* FEFF8 input file generated 2025-06-06 15:54:28
*   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   <- absorber
*   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     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_6
   1.47162   0.41033  -0.80485  1   O   1.72679  * O_50
   0.08490   0.31648   1.70331  1   O   1.73454  * O_45
  -0.52874  -1.71213  -0.04904  1   O   1.79259  * O_42
  -1.39872   0.79256  -0.83597  1   O   1.81202  * O_38
  -1.87461   0.16263  -1.44536  2   H   2.37270  * H_17
   0.01941  -2.40381   0.47070  2   H   2.44954  * H_23
   2.61387  -0.00066   0.43222  2   H   2.64936  * H_27
  -1.32852  -1.10288   2.38282  2   H   2.94264  * H_19
   1.62749   0.67739   2.42580  3   Al  2.99868  * Al_9
   1.70200   1.06116  -2.39547  3   Al  3.12428  * Al_10
  -1.71690   2.56992  -0.70884  3   Al  3.17092  * Al_4
   2.91485  -0.15353   1.38672  1   O   3.23155  * O_57
  -1.98635  -2.50495  -0.76319  3   Al  3.28676  * Al_2
  -0.88349   0.72870   3.15246  2   H   3.35404  * H_20
  -0.41225   3.34166   0.04811  1   O   3.36734  * O_43
  -2.45356  -1.52701  -2.07888  1   O   3.55998  * O_33
   0.38258   1.10903  -3.51599  1   O   3.70655  * O_47
  -2.11923  -1.46200   2.84114  1   O   3.83415  * O_36
   2.10935   2.42681   2.25339  1   O   3.92639  * O_53
   0.61348  -3.74087   1.03979  1   O   3.93086  * O_48
   2.12856  -2.28664  -2.79007  1   O   4.18855  * O_54
  -3.31367   2.56800   0.18937  1   O   4.19653  * O_62
  -3.18600  -2.68870   0.48892  1   O   4.19747  * O_64
   3.32122   2.61488  -0.55306  2   H   4.26309  * H_29
   2.45229   2.71048  -2.22735  1   O   4.28037  * O_55
  -1.11922   0.79828   4.11811  1   O   4.34152  * O_40
  -3.58187  -1.69593   1.81838  3   Al  4.36033  * Al_15
   1.64567   0.20762   4.04883  1   O   4.37543  * O_52
  -1.19956  -4.08115  -1.17564  1   O   4.41326  * O_39
   1.91763   3.56248  -1.84422  2   H   4.44632  * H_26
   1.60365   3.07220   2.81518  2   H   4.46491  * H_25
   3.07885   0.27930  -3.25117  1   O   4.48636  * O_58
   3.77182  -1.69593   1.74588  3   Al  4.48898  * Al_15
  -2.17609   3.47161  -2.11932  1   O   4.61291  * O_35
   2.62817  -2.54260   2.84473  1   O   4.63299  * O_56
  -4.43884  -0.15353   1.45923  1   O   4.67506  * O_57
   0.12163  -2.08157  -4.22615  2   H   4.71255  * H_24
  -2.42259   2.89459   2.83978  1   O   4.72356  * O_34
  -4.73982  -0.00066   0.50472  2   H   4.76662  * H_27
   4.04002   2.56800   0.11687  1   O   4.78853  * O_62
  -4.03247   2.61488  -0.48055  2   H   4.83005  * H_29
   0.21406  -4.87730  -0.23228  3   Al  4.88752  * Al_7
   0.18742   4.91027  -0.30536  3   Al  4.92333  * Al_7
   1.74851  -4.04428   2.30054  3   Al  4.97051  * Al_11
   4.16769  -2.68870   0.41642  1   O   4.97716  * O_64
   0.29940   0.18773  -4.96808  3   Al  4.98064  * Al_8
  -0.38873  -1.49139  -4.81331  1   O   5.05404  * O_44
   3.56603  -1.45618  -3.27249  3   Al  5.05433  * Al_13
  -0.20645   2.71686  -4.28021  2   H   5.07387  * H_22
   0.29940   0.18773   5.09273  3   Al  5.10497  * Al_8
   3.65561   3.19795   1.73892  3   Al  5.15890  * Al_14
   1.85515  -3.94473  -2.76875  3   Al  5.16415  * Al_12
  -3.78766  -1.45618  -3.19998  3   Al  5.16785  * Al_13
  -3.69808   3.19795   1.81143  3   Al  5.21382  * Al_14
   1.50275   4.84752  -1.46876  1   O   5.28336  * O_51
   2.86202  -2.37883   3.80719  2   H   5.32397  * H_28
   3.45340   0.89470  -3.95543  2   H   5.32652  * H_30
  -4.27484   0.27930  -3.17867  1   O   5.33444  * O_58
  -0.36954  -4.29200  -3.16576  2   H   5.34601  * H_21
  -1.84601  -2.29089   4.47335  3   Al  5.35414  * Al_3
   1.52939  -4.94005  -1.39568  1   O   5.35641  * O_51
  -2.04948   2.31513   4.37509  3   Al  5.35739  * Al_1
  -1.72573  -4.87618  -1.54241  2   H   5.39762  * H_18
  -1.75236   4.91139  -1.61549  2   H   5.45915  * H_18
  -0.38873  -1.49139   5.24750  1   O   5.46915  * O_44
   4.90013  -1.52701  -2.15138  1   O   5.56520  * O_33
  -3.90029   0.89470  -3.88292  2   H   5.57583  * H_30
   5.47908   0.16263  -1.51787  2   H   5.68777  * H_17
   0.38195  -4.22877  -3.78672  1   O   5.68926  * O_46
   3.68046  -4.25636   0.99992  2   H   5.71509  * H_31
  -3.67323  -4.25636   1.07243  2   H   5.72358  * H_31
  -3.52718   3.31440  -3.17046  3   Al  5.78602  * Al_16
  -5.88207   0.41033  -0.73234  1   O   5.94167  * O_50
  -1.43302  -3.92156   4.24814  1   O   5.95642  * O_37
  -1.22619   5.70642  -1.24872  1   O   5.96876  * O_39
  -0.69156   3.26407  -4.95207  1   O   5.97121  * O_41
   3.12693   4.87646   1.47176  1   O   5.97692  * O_59
   5.36734  -2.50495  -0.83569  3   Al  5.98176  * Al_2
  -4.90140   2.71048  -2.15485  1   O   6.00115  * O_55
   3.82651   3.31440  -3.24297  3   Al  6.01201  * Al_16
  -3.29503   2.27247  -4.50675  1   O   6.02761  * O_63
   3.15356  -4.91111   1.54484  1   O   6.03743  * O_59
   1.22050   4.76546   3.53826  1   O   6.05958  * O_49
   5.95497   0.79256  -0.90847  1   O   6.07579  * O_38
   5.23446  -1.46200   2.76864  1   O   6.09937  * O_36
  -1.11922   0.79828  -5.94270  1   O   6.09964  * O_40
  -0.69156   3.26407   5.10874  1   O   6.10177  * O_41
  -4.72552  -2.54260   2.91724  1   O   6.10783  * O_56
   0.58685   6.04670   0.96671  1   O   6.15155  * O_48
  -3.34611  -2.06544  -4.78806  1   O   6.19580  * O_61
   0.12163  -2.08157   5.83466  2   H   6.19604  * H_24
  -5.65169   1.06116  -2.32296  3   Al  6.20192  * Al_10
  -5.24434   2.42681   2.32590  1   O   6.22915  * O_53
   1.64567   0.20762  -6.01198  1   O   6.23660  * O_52
   5.63679   2.56992  -0.78135  3   Al  6.24407  * Al_4
  -5.72620   0.67739   2.49831  3   Al  6.28409  * Al_9
   1.24713  -5.02212   3.61134  1   O   6.31021  * O_49
  -1.84601  -2.29089  -5.58746  3   Al  6.31471  * Al_3
  -5.22514  -2.28664  -2.71756  1   O   6.31790  * O_54
   4.93110   2.89459   2.76727  1   O   6.35234  * O_34
  -0.20645   2.71686   5.78060  2   H   6.39056  * H_22
  -0.39617   5.49557  -3.23884  2   H   6.39127  * H_21
  -4.49167  -2.37883   3.87969  2   H   6.39421  * H_28
   1.72188   5.74329   2.22745  3   Al  6.39624  * Al_11
  -0.38562  -6.44591   0.12120  1   O   6.45857  * O_43
  -2.04948   2.31513  -5.68572  3   Al  6.47207  * Al_1
   4.05866   2.27247  -4.57925  1   O   6.52736  * O_63
   6.02517  -1.10288   2.31031  2   H   6.54649  * H_19
  -3.34611  -2.06544   5.27275  1   O   6.57757  * O_61
   5.17760   3.47161  -2.19183  1   O   6.60785  * O_35
   4.00758  -2.06544  -4.86056  1   O   6.62962  * O_61
  -4.22676   4.87646   1.54427  1   O   6.63552  * O_59
   0.38258   1.10903   6.54482  1   O   6.64913  * O_47
  -4.20013  -4.91111   1.61735  1   O   6.66153  * O_59
  -0.14321   4.87516   4.57363  3   Al  6.68624  * Al_5
   3.65382   5.53121   0.92684  2   H   6.69356  * H_31
  -3.69987   5.53121   0.99935  2   H   6.72919  * H_31
  -5.43606   3.56248  -1.77172  2   H   6.73654  * H_26
   1.82852   5.84284  -2.84183  3   Al  6.74968  * Al_12
   1.94427  -6.22509  -1.77114  2   H   6.75787  * H_26
  -0.11657  -4.91241   4.64671  3   Al  6.76293  * Al_5
   0.35531   5.55880  -3.85980  1   O   6.77677  * O_46
   3.24783  -4.80600  -3.58163  1   O   6.81720  * O_60
  -3.29503   2.27247   5.55406  1   O   6.84609  * O_63
   4.00758  -2.06544   5.20025  1   O   6.88254  * O_61
   3.22120   4.98157  -3.65471  1   O   6.96772  * O_60
  -2.14946  -6.31596  -2.04624  1   O   6.97844  * O_35
  -3.65438  -4.25774  -4.18308  2   H   6.99864  * H_32
  -0.88349   0.72870  -6.90835  2   H   7.00263  * H_20
   6.82495  -1.71213  -0.12154  1   O   7.03748  * O_42
  -5.70802   0.20762   4.12134  1   O   7.04344  * O_52
   3.69931  -4.25774  -4.25558  2   H   7.06563  * H_32
   3.45340   0.89470   6.10538  2   H   7.07122  * H_30
  -5.75004   3.07220   2.88769  2   H   7.13023  * H_25
  -1.43302  -3.92156  -5.81267  1   O   7.15676  * O_37
   4.05866   2.27247   5.48156  1   O   7.18918  * O_63
   6.47020   0.72870   3.07996  2   H   7.20282  * H_20
   5.30421   2.31513   4.30258  3   Al  7.21156  * Al_1
  -4.10586  -4.80600  -3.50913  1   O   7.22978  * O_60
   2.86202  -2.37883  -6.25362  2   H   7.27721  * H_28
  -5.49854  -3.94473  -2.69624  3   Al  7.28454  * Al_12
  -5.60518  -4.04428   2.37304  3   Al  7.30791  * Al_11
  -0.11657  -4.91241  -5.41410  3   Al  7.31149  * Al_5
  -0.14321   4.87516  -5.48718  3   Al  7.34145  * Al_5
  -1.45966   5.86601   4.17506  1   O   7.34655  * O_37
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_6
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_6
  -3.90029   0.89470   6.17789  2   H   7.36064  * H_30
  -0.00722   7.38376   0.39762  2   H   7.39446  * H_23
  -4.13249   4.98157  -3.58221  1   O   7.39768  * O_60
   5.50768  -2.29089   4.40085  3   Al  7.41284  * Al_3
  -1.69026  -7.21765  -0.63576  3   Al  7.44013  * Al_4
   6.23447   0.79828   4.04561  1   O   7.47481  * O_40
   3.07885   0.27930   6.80964  1   O   7.47853  * O_58
   6.15413  -4.08115  -1.24815  1   O   7.48913  * O_39
  -7.26879   0.31648   1.77582  1   O   7.48926  * O_45
   1.63028  -6.71537   2.88827  2   H   7.48973  * H_25
   0.38195  -4.22877   6.27409  1   O   7.57579  * O_46
  -2.01299   7.28262  -0.83627  3   Al  7.60184  * Al_2
   5.62796  -4.87618  -1.61492  2   H   7.61965  * H_18
   7.43859   0.31648   1.63080  1   O   7.62183  * O_45
   5.60133   4.91139  -1.68800  2   H   7.63845  * H_18
  -2.11923  -1.46200  -7.21967  1   O   7.66500  * O_36
   6.94144   3.34166  -0.02439  1   O   7.70395  * O_43
  -5.85094   4.84752  -1.39625  1   O   7.72538  * O_51
  -7.33428  -2.40381   0.54321  2   H   7.73725  * H_23
  -5.82430  -4.94005  -1.32317  1   O   7.75096  * O_51
   3.68225  -6.58962   1.81200  3   Al  7.76308  * Al_14
   7.37310  -2.40381   0.39820  2   H   7.76528  * H_23
  -3.67144  -6.58962   1.88451  3   Al  7.77522  * Al_14
  -6.74021  -3.74087   1.11230  1   O   7.78856  * O_48
   2.47893  -7.07709  -2.15427  1   O   7.80200  * O_55
  -3.21263   7.09887   0.41584  1   O   7.80307  * O_64
   3.56603  -1.45618   6.78832  3   Al  7.80502  * Al_13
   1.62749   0.67739  -7.63501  3   Al  7.83587  * Al_9
  -6.97111   1.10903  -3.44348  1   O   7.85391  * O_47
  -2.39595  -6.89298   2.91286  1   O   7.85738  * O_34
  -1.32852  -1.10288  -7.67799  2   H   7.86974  * H_19
  -3.68102   5.52983  -4.25616  2   H   7.88948  * H_32
   2.12856  -2.28664   7.27074  1   O   7.91348  * O_54
   1.70200   1.06116   7.66534  3   Al  7.92340  * Al_10
   3.67267   5.52983  -4.32866  2   H   7.92496  * H_32
   3.34785  -7.17269  -0.47997  2   H   7.93007  * H_29
  -3.28703  -7.21957   0.26245  1   O   7.93698  * O_62
  -3.78766  -1.45618   6.86083  3   Al  7.97106  * Al_13
  -3.50054  -6.47317  -3.09738  3   Al  7.98433  * Al_16

* END