* 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 
*   7   0.40192 0.32948 0.51986     1a   Al   <- absorber
*   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_7
  -0.59968  -1.56861   0.35347  1   O   1.71613  * O_43
   0.39943   1.13643   1.27207  1   O   1.75191  * O_48
   1.31533  -0.06276  -1.16340  1   O   1.75714  * O_51
  -1.41361   0.79614  -0.94336  1   O   1.87672  * O_39
  -1.93979   0.00112  -1.31013  2   H   2.34077  * H_18
  -0.19465   2.47349   0.70298  2   H   2.57880  * H_23
   1.73021  -1.34779  -1.53886  2   H   2.67923  * H_26
  -1.90432  -2.34035  -0.40348  3   Al  3.04409  * Al_4
  -0.58360   0.58530  -2.93348  2   H   3.04770  * H_21
   1.53445   0.83302   2.53281  3   Al  3.07630  * Al_11
   1.64110   0.93257  -2.53647  3   Al  3.16173  * Al_12
  -0.74280   3.16517   0.18324  1   O   3.25632  * O_42
  -2.20041   2.37235  -0.53091  3   Al  3.27898  * Al_2
  -2.36352  -1.43867  -1.81396  1   O   3.30854  * O_35
   2.93951  -0.03382   1.77712  1   O   3.43511  * O_59
   0.16789   0.64853  -3.55444  1   O   3.61702  * O_46
   2.26487  -2.19979  -1.92199  1   O   3.69632  * O_55
   3.46640   0.62094   1.23220  2   H   3.73093  * H_31
   1.41623  -1.83807   3.12054  2   H   3.88870  * H_25
   3.13379  -2.29539  -0.24770  2   H   3.89241  * H_29
   1.03307  -0.14482   3.84362  1   O   3.98267  * O_49
   1.92193  -2.48347   2.55875  1   O   4.05075  * O_53
  -3.40006   2.18860   0.72120  1   O   4.10737  * O_64
   1.91450   2.59066  -2.55779  1   O   4.11329  * O_54
  -3.88729   0.62094   1.30471  2   H   4.14715  * H_31
  -3.50109  -2.34228   0.49473  1   O   4.24130  * O_62
   3.46819  -1.71233   2.04428  3   Al  4.37487  * Al_14
  -1.58614  -4.11771  -0.53061  1   O   4.44442  * O_38
   3.03378   0.07130  -3.34935  1   O   4.51963  * O_60
   3.85260  -2.34228   0.42223  1   O   4.52847  * O_62
   2.41412   2.33470   3.07701  1   O   4.55486  * O_56
  -0.39387  -2.19341  -3.97485  2   H   4.55693  * H_22
  -2.61001  -2.01568   3.14514  1   O   4.55709  * O_34
   3.95363   2.18860   0.64870  1   O   4.56530  * O_64
   1.51458  -3.84912  -2.09011  3   Al  4.63446  * Al_10
  -2.66762   3.35029  -1.84660  1   O   4.66375  * O_33
   1.28420  -4.49994  -0.49949  1   O   4.70618  * O_50
  -3.88550  -1.71233   2.11679  3   Al  4.74446  * Al_14
  -4.41418  -0.03382   1.84963  1   O   4.78616  * O_59
  -4.21990  -2.29539  -0.17519  2   H   4.80698  * H_29
  -1.54258   3.77442   2.61510  2   H   4.84402  * H_19
  -1.64708   0.95574   4.48042  1   O   4.86832  * O_37
  -0.09243   2.79573  -3.99388  2   H   4.87603  * H_24
  -0.21406   4.87730   0.23228  3   Al  4.88752  * Al_6
  -0.33063  -0.03511   4.87899  3   Al  4.89030  * Al_5
  -0.18742  -4.91027   0.30536  3   Al  4.92333  * Al_6
   3.63909  -1.59587  -2.93761  3   Al  4.94159  * Al_16
  -3.71460  -1.59587  -2.86510  3   Al  4.95519  * Al_16
   0.19516  -3.80124  -3.21063  1   O   4.97953  * O_47
  -0.87898  -1.64620  -4.64671  1   O   5.00744  * O_41
  -0.10253  -4.59379   2.00867  1   O   5.01480  * O_45
  -2.33329   3.41530   3.07342  1   O   5.15310  * O_36
   3.55776   3.18137   1.97815  3   Al  5.16642  * Al_15
  -0.33063  -0.03511  -5.18182  3   Al  5.19248  * Al_5
   1.44007  -4.23288   2.73116  3   Al  5.23931  * Al_9
  -2.06203  -4.74765  -1.14000  2   H   5.30016  * H_17
   3.48525   0.61956  -4.02330  2   H   5.35890  * H_32
  -3.79593   3.18137   2.05066  3   Al  5.36054  * Al_15
  -4.31991   0.07130  -3.27685  1   O   5.42259  * O_60
   2.64796   2.49847   4.03947  2   H   5.43795  * H_28
   1.25756   5.28763  -0.57257  1   O   5.46519  * O_50
   2.39981   4.87664   0.66450  2   H   5.47561  * H_27
   4.99017  -1.43867  -1.88647  1   O   5.52543  * O_35
   2.42645  -4.91093   0.73758  2   H   5.52710  * H_27
  -1.07091  -4.18157   3.45782  2   H   5.53073  * H_20
  -0.12916   5.19378   1.93559  1   O   5.54423  * O_45
  -3.86844   0.61956  -3.95080  2   H   5.56394  * H_32
   5.41390   0.00112  -1.38264  2   H   5.58767  * H_18
  -2.08867   5.03993  -1.21308  2   H   5.58882  * H_17
   3.35198   3.42112  -3.04021  3   Al  5.67298  * Al_13
   2.70079   4.72377   1.61900  1   O   5.67710  * O_57
   5.15328   2.37235  -0.60341  3   Al  5.70513  * Al_2
  -0.87898  -1.64620   5.41410  1   O   5.72670  * O_41
  -0.60278   3.38591  -4.58103  1   O   5.72831  * O_44
  -2.06007   2.58641   4.70563  3   Al  5.75121  * Al_3
  -2.23691  -2.59514   4.68045  3   Al  5.80044  * Al_1
  -5.08882  -2.19979  -1.84949  1   O   5.84429  * O_55
  -1.64708   0.95574  -5.58039  1   O   5.89636  * O_37
  -1.61277   5.66986  -0.60369  1   O   5.92561  * O_38
   5.44937  -2.34035  -0.47599  3   Al  5.94974  * Al_4
  -5.62348  -1.34779  -1.46636  2   H   5.96576  * H_26
   2.72743  -5.06380   1.69208  1   O   5.99534  * O_57
   4.74368  -2.01568   3.07263  1   O   6.00054  * O_34
  -4.00171   3.42112  -2.96771  3   Al  6.04360  * Al_13
  -3.48245  -2.63781  -4.20139  1   O   6.06111  * O_63
   4.68607   3.35029  -1.91911  1   O   6.07179  * O_33
   5.94008   0.79614  -1.01587  1   O   6.07868  * O_39
  -6.03836  -0.06276  -1.09089  1   O   6.13643  * O_51
  -1.30665  -4.11200   4.42347  1   O   6.17923  * O_40
   2.89143  -4.63097  -2.94581  1   O   6.20355  * O_58
  -5.71259   0.93257  -2.46396  3   Al  6.29083  * Al_12
  -2.06007   2.58641  -5.35518  3   Al  6.29375  * Al_3
   1.03307  -0.14482  -6.21719  1   O   6.30410  * O_49
  -4.93957   2.33470   3.14952  1   O   6.30632  * O_56
   1.41343   5.55469   2.65808  3   Al  6.31805  * Al_9
   3.26598  -4.01557  -3.65007  2   H   6.33359  * H_30
   3.87124  -2.63781  -4.27389  1   O   6.34119  * O_63
  -2.23691  -2.59514  -5.38036  3   Al  6.37862  * Al_1
  -3.56016   2.81186  -4.55578  1   O   6.42934  * O_61
  -5.81924   0.83302   2.60532  3   Al  6.43002  * Al_11
  -0.60278   3.38591   5.47978  1   O   6.46960  * O_44
  -0.39387  -2.19341   6.08596  2   H   6.48113  * H_22
   1.48794   5.93845  -2.16319  3   Al  6.49297  * Al_10
  -5.43919   2.59066  -2.48528  1   O   6.51713  * O_54
  -5.43176  -2.48347   2.63126  1   O   6.52650  * O_53
   0.16789   0.64853   6.50637  1   O   6.54076  * O_46
   1.45824  -4.70265   4.35419  1   O   6.57270  * O_52
   3.79353   2.81186  -4.62828  1   O   6.61199  * O_61
   2.86479   5.15660  -3.01889  1   O   6.62655  * O_58
   0.11198  -4.72254  -4.66272  3   Al  6.63746  * Al_8
  -1.09755   5.60600   3.38474  2   H   6.63990  * H_20
  -0.71616  -6.62240   0.25632  1   O   6.66594  * O_42
  -0.09243   2.79573   6.06693  2   H   6.68074  * H_24
  -4.70573   2.49847   4.11197  2   H   6.73012  * H_28
  -4.08771  -4.01557  -3.57756  2   H   6.75523  * H_30
  -1.51595  -6.01315   2.68818  2   H   6.75888  * H_19
   5.02040   3.41530   3.00092  1   O   6.77305  * O_36
   1.43161   5.08492   4.28111  1   O   6.79954  * O_52
   0.16852   5.98633  -3.28371  1   O   6.82988  * O_47
  -4.65290   4.72377   1.69151  1   O   6.84285  * O_57
   0.08534   5.06503  -4.73580  3   Al  6.93467  * Al_8
   6.75401  -1.56861   0.28097  1   O   6.93947  * O_43
  -5.93746  -1.83807   3.19305  2   H   6.98767  * H_25
  -4.95388   4.87664   0.73700  2   H   6.99040  * H_27
   3.48525   0.61956   6.03751  2   H   6.99874  * H_32
  -4.92724  -4.91093   0.81008  2   H   7.00365  * H_27
   2.64796   2.49847  -6.02134  2   H   7.03638  * H_28
  -4.46226  -4.63097  -2.87331  1   O   7.04369  * O_58
  -4.62626  -5.06380   1.76459  1   O   7.08224  * O_57
  -1.30665  -4.11200  -5.63734  1   O   7.09897  * O_40
   5.76755  -4.11771  -0.60311  1   O   7.11224  * O_38
  -3.56016   2.81186   5.50503  1   O   7.13349  * O_61
   0.11198  -4.72254   5.39809  3   Al  7.17316  * Al_8
  -6.95426   1.13643   1.34458  1   O   7.17364  * O_48
  -0.58360   0.58530   7.12733  2   H   7.17510  * H_21
  -2.64098  -6.43728  -1.77352  1   O   7.18044  * O_33
   3.79353   2.81186   5.43253  1   O   7.19790  * O_61
   5.29166  -4.74765  -1.21251  2   H   7.21193  * H_17
  -3.86844   0.61956   6.11001  2   H   7.25816  * H_32
   5.70661   0.95574   4.40792  1   O   7.27383  * O_37
  -1.33328   5.67558   4.35039  1   O   7.27432  * O_40
  -5.83911  -3.84912  -2.01760  3   Al  7.27885  * Al_10
  -3.48245  -2.63781   5.85942  1   O   7.30878  * O_63
   1.41623  -1.83807  -6.94027  2   H   7.31789  * H_25
   6.61089   3.16517   0.11074  1   O   7.33038  * O_42
   0.08534   5.06503   5.32501  3   Al  7.34966  * Al_8
  -7.35369   0.00000   0.07251  3   Al  7.35405  * Al_7
   7.35369   0.00000  -0.07251  3   Al  7.35405  * Al_7
  -0.16801  -7.31409   0.77606  2   H   7.35706  * H_23
   5.11678  -2.59514   4.60794  3   Al  7.35862  * Al_1
   3.03378   0.07130   6.71146  1   O   7.36563  * O_60
   5.81111   3.77442   2.54259  2   H   7.38106  * H_19
   5.26502   5.03993  -1.28559  2   H   7.40095  * H_17
   6.77009   0.58530  -3.00598  2   H   7.43053  * H_21
  -6.32062  -0.14482   3.91613  1   O   7.43688  * O_49
  -4.48890   5.15660  -2.94639  1   O   7.44459  * O_58
   3.87124  -2.63781   5.78692  1   O   7.44533  * O_63
  -2.30665  -6.37228   3.14650  1   O   7.47175  * O_36
   5.29362   2.58641   4.63313  3   Al  7.49518  * Al_3
   1.45824  -4.70265  -5.70662  1   O   7.53704  * O_52
  -6.06949  -4.49994  -0.42698  1   O   7.56773  * O_50
   3.23934   5.77200  -3.72315  2   H   7.59415  * H_30
   7.15904   2.47349   0.63048  2   H   7.60050  * H_23
  -2.61001  -2.01568  -6.91567  1   O   7.66170  * O_34
  -1.93096   7.44722  -0.47656  3   Al  7.70823  * Al_4
   1.53445   0.83302  -7.52800  3   Al  7.72782  * Al_11
  -2.17377  -7.41522  -0.45783  3   Al  7.74083  * Al_2
   2.41412   2.33470  -6.98380  1   O   7.74934  * O_56
   1.64110   0.93257   7.52434  3   Al  7.75749  * Al_12
   3.58440  -6.60620   2.05124  3   Al  7.79085  * Al_15
  -5.91363  -4.23288   2.80367  3   Al  7.79415  * Al_9
   3.37861  -6.36645  -2.96713  3   Al  7.79427  * Al_13
   1.43161   5.08492  -5.77970  1   O   7.83012  * O_52
   0.19516  -3.80124   6.85018  1   O   7.83661  * O_47
  -0.57615  -6.40166  -4.50795  1   O   7.85079  * O_44
   1.94113  -7.19691  -2.48471  1   O   7.85731  * O_54
  -1.07091  -4.18157  -6.60299  2   H   7.88872  * H_20
  -3.76929  -6.60620   2.12374  3   Al  7.89682  * Al_15
   5.11678  -2.59514  -5.45287  3   Al  7.91517  * Al_1
   7.75312   1.13643   1.19957  1   O   7.92725  * O_48
   1.89529   7.30411   2.48567  1   O   7.94485  * O_53
  -4.11435   5.77200  -3.65064  2   H   7.97314  * H_30
  -7.54834   2.47349   0.77549  2   H   7.98103  * H_23
  -4.70573   2.49847  -5.94884  2   H   7.98592  * H_28

* END