Al_15
  -1.57369  -2.30523   4.77834  2   Al  5.53382  * Al_4
  -1.86978   2.40746   4.65091  2   Al  5.56084  * Al_2
   3.59661  -3.98046   1.53176  3   H   5.57906  * H_30
  -3.06943   2.22371  -4.15778  1   O   5.62614  * O_64
  -0.41217   3.20028  -4.69575  1   O   5.69752  * O_42
  -3.75708  -3.98046   1.60426  3   H   5.70380  * H_30
   5.07431  -1.98056  -1.80635  1   O   5.73883  * O_34
  -0.26905  -1.53350   5.53530  1   O   5.75009  * O_43
   3.88839   3.21648  -2.90083  2   Al  5.82067  * Al_15
  -1.00265   5.71069  -0.52860  1   O   5.82209  * O_40
  -3.17046  -2.30716  -4.38425  1   O   5.88188  * O_62
  -0.76692   5.64111  -1.49425  3   H   5.88584  * H_20
  -1.57369  -2.30523  -5.28247  2   Al  5.97453  * Al_4
  -1.08298   0.83126  -5.82235  1   O   5.98027  * O_39
   0.20147   5.22889  -2.94340  1   O   6.00379  * O_45
  -5.48861   0.86814  -2.27367  2   Al  6.00400  * Al_11
   5.44741  -2.56002  -0.27104  2   Al  6.02507  * Al_1
   3.22206  -4.59586   2.23601  1   O   6.04180  * O_58
  -5.98999  -0.10970  -0.96286  1   O   6.06787  * O_49
  -5.10113  -2.44835  -2.24773  1   O   6.08837  * O_53
  -5.38196   0.96768   2.71786  2   Al  6.10645  * Al_12
  -5.60683  -1.80296  -1.68594  3   H   6.12614  * H_25
   6.03724   0.99085  -0.47107  1   O   6.13612  * O_37
  -4.75819  -2.16468   3.33234  1   O   6.19925  * O_55
  -1.86978   2.40746  -5.40990  2   Al  6.20958  * Al_2
   5.62425   2.62152  -0.24586  2   Al  6.21007  * Al_3
  -0.41217   3.20028   5.36506  1   O   6.26064  * O_42
   1.74406   5.58980  -2.22091  2   Al  6.26259  * Al_9
   1.64596  -0.02764  -6.04238  1   O   6.26262  * O_51
  -1.25551  -4.08260   4.65122  1   O   6.31488  * O_38
   0.49915   6.02144   1.89811  1   O   6.33322  * O_47
  -5.10856   2.62578   2.69654  1   O   6.34535  * O_54
  -1.60916   0.03623  -6.18912  3   H   6.39499  * H_18
   0.13598   2.50860   5.88481  3   H   6.39863  * H_23
  -0.24552  -6.36655   0.67388  1   O   6.40682  * O_44
   5.32080  -1.40355   3.29535  1   O   6.41407  * O_35
   4.28426   2.22371  -4.23029  1   O   6.41835  * O_64
   3.46442  -2.26028   4.93413  3   H   6.43869  * H_29
  -1.73140  -4.71253   4.04182  3   H   6.44531  * H_17
   3.19542   5.19171   2.16293  1   O   6.46860  * O_58
  -1.18532  -5.97804  -2.19081  3   H   6.47623  * H_19
   3.03142   4.75889  -3.25999  1   O   6.51644  * O_57
   4.18323  -2.30716  -4.45676  1   O   6.53338  * O_62
   3.46442  -2.26028  -5.12668  3   H   6.58741  * H_29
  -4.13163  -4.59586   2.30852  1   O   6.59709  * O_58
  -5.29285  -1.31268   3.71547  3   H   6.59864  * H_26
   0.73006   1.17154   6.45390  1   O   6.59987  * O_48
   5.35103   3.45041  -1.87807  1   O   6.63822  * O_36
   1.61483  -4.46483   4.68234  1   O   6.66833  * O_50
  -1.75804   5.07504   3.96874  3   H   6.67814  * H_17
   0.14321  -4.87516  -4.57363  2   Al  6.68624  * Al_6
   3.05806  -5.02869  -3.18691  1   O   6.69296  * O_57
  -3.88927  -2.26028   5.00663  3   H   6.73065  * H_29
   0.11657   4.91241  -4.64671  2   Al  6.76293  * Al_6
  -3.88927  -2.26028  -5.05418  3   H   6.76609  * H_29
  -1.97602  -6.33716  -1.73248  1   O   6.86045  * O_36
   2.06084  -1.31268  -6.41785  3   H   6.86724  * H_26
   5.01670   3.38541   3.26272  1   O   6.87558  * O_33
   5.74453   0.03623   3.79919  3   H   6.88729  * H_18
  -1.25551  -4.08260  -5.40959  1   O   6.89257  * O_38
  -3.17046  -2.30716   5.67656  1   O   6.89914  * O_62
   1.81857   5.97357   3.01863  2   Al  6.93562  * Al_10
   2.75708  -4.87581  -4.14141  3   H   6.96608  * H_27
   3.56997   5.80711   1.45868  3   H   6.97101  * H_30
   6.80534  -1.61109   0.46261  1   O   7.00872  * O_41
  -3.06943   2.22371   5.90303  1   O   7.01513  * O_64
  -4.15827   5.19171   2.23544  1   O   7.01728  * O_58
  -5.70773  -0.02764   4.09093  1   O   7.02244  * O_51
   2.73044   4.91176  -4.21449  3   H   7.02443  * H_27
   0.26484  -6.95673   1.26103  3   H   7.07505  * H_24
  -6.85517   0.68364   1.69989  1   O   7.09580  * O_46
  -3.78372   5.80711   1.53118  3   H   7.09814  * H_30
  -2.03289  -1.40355  -6.69295  1   O   7.13430  * O_35
   1.61483  -4.46483  -5.37847  1   O   7.17428  * O_50
  -4.32227   4.75889  -3.18748  1   O   7.17559  * O_57
   1.58819   5.32274   4.60925  1   O   7.21798  * O_50
  -5.56482  -4.66754  -0.45229  1   O   7.27720  * O_52
  -5.58300  -4.19777  -2.07532  2   Al  7.28684  * Al_9
  -4.29563  -5.02869  -3.11440  1   O   7.31024  * O_57
   0.11657   4.91241   5.41410  2   Al  7.31149  * Al_6
   0.14321  -4.87516   5.48718  2   Al  7.34145  * Al_6
  -7.35369   0.00000   0.07251  2   Al  7.35405  * Al_5
   7.35369   0.00000  -0.07251  2   Al  7.35405  * Al_5
   4.18323  -2.30716   5.60405  1   O   7.36395  * O_62
  -1.70280  -7.16605  -0.10027  2   Al  7.36626  * Al_3
  -5.50848  -3.81400   3.16422  2   Al  7.40961  * Al_10
  -1.28214   5.70497   4.57814  1   O   7.42630  * O_38
  -3.55666   0.65605   6.48653  3   H   7.42666  * H_31
   7.10072   0.62041   2.17584  3   H   7.45248  * H_21
   3.79703   0.65605   6.41403  3   H   7.48249  * H_31
  -1.93291   7.22755  -0.27162  2   Al  7.48648  * Al_1
   5.48391   2.40746   4.57841  2   Al  7.53863  * Al_2
   4.28426   2.22371   5.83052  1   O   7.56933  * O_64
   6.27071   0.83126   4.16595  1   O   7.57416  * O_39
   6.37767  -4.07688  -0.52802  1   O   7.58779  * O_40
   2.59550  -2.16468  -6.80098  1   O   7.59446  * O_55
   6.14174   3.80953  -2.33639  3   H   7.59554  * H_19
  -6.62363   1.17154  -3.53441  1   O   7.59849  * O_48
  -5.59145   5.12003  -0.52537  1   O   7.59968  * O_52
  -2.31035  -6.40217   3.40831  1   O   7.61196  * O_33
  -3.64445  -6.33134   2.28720  2   Al  7.65501  * Al_13
   3.70924  -6.33134   2.21469  2   Al  7.66480  * Al_13
  -3.20290  -6.94060   0.69913  1   O   7.67588  * O_61
   7.29045  -2.15830   1.13447  3   H   7.68738  * H_22
   3.27014   0.00130   6.95895  1   O   7.68900  * O_59
  -0.08988   7.62927   1.13389  3   H   7.71360  * H_22
   1.97173   0.96768  -7.41545  2   Al  7.73389  * Al_12
  -7.11549   2.83085   1.26045  3   H   7.76097  * H_24
   1.58819   5.32274  -5.45156  1   O   7.78289  * O_50
   5.78000  -2.30523   4.70584  2   Al  7.80176  * Al_4
  -7.41693  -2.15830   1.27948  3   H   7.82983  * H_22
  -1.73140  -4.71253  -6.01899  3   H   7.83798  * H_17
  -4.59661  -4.87581  -4.06890  3   H   7.83954  * H_27
  -0.25297   0.62041  -7.81247  3   H   7.84114  * H_21
   7.08154   3.42102   0.52829  1   O   7.88230  * O_44
  -2.33699   3.38541  -6.72559  1   O   7.88391  * O_33
   3.00523  -7.25399  -0.76644  3   H   7.88918  * H_28
  -3.17845   7.18488   0.90736  1   O   7.90875  * O_63
  -3.43866  -6.57109  -2.75524  2   Al  7.91170  * Al_15
  -4.62325   4.91176  -4.14198  3   H   7.91554  * H_27
   6.61341  -4.14646  -1.49367  3   H   7.94741  * H_20
  -7.60666   0.62041   2.32085  3   H   7.97700  * H_21
   2.27176  -7.16180   2.69711  1   O   7.98290  * O_54
   1.86508   0.86814   7.71464  2   Al  7.98422  * Al_11

* END