axes

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source QuantumEspresso log
id axes
name Cartesian and crystallographic axes
pattern ^s*Cartesiansaxess*
pattern2 \s*Crystallographicsaxes.*
endPattern .*)s*$s*$s*(?!.*Crystallographicsaxes).*
endPattern2 ~
endOffset 1
repeat *
xml:base initialization/axes.xml

Input.

Cartesian axes

  site n.     atom                  positions (alat units)
      1           Fe1 tau(   1) = (  -0.0000018   0.2886776   1.3690373  )
      2           Fe2 tau(   2) = (  -0.0000019   0.0000027   0.1892905  )
      3           Fe1 tau(   3) = (  -0.0000018   0.2886773   0.4040340  )
      4           Fe2 tau(   4) = (   0.2499977   0.1443393   0.2197277  )
      5           Fe1 tau(   5) = (  -0.0000023   0.0000025   0.4684247  )
      6           Fe2 tau(   6) = (   0.2499978   0.1443396   0.6362835  )
      7           Fe1 tau(   7) = (  -0.0000022   0.0000026   0.8655041  )
      8           Fe2 tau(   8) = (  -0.0000021   0.2886773   0.6928190  )
      9           Fe1 tau(   9) = (   0.2499979   0.1443400   0.9220401  )
     10           Fe2 tau(  10) = (  -0.0000021   0.2886770   1.0898995  )
     11           Fe1 tau(  11) = (   0.2499981   0.1443403   1.3385982  )
     12           Fe2 tau(  12) = (  -0.0000022   0.0000029   1.1542902  )
     13           O   tau(  13) = (   0.1520278   0.0030333   0.3232806  )
     14           O   tau(  14) = (  -0.0786412   0.1301483   0.3232812  )
     15           O   tau(  15) = (   0.3049445   0.2903098   0.1120251  )
     16           O   tau(  16) = (   0.3489360   0.2649122   1.4463032  )
     17           O   tau(  17) = (   0.3489384   0.0237671   0.1120255  )
     18           O   tau(  18) = (   0.3049452  -0.0016304   1.4463038  )
     19           O   tau(  19) = (   0.0961098   0.1189420   0.1120259  )
     20           O   tau(  20) = (   0.0961124   0.1697397   1.4463039  )
     21           O   tau(  21) = (   0.1766081   0.2998381   0.3232813  )
     22           O   tau(  22) = (   0.4024472   0.1443408   0.7791625  )
     23           O   tau(  23) = (   0.1737722   0.2763644   0.7791624  )
     24           O   tau(  24) = (   0.0755492   0.4203973   0.5508086  )
     25           O   tau(  25) = (   0.0762952   0.1573881   0.5508086  )
     26           O   tau(  26) = (  -0.1518506   0.2882467   0.5508084  )
     27           O   tau(  27) = (   0.1737739   0.0123143   0.7791624  )
     28           O   tau(  28) = (   0.1520265   0.2856460   1.2350434  )
     29           O   tau(  29) = (  -0.0733915   0.4218548   1.2350450  )
     30           O   tau(  30) = (   0.0762954   0.1312912   1.0075154  )
     31           O   tau(  31) = (  -0.1744515   0.3012950   1.0075162  )
     32           O   tau(  32) = (   0.3481492   0.0004336   1.0075160  )
     33           O   tau(  33) = (  -0.0786407   0.1585332   1.2350439  )
     34           Fe1 tau(  34) = (   0.4999971   0.2886779   1.3690375  )
     35           Fe2 tau(  35) = (   0.4999979   0.0000022   0.1892902  )
     36           Fe1 tau(  36) = (   0.4999977   0.2886772   0.4040336  )
     37           Fe2 tau(  37) = (   0.7499981   0.1443402   0.2197276  )
     38           Fe1 tau(  38) = (   0.4999981   0.0000024   0.4684247  )
     39           Fe2 tau(  39) = (   0.7499976   0.1443401   0.6362836  )
     40           Fe1 tau(  40) = (   0.4999975   0.0000024   0.8655042  )
     41           Fe2 tau(  41) = (   0.4999976   0.2886774   0.6928190  )
     42           Fe1 tau(  42) = (   0.7499973   0.1443401   0.9220405  )
     43           Fe2 tau(  43) = (   0.4999977   0.2886779   1.0898996  )
     44           Fe1 tau(  44) = (   0.7499972   0.1443401   1.3385996  )
     45           Fe2 tau(  45) = (   0.4999975   0.0000022   1.1542901  )
     46           O   tau(  46) = (   0.6520269   0.0030333   0.3232809  )
     47           O   tau(  47) = (   0.4213581   0.1301481   0.3232802  )
     48           O   tau(  48) = (   0.8049474   0.2903112   0.1120258  )
     49           O   tau(  49) = (   0.8489409   0.2649117   1.4463057  )
     50           O   tau(  50) = (   0.8489381   0.0237690   0.1120255  )
     51           O   tau(  51) = (   0.8049430  -0.0016333   1.4463059  )
     52           O   tau(  52) = (   0.5961094   0.1189398   0.1120250  )
     53           O   tau(  53) = (   0.5961075   0.1697417   1.4463057  )
     54           O   tau(  54) = (   0.6766079   0.2998380   0.3232802  )
     55           O   tau(  55) = (   0.9024469   0.1443410   0.7791626  )
     56           O   tau(  56) = (   0.6737719   0.2763645   0.7791626  )
     57           O   tau(  57) = (   0.5755487   0.4203972   0.5508083  )
     58           O   tau(  58) = (   0.5762950   0.1573882   0.5508083  )
     59           O   tau(  59) = (   0.3481493   0.2882463   0.5508085  )
     60           O   tau(  60) = (   0.6737736   0.0123145   0.7791626  )
     61           O   tau(  61) = (   0.6520249   0.2856470   1.2350439  )
     62           O   tau(  62) = (   0.4266083   0.4218540   1.2350435  )
     63           O   tau(  63) = (   0.5762949   0.1312914   1.0075162  )
     64           O   tau(  64) = (   0.3255485   0.3012949   1.0075157  )
     65           O   tau(  65) = (   0.8481491   0.0004337   1.0075160  )
     66           O   tau(  66) = (   0.4213573   0.1585322   1.2350448  )
     67           Fe1 tau(  67) = (  -0.2500023   0.7216897   1.3690372  )
     68           Fe2 tau(  68) = (  -0.2500013   0.4330149   0.1892904  )
     69           Fe1 tau(  69) = (  -0.2500018   0.7216894   0.4040338  )
     70           Fe2 tau(  70) = (  -0.0000018   0.5773520   0.2197281  )
     71           Fe1 tau(  71) = (  -0.2500020   0.4330151   0.4684248  )
     72           Fe2 tau(  72) = (  -0.0000020   0.5773522   0.6362836  )
     73           Fe1 tau(  73) = (  -0.2500023   0.4330149   0.8655042  )
     74           Fe2 tau(  74) = (  -0.2500021   0.7216896   0.6928189  )
     75           Fe1 tau(  75) = (  -0.0000024   0.5773521   0.9220401  )
     76           Fe2 tau(  76) = (  -0.2500023   0.7216896   1.0898993  )
     77           Fe1 tau(  77) = (  -0.0000023   0.5773518   1.3385982  )
     78           Fe2 tau(  78) = (  -0.2500027   0.4330151   1.1542902  )
     79           O   tau(  79) = (  -0.0979717   0.4360461   0.3232807  )
     80           O   tau(  80) = (  -0.3286405   0.5631601   0.3232813  )
     81           O   tau(  81) = (   0.0549466   0.7233212   0.1120262  )
     82           O   tau(  82) = (   0.0989361   0.6979212   1.4463036  )
     83           O   tau(  83) = (   0.0989359   0.4567800   0.1120266  )
     84           O   tau(  84) = (   0.0549472   0.4313835   1.4463029  )
     85           O   tau(  85) = (  -0.1538882   0.5519546   0.1120264  )
     86           O   tau(  86) = (  -0.1538895   0.6027512   1.4463037  )
     87           O   tau(  87) = (  -0.0733916   0.7328495   0.3232804  )
     88           O   tau(  88) = (   0.1524472   0.5773532   0.7791624  )
     89           O   tau(  89) = (  -0.0762278   0.7093768   0.7791625  )
     90           O   tau(  90) = (  -0.1744506   0.8534095   0.5508082  )
     91           O   tau(  91) = (  -0.1737046   0.5904005   0.5508087  )
     92           O   tau(  92) = (  -0.4018504   0.7212588   0.5508084  )
     93           O   tau(  93) = (  -0.0762262   0.4453267   0.7791625  )
     94           O   tau(  94) = (  -0.0979734   0.7186577   1.2350443  )
     95           O   tau(  95) = (  -0.3233910   0.8548664   1.2350443  )
     96           O   tau(  96) = (  -0.1737048   0.5643037   1.0075158  )
     97           O   tau(  97) = (  -0.4244514   0.7343073   1.0075159  )
     98           O   tau(  98) = (   0.0981492   0.4334459   1.0075156  )
     99           O   tau(  99) = (  -0.3286422   0.5915453   1.2350440  )
    100           Fe1 tau( 100) = (   0.2499973   0.7216892   1.3690373  )
    101           Fe2 tau( 101) = (   0.2499975   0.4330145   0.1892903  )
    102           Fe1 tau( 102) = (   0.2499978   0.7216899   0.4040338  )
    103           Fe2 tau( 103) = (   0.4999976   0.5773524   0.2197273  )
    104           Fe1 tau( 104) = (   0.2499979   0.4330143   0.4684247  )
    105           Fe2 tau( 105) = (   0.4999975   0.5773522   0.6362834  )
    106           Fe1 tau( 106) = (   0.2499976   0.4330148   0.8655041  )
    107           Fe2 tau( 107) = (   0.2499977   0.7216898   0.6928190  )
    108           Fe1 tau( 108) = (   0.4999973   0.5773525   0.9220401  )
    109           Fe2 tau( 109) = (   0.2499970   0.7216900   1.0898995  )
    110           Fe1 tau( 110) = (   0.4999968   0.5773525   1.3385984  )
    111           Fe2 tau( 111) = (   0.2499975   0.4330149   1.1542898  )
    112           O   tau( 112) = (   0.4020266   0.4360451   0.3232806  )
    113           O   tau( 113) = (   0.1713574   0.5631610   0.3232801  )
    114           O   tau( 114) = (   0.5549458   0.7233241   0.1120251  )
    115           O   tau( 115) = (   0.5989379   0.6979230   1.4463041  )
    116           O   tau( 116) = (   0.5989404   0.4567811   0.1120245  )
    117           O   tau( 117) = (   0.5549435   0.4313839   1.4463042  )
    118           O   tau( 118) = (   0.3461074   0.5519521   0.1120248  )
    119           O   tau( 119) = (   0.3461088   0.6027495   1.4463033  )
    120           O   tau( 120) = (   0.4266077   0.7328511   0.3232810  )
    121           O   tau( 121) = (   0.6524469   0.5773532   0.7791624  )
    122           O   tau( 122) = (   0.4237720   0.7093769   0.7791624  )
    123           O   tau( 123) = (   0.3255489   0.8534097   0.5508087  )
    124           O   tau( 124) = (   0.3262950   0.5904004   0.5508081  )
    125           O   tau( 125) = (   0.0981494   0.7212589   0.5508086  )
    126           O   tau( 126) = (   0.4237736   0.4453268   0.7791623  )
    127           O   tau( 127) = (   0.4020265   0.7186582   1.2350448  )
    128           O   tau( 128) = (   0.1766083   0.8548646   1.2350436  )
    129           O   tau( 129) = (   0.3262949   0.5643040   1.0075157  )
    130           O   tau( 130) = (   0.0755481   0.7343072   1.0075155  )
    131           O   tau( 131) = (   0.5981491   0.4334463   1.0075155  )
    132           O   tau( 132) = (   0.1713573   0.5915446   1.2350437  )
    133           H   tau( 133) = (   0.3489360   0.2649122   1.5440511  )
    134           H   tau( 134) = (   0.3049445   0.2903098   0.0142772  )

Crystallographic axes

  site n.     atom                  positions (cryst. coord.)
      1           Fe1 tau(   1) = (  0.1666663  0.3333362  0.4839231  )
      2           Fe2 tau(   2) = ( -0.0000003  0.0000031  0.0669098  )
      3           Fe1 tau(   3) = (  0.1666661  0.3333358  0.1428167  )
      4           Fe2 tau(   4) = (  0.3333321  0.1666687  0.0776687  )
      5           Fe1 tau(   5) = ( -0.0000009  0.0000028  0.1655773  )
      6           Fe2 tau(   6) = (  0.3333323  0.1666691  0.2249115  )
      7           Fe1 tau(   7) = ( -0.0000007  0.0000030  0.3059357  )
      8           Fe2 tau(   8) = (  0.1666658  0.3333359  0.2448955  )
      9           Fe1 tau(   9) = (  0.3333326  0.1666695  0.3259199  )
     10           Fe2 tau(  10) = (  0.1666657  0.3333354  0.3852543  )
     11           Fe1 tau(  11) = (  0.3333330  0.1666698  0.4731636  )
     12           Fe2 tau(  12) = ( -0.0000006  0.0000033  0.4080149  )
     13           O   tau(  13) = (  0.1537790  0.0035025  0.1142722  )
     14           O   tau(  14) = ( -0.0035001  0.1502823  0.1142724  )
     15           O   tau(  15) = (  0.4725549  0.3352208  0.0395983  )
     16           O   tau(  16) = (  0.5018831  0.3058943  0.5112348  )
     17           O   tau(  17) = (  0.3626603  0.0274439  0.0395984  )
     18           O   tau(  18) = (  0.3040039 -0.0018826  0.5112350  )
     19           O   tau(  19) = (  0.1647810  0.1373424  0.0395986  )
     20           O   tau(  20) = (  0.1941116  0.1959985  0.5112351  )
     21           O   tau(  21) = (  0.3497197  0.3462232  0.1142725  )
     22           O   tau(  22) = (  0.4857824  0.1666704  0.2754160  )
     23           O   tau(  23) = (  0.3333313  0.3191181  0.2754159  )
     24           O   tau(  24) = (  0.3182657  0.4854329  0.1946981  )
     25           O   tau(  25) = (  0.1671633  0.1817361  0.1946981  )
     26           O   tau(  26) = (  0.0145687  0.3328386  0.1946981  )
     27           O   tau(  27) = (  0.1808836  0.0142194  0.2754159  )
     28           O   tau(  28) = (  0.3169442  0.3298355  0.4365593  )
     29           O   tau(  29) = (  0.1701665  0.4871159  0.4365599  )
     30           O   tau(  30) = (  0.1520964  0.1516020  0.3561335  )
     31           O   tau(  31) = ( -0.0004988  0.3479055  0.3561337  )
     32           O   tau(  32) = (  0.3483995  0.0005007  0.3561336  )
     33           O   tau(  33) = (  0.0128885  0.1830584  0.4365595  )
     34           Fe1 tau(  34) = (  0.6666654  0.3333366  0.4839232  )
     35           Fe2 tau(  35) = (  0.4999992  0.0000025  0.0669097  )
     36           Fe1 tau(  36) = (  0.6666655  0.3333358  0.1428166  )
     37           Fe2 tau(  37) = (  0.8333330  0.1666697  0.0776686  )
     38           Fe1 tau(  38) = (  0.4999995  0.0000028  0.1655773  )
     39           Fe2 tau(  39) = (  0.8333324  0.1666696  0.2249116  )
     40           Fe1 tau(  40) = (  0.4999990  0.0000028  0.3059358  )
     41           Fe2 tau(  41) = (  0.6666655  0.3333359  0.2448955  )
     42           Fe1 tau(  42) = (  0.8333321  0.1666695  0.3259200  )
     43           Fe2 tau(  43) = (  0.6666660  0.3333366  0.3852544  )
     44           Fe1 tau(  44) = (  0.8333320  0.1666696  0.4731641  )
     45           Fe2 tau(  45) = (  0.4999988  0.0000026  0.4080149  )
     46           O   tau(  46) = (  0.6537782  0.0035026  0.1142724  )
     47           O   tau(  47) = (  0.4964991  0.1502821  0.1142721  )
     48           O   tau(  48) = (  0.9725587  0.3352225  0.0395985  )
     49           O   tau(  49) = (  1.0018878  0.3058937  0.5112357  )
     50           O   tau(  50) = (  0.8626612  0.0274461  0.0395984  )
     51           O   tau(  51) = (  0.8040000 -0.0018860  0.5112358  )
     52           O   tau(  52) = (  0.6647793  0.1373398  0.0395982  )
     53           O   tau(  53) = (  0.6941079  0.1960008  0.5112357  )
     54           O   tau(  54) = (  0.8497194  0.3462231  0.1142721  )
     55           O   tau(  55) = (  0.9857822  0.1666706  0.2754160  )
     56           O   tau(  56) = (  0.8333310  0.3191182  0.2754160  )
     57           O   tau(  57) = (  0.8182652  0.4854329  0.1946980  )
     58           O   tau(  58) = (  0.6671632  0.1817363  0.1946980  )
     59           O   tau(  59) = (  0.5145684  0.3328382  0.1946981  )
     60           O   tau(  60) = (  0.6808833  0.0142195  0.2754160  )
     61           O   tau(  61) = (  0.8169432  0.3298367  0.4365595  )
     62           O   tau(  62) = (  0.6701659  0.4871151  0.4365594  )
     63           O   tau(  63) = (  0.6520961  0.1516023  0.3561337  )
     64           O   tau(  64) = (  0.4995012  0.3479054  0.3561335  )
     65           O   tau(  65) = (  0.8483995  0.0005008  0.3561337  )
     66           O   tau(  66) = (  0.5128859  0.1830572  0.4365598  )
     67           Fe1 tau(  67) = (  0.1666654  0.8333355  0.4839231  )
     68           Fe2 tau(  68) = ( -0.0000001  0.5000025  0.0669098  )
     69           Fe1 tau(  69) = (  0.1666658  0.8333351  0.1428166  )
     70           Fe2 tau(  70) = (  0.3333326  0.6666687  0.0776688  )
     71           Fe1 tau(  71) = ( -0.0000006  0.5000028  0.1655774  )
     72           Fe2 tau(  72) = (  0.3333324  0.6666689  0.2249116  )
     73           Fe1 tau(  73) = ( -0.0000010  0.5000025  0.3059358  )
     74           Fe2 tau(  74) = (  0.1666656  0.8333354  0.2448955  )
     75           Fe1 tau(  75) = (  0.3333320  0.6666688  0.3259199  )
     76           Fe2 tau(  76) = (  0.1666654  0.8333354  0.3852543  )
     77           Fe1 tau(  77) = (  0.3333319  0.6666684  0.4731636  )
     78           Fe2 tau(  78) = ( -0.0000013  0.5000027  0.4080150  )
     79           O   tau(  79) = (  0.1537796  0.5035026  0.1142723  )
     80           O   tau(  80) = ( -0.0034999  0.6502813  0.1142725  )
     81           O   tau(  81) = (  0.4725563  0.8352194  0.0395987  )
     82           O   tau(  82) = (  0.5018810  0.8058900  0.5112349  )
     83           O   tau(  83) = (  0.3626580  0.5274441  0.0395988  )
     84           O   tau(  84) = (  0.3040066  0.4981188  0.5112347  )
     85           O   tau(  85) = (  0.1647830  0.6373423  0.0395988  )
     86           O   tau(  86) = (  0.1941091  0.6959971  0.5112350  )
     87           O   tau(  87) = (  0.3497192  0.8462217  0.1142722  )
     88           O   tau(  88) = (  0.4857822  0.6666701  0.2754159  )
     89           O   tau(  89) = (  0.3333311  0.8191177  0.2754160  )
     90           O   tau(  90) = (  0.3182656  0.9854325  0.1946980  )
     91           O   tau(  91) = (  0.1671634  0.6817358  0.1946982  )
     92           O   tau(  92) = (  0.0145685  0.8328380  0.1946981  )
     93           O   tau(  93) = (  0.1808833  0.5142190  0.2754160  )
     94           O   tau(  94) = (  0.3169438  0.8298345  0.4365597  )
     95           O   tau(  95) = (  0.1701664  0.9871147  0.4365597  )
     96           O   tau(  96) = (  0.1520961  0.6516018  0.3561336  )
     97           O   tau(  97) = ( -0.0004989  0.8479050  0.3561336  )
     98           O   tau(  98) = (  0.3483993  0.5005002  0.3561335  )
     99           O   tau(  99) = (  0.0128866  0.6830576  0.4365596  )
    100           Fe1 tau( 100) = (  0.6666647  0.8333349  0.4839231  )
    101           Fe2 tau( 101) = (  0.4999985  0.5000020  0.0669098  )
    102           Fe1 tau( 102) = (  0.6666656  0.8333357  0.1428166  )
    103           Fe2 tau( 103) = (  0.8333322  0.6666691  0.0776685  )
    104           Fe1 tau( 104) = (  0.4999987  0.5000018  0.1655773  )
    105           Fe2 tau( 105) = (  0.8333320  0.6666690  0.2249115  )
    106           Fe1 tau( 106) = (  0.4999989  0.5000025  0.3059357  )
    107           Fe2 tau( 107) = (  0.6666655  0.8333356  0.2448955  )
    108           Fe1 tau( 108) = (  0.8333319  0.6666692  0.3259199  )
    109           Fe2 tau( 109) = (  0.6666649  0.8333359  0.3852543  )
    110           Fe1 tau( 110) = (  0.8333314  0.6666693  0.4731636  )
    111           Fe2 tau( 111) = (  0.4999988  0.5000026  0.4080148  )
    112           O   tau( 112) = (  0.6537774  0.5035016  0.1142722  )
    113           O   tau( 113) = (  0.4964986  0.6502823  0.1142721  )
    114           O   tau( 114) = (  0.9725572  0.8352228  0.0395983  )
    115           O   tau( 115) = (  1.0018840  0.8058921  0.5112351  )
    116           O   tau( 116) = (  0.8626630  0.5274453  0.0395981  )
    117           O   tau( 117) = (  0.8040032  0.4981193  0.5112352  )
    118           O   tau( 118) = (  0.6647771  0.6373394  0.0395982  )
    119           O   tau( 119) = (  0.6941064  0.6959951  0.5112348  )
    120           O   tau( 120) = (  0.8497195  0.8462236  0.1142724  )
    121           O   tau( 121) = (  0.9857820  0.6666701  0.2754159  )
    122           O   tau( 122) = (  0.8333310  0.8191178  0.2754159  )
    123           O   tau( 123) = (  0.8182652  0.9854326  0.1946982  )
    124           O   tau( 124) = (  0.6671628  0.6817356  0.1946980  )
    125           O   tau( 125) = (  0.5145684  0.8328380  0.1946981  )
    126           O   tau( 126) = (  0.6808832  0.5142191  0.2754159  )
    127           O   tau( 127) = (  0.8169440  0.8298350  0.4365598  )
    128           O   tau( 128) = (  0.6701646  0.9871126  0.4365594  )
    129           O   tau( 129) = (  0.6520960  0.6516021  0.3561336  )
    130           O   tau( 130) = (  0.4995006  0.8479049  0.3561335  )
    131           O   tau( 131) = (  0.8483995  0.5005007  0.3561335  )
    132           O   tau( 132) = (  0.5128857  0.6830568  0.4365594  )
    133           H   tau( 133) = (  0.5018831  0.3058943  0.5457864  )
    134           H   tau( 134) = (  0.4725549  0.3352208  0.0050467  )

Output text.

<comment class="example.output" id="axes">
        <module cmlx:templateRef="axes">
            <array dataType="xsd:string" dictRef="qex:specie" size="134">Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 O O O O O O O O O O O O O O O O O O O O O Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 O O O O O O O O O O O O O O O O O O O O O Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 O O O O O O O O O O O O O O O O O O O O O Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 Fe1 Fe2 O O O O O O O O O O O O O O O O O O O O O H H</array>
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                <atom id="a2" specie="Fe2" x3="-0.000019" xFract="-0.0000003" y3="0.000028" yFract="0.0000031" z3="1.936532" zFract="0.0669098" />
                <atom id="a3" specie="Fe1" x3="-0.000018" xFract="0.1666661" y3="2.953307" yFract="0.3333358" z3="4.133461" zFract="0.1428167" />
                <atom id="a4" specie="Fe2" x3="2.557596" xFract="0.3333321" y3="1.476660" yFract="0.1666687" z3="2.247919" zFract="0.0776687" />
                <atom id="a5" specie="Fe1" x3="-0.000024" xFract="-0.0000009" y3="0.000026" yFract="0.0000028" z3="4.792209" zFract="0.1655773" />
                <atom id="a6" specie="Fe2" x3="2.557597" xFract="0.3333323" y3="1.476663" yFract="0.1666691" z3="6.509484" zFract="0.2249115" />
                <atom id="a7" specie="Fe1" x3="-0.000023" xFract="-0.0000007" y3="0.000027" yFract="0.0000030" z3="8.854521" zFract="0.3059357" />
                <atom id="a8" specie="Fe2" x3="-0.000021" xFract="0.1666658" y3="2.953307" yFract="0.3333359" z3="7.087870" zFract="0.2448955" />
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                <atom id="a88" specie="O" x3="1.559608" xFract="0.4857822" y3="5.906599" yFract="0.6666701" z3="7.971204" zFract="0.2754159" />
                <atom id="a89" specie="O" x3="-0.779847" xFract="0.3333311" y3="7.257264" yFract="0.8191177" z3="7.971205" zFract="0.2754160" />
                <atom id="a90" specie="O" x3="-1.784713" xFract="0.3182656" y3="8.730787" yFract="0.9854325" z3="5.635031" zFract="0.1946980" />
                <atom id="a91" specie="O" x3="-1.777081" xFract="0.1671634" y3="6.040079" yFract="0.6817358" z3="5.635036" zFract="0.1946982" />
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                <atom id="a93" specie="O" x3="-0.779830" xFract="0.1808833" y3="4.555905" yFract="0.5142190" z3="7.971205" zFract="0.2754160" />
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                <atom id="a133" specie="H" x3="3.569782" xFract="0.5018831" y3="2.710178" yFract="0.3058943" z3="15.796381" zFract="0.5457864" />
                <atom id="a134" specie="H" x3="3.119728" xFract="0.4725549" y3="2.970008" yFract="0.3352208" z3="0.146063" zFract="0.0050467" />
            </list>
      </module>
    </comment>

Template definition.

<template id="cartesian" pattern="\s*Cartesian\saxes\s*" endPattern=".*\)\s*$\s*" endOffset="1">  <record id="type">\s*{A,qex:axeType}\s+axes.*</record>  <record repeat="2" />  <record id="atoms" repeat="*">{I,cc:serial}{A,qex:specie}\s*tau.*=\s*\({F,cc:x3}{F,cc:y3}{F,cc:z3}\)</record>  <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:x3']" args="operator=multiply operand=$number(//cml:scalar[@dictRef='cc:parameter' and starts-with(text(), 'lattice parameter')]/following-sibling::cml:scalar[@dictRef='cc:value']) format=####0.000000" />  <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:y3']" args="operator=multiply operand=$number(//cml:scalar[@dictRef='cc:parameter' and starts-with(text(), 'lattice parameter')]/following-sibling::cml:scalar[@dictRef='cc:value']) format=####0.000000" />  <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:z3']" args="operator=multiply operand=$number(//cml:scalar[@dictRef='cc:parameter' and starts-with(text(), 'lattice parameter')]/following-sibling::cml:scalar[@dictRef='cc:value']) format=####0.000000" />

    </template>
<template id="fractional" pattern="\s*Crystallographic\saxes\s*" endPattern=".*\)\s*$\s*" endPattern2="~" endOffset="1">  <record id="type">\s*{A,qex:axeType}\s+axes.*</record>  <record repeat="2" />  <record id="atoms" repeat="*">{I,cc:serial}{A,qex:specie}\s*tau.*=\s*\({F,cc:xFract}{F,cc:yFract}{F,cc:zFract}\)</record>  <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list" elementName="cml:atom" />  <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="id" value="$string(concat('a',./preceding-sibling::cml:scalar[@dictRef='cc:serial']))" />  <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="specie" value="$string(./preceding-sibling::cml:scalar[@dictRef='qex:specie'])" />  <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="xFract" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:xFract'])" />  <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="yFract" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:yFract'])" />  <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="zFract" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:zFract'])" />
    </template>
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:serial']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:serial'])])[position() = 1]/parent::*" />
<transform process="createArray" xpath="." from=".//cml:module[@cmlx:templateRef='cartesian']//cml:scalar[@dictRef='qex:specie']" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='cartesian']//cml:array[@dictRef='qex:specie']" repeat="3" />
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:x3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:x3'])])[position() = 1]/parent::*" />
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:y3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:y3'])])[position() = 1]/parent::*" />
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:z3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:z3'])])[position() = 1]/parent::*" />
<transform process="addAttribute" xpath=".//cml:atom" name="x3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:x3'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="y3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:y3'])" />
<transform process="addAttribute" xpath=".//cml:atom" name="z3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:z3'])" />
<transform process="addChild" xpath="." elementName="cml:list" dictRef="coordinates" />
<transform process="move" xpath=".//cml:atom" to="./cml:list[@dictRef='coordinates']" />
<transform process="delete" xpath=".//cml:module" />
<transform process="addUnits" xpath=".//cml:list" value="nonsi:angstrom" />