axes¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| Attribute | Value |
|---|---|
| source | QuantumEspresso log |
| id | axes |
| name | Cartesian and crystallographic axes |
| pattern | ^\s*Cartesian\saxes\s* |
| pattern2 | \s*Crystallographic\saxes.* |
| endPattern | .*\)\s*$\s*$\s*(?!.*Crystallographic\saxes).* |
| endPattern2 | \s*$\s*number\sof\sk\spoints.* |
| endPattern3 | ~ |
| 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 )
Input
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.4152591 0.4744890 0.3492812 )
2 C tau( 2) = ( 0.4159786 0.5719225 0.3492882 )
3 C tau( 3) = ( 0.4992805 0.4251435 0.3492812 )
4 C tau( 4) = ( 0.5007265 0.6200106 0.3492742 )
5 C tau( 5) = ( 0.5840214 0.4732386 0.3492812 )
6 C tau( 6) = ( 0.5847409 0.5706652 0.3492812 )
7 H tau( 7) = ( 0.3492742 0.4370468 0.3492812 )
8 H tau( 8) = ( 0.3505595 0.6103428 0.3492882 )
9 H tau( 9) = ( 0.4987147 0.3492742 0.3492742 )
10 H tau( 10) = ( 0.5012853 0.6958730 0.3492812 )
11 H tau( 11) = ( 0.6494474 0.4348184 0.3492882 )
12 H tau( 12) = ( 0.6507258 0.6081143 0.3492812 )
number of k points= 1
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>
<list dictRef="coordinates" units="nonsi:angstrom">
<atom id="a1" specie="Fe1" x3="-0.000018" xFract="0.1666663" y3="2.953310" yFract="0.3333362" z3="14.005906" zFract="0.4839231" />
<atom id="a2" specie="Fe2" x3="-0.000019" xFract="-0.0000003" y3="0.000028" yFract="0.0000031" z3="1.936532" zFract="0.0669098" />
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<atom id="a118" specie="O" x3="3.540844" xFract="0.6647771" y3="5.646734" yFract="0.6373394" z3="1.146067" zFract="0.0395982" />
<atom id="a119" specie="O" x3="3.540859" xFract="0.6941064" y3="6.166416" yFract="0.6959951" z3="14.796374" zFract="0.5112348" />
<atom id="a120" specie="O" x3="4.364401" xFract="0.8497195" y3="7.497417" yFract="0.8462236" z3="3.307319" zFract="0.1142724" />
<atom id="a121" specie="O" x3="6.674844" xFract="0.9857820" y3="5.906599" yFract="0.6666701" z3="7.971204" zFract="0.2754159" />
<atom id="a122" specie="O" x3="4.335390" xFract="0.8333310" y3="7.257265" yFract="0.8191178" z3="7.971204" zFract="0.2754159" />
<atom id="a123" specie="O" x3="3.330521" xFract="0.8182652" y3="8.730789" yFract="0.9854326" z3="5.635036" zFract="0.1946982" />
<atom id="a124" specie="O" x3="3.338154" xFract="0.6671628" y3="6.040078" yFract="0.6817356" z3="5.635030" zFract="0.1946980" />
<atom id="a125" specie="O" x3="1.004115" xFract="0.5145684" y3="7.378823" yFract="0.8328380" z3="5.635035" zFract="0.1946981" />
<atom id="a126" specie="O" x3="4.335407" xFract="0.6808832" y3="4.555906" yFract="0.5142191" z3="7.971203" zFract="0.2754159" />
<atom id="a127" specie="O" x3="4.112923" xFract="0.8169440" y3="7.352217" yFract="0.8298350" z3="12.635099" zFract="0.4365598" />
<atom id="a128" specie="O" x3="1.806787" xFract="0.6701646" y3="8.745674" yFract="0.9871126" z3="12.635087" zFract="0.4365594" />
<atom id="a129" specie="O" x3="3.338153" xFract="0.6520960" y3="5.773100" yFract="0.6516021" z3="10.307367" zFract="0.3561336" />
<atom id="a130" specie="O" x3="0.772893" xFract="0.4995006" y3="7.512314" yFract="0.8479049" z3="10.307365" zFract="0.3561335" />
<atom id="a131" specie="O" x3="6.119351" xFract="0.8483995" y3="4.434363" yFract="0.5005007" z3="10.307365" zFract="0.3561335" />
<atom id="a132" specie="O" x3="1.753067" xFract="0.5128857" y3="6.051784" yFract="0.6830568" z3="12.635088" zFract="0.4365594" />
<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>
Output text
<comment class="example.output" id="axes">
<module cmlx:templateRef="axes">
<array dataType="xsd:string" dictRef="qex:specie" size="12">C C C C C C H H H H H H</array>
<list dictRef="coordinates" units="nonsi:angstrom">
<atom id="a1" specie="C" x3="5.944635" y3="6.792539" z3="5.000129" />
<atom id="a2" specie="C" x3="5.954935" y3="8.187347" z3="5.000229" />
<atom id="a3" specie="C" x3="7.147442" y3="6.086135" z3="5.000129" />
<atom id="a4" specie="C" x3="7.168142" y3="8.875751" z3="5.000029" />
<atom id="a5" specie="C" x3="8.360549" y3="6.774639" z3="5.000129" />
<atom id="a6" specie="C" x3="8.370849" y3="8.169348" z3="5.000129" />
<atom id="a7" specie="H" x3="5.000029" y3="6.256536" z3="5.000129" />
<atom id="a8" specie="H" x3="5.018429" y3="8.737352" z3="5.000229" />
<atom id="a9" specie="H" x3="7.139342" y3="5.000029" z3="5.000029" />
<atom id="a10" specie="H" x3="7.176141" y3="9.961758" z3="5.000129" />
<atom id="a11" specie="H" x3="9.297153" y3="6.224635" z3="5.000229" />
<atom id="a12" specie="H" x3="9.315454" y3="8.705450" z3="5.000129" />
</list>
</module>
</comment>
Template definition
<template id="cartesian" pattern="\s*Cartesian\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*\({F,cc:x3}{F,cc:y3}{F,cc:z3}\)</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=$number(//cml:scalar[@dictRef='cc:parameter' and starts-with(text(), 'lattice parameter')]/following-sibling::cml:scalar[@dictRef='cc:value']) format=####0.000000" /> <transform process="addChild" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list" elementName="cml:atom" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="id" value="$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="$string(./preceding-sibling::cml:scalar[@dictRef='qex:specie'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="x3" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:x3'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="y3" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:y3'])" /> <transform process="addAttribute" xpath=".//cml:list[@cmlx:templateRef='atoms']/cml:list/cml:atom" name="z3" value="$string(./preceding-sibling::cml:scalar[@dictRef='cc:z3'])" />
</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="$string(./preceding-sibling::cml:scalar[@dictRef='cc:zFract'])" />
</template>
<transform process="moveRelative" xpath=".//cml:scalar[@dictRef='cc:serial']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:serial'])])[position() = 1]/parent::*" />
<transform process="createArray" xpath="." from=".//cml:module[@cmlx:templateRef='cartesian']//cml:scalar[@dictRef='qex:specie']" />
<transform process="pullup" xpath=".//cml:module[@cmlx:templateRef='cartesian']//cml:array[@dictRef='qex:specie']" repeat="3" />
<transform process="copy" xpath=".//cml:scalar[@dictRef='cc:x3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:x3'])])[position() = 1]/parent::*" />
<transform process="copy" xpath=".//cml:scalar[@dictRef='cc:y3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:y3'])])[position() = 1]/parent::*" />
<transform process="copy" xpath=".//cml:scalar[@dictRef='cc:z3']" to="(./ancestor::cml:module[@cmlx:templateRef='axes']/cml:module/cml:list/cml:list/cml:scalar[@dictRef='cc:xFract' and not(following-sibling::cml:scalar[@dictRef='cc:z3'])])[position() = 1]/parent::*" />
<transform process="addAttribute" xpath=".//cml:module[@cmlx:templateRef='fractional']//cml:atom" name="x3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:x3'])" />
<transform process="addAttribute" xpath=".//cml:module[@cmlx:templateRef='fractional']//cml:atom" name="y3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:y3'])" />
<transform process="addAttribute" xpath=".//cml:module[@cmlx:templateRef='fractional']//cml:atom" name="z3" value="$string(./following-sibling::cml:scalar[@dictRef='cc:z3'])" />
<transform process="delete" xpath="//cml:module[@cmlx:templateRef='fractional']/preceding-sibling::cml:module[@cmlx:templateRef='cartesian']" />
<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" />