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To discuss more about ill-formatted .cif files #16

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bobleesj opened this issue Jul 9, 2024 · 0 comments
Open

To discuss more about ill-formatted .cif files #16

bobleesj opened this issue Jul 9, 2024 · 0 comments
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documentation Improvements or additions to documentation

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bobleesj commented Jul 9, 2024

As the moment, I am tracking .cif files that are ill-formmated.

 M(18h)1 Fe 18 h 0.5 0.5 0.156 0.71
 M(18h)2 Ga 18 h 0.5 0.5 0.156 0.29
 M(18f)1 Ga 18 f 0.298 0 0 0.77
 M(18f)2 Fe 18 f 0.298 0 0 0.23
 Fe Fe 9 d 0.5 0 0.5 1
 M(6c)1 Ga 6 c 0 0 0.104 0.80
 M(6c)2 Fe 6 c 0 0 0.104 0.20
 Y Y 6 c 0 0 0.349 1

1150522.cif

 8j1 Fe 8 j 0.27687 0.5 0 0.812
 8j2 Si 8 j 0.27687 0.5 0 0.188
 8i Fe 8 i 0.35831 0 0 1
 8f1 Fe 8 f 0.25 0.25 0.25 0.718
 8f2 Si 8 f 0.25 0.25 0.25 0.282
 Y Y 2 a 0 0 0 1

1938324.cif

 S11' Sn 8 h 0.476 0.2442 0.34 0.23
 Sn11 Sn 8 h 0.4851 0.2487 0.3451 0.77
 Sn08 Sn 4 g 0.04035 0.55678 0 1
 Gd11 Gd 4 g 0.0634 0.1408 0 0.77
 G11' Gd 4 g 0.0672 0.1252 0 0.23
 R02' Ru 4 g 0.1317 0.22607 0 0.23
 Gd01 Gd 4 g 0.14 0.34101 0 1
 R12' Ru 4 g 0.141 0.6833 0 0.23
 Sn12 Sn 4 g 0.1451 0.67532 0 0.77

1222552.cif

Si2 Si 8 k 0.0585 0.5585 0.39 0.2
Si1 Si 8 j 0.0023 0.2048 0.5 0.94
Pt7 Pt 8 j 0.06361 0.42033 0.5 0.5
Pt1 Pt 8 j 0.09538 0.05944 0.5 1
Pt2 Pt 8 j 0.13009 0.21432 0.5 1
SI11 Si 8 j 0.228 0.016 0.5 0.06
Pt3 Pt 8 j 0.30553 0.0686 0.5 1
Yb1 Yb 8 i 0.04271 0.31841 0 1
Pt4 Pt 8 i 0.04205 0.15028 0 1
Yb2 Yb 8 i 0.20212 0.1257 0 1
Si5 Si 4 h 0.0634 0.5634 0.5 0.6
Pt6 Pt 4 h 0.21487 0.71487 0.5 1

1031032.cif

Pd8B Pd 16 e 0.55139 0.55139 0.55139 0.119
Pd4 Pd 16 e 0.62624 0.62624 0.62624 0.968
In9A In 16 e 0.6979 0.6979 0.6979 0.881
Pd9B Pd 16 e 0.6979 0.6979 0.6979 0.119
Pd5 Pd 16 e 0.82149 0.82149 0.82149 0.968
Pr4 Pr 16 e 0.90456 0.90456 0.90456 1
M10A In 4 a 0 0 0 0.881
M10B Pd 4 a 0 0 0 0.119
@bobleesj bobleesj changed the title To discuss more in ill-formated files To discuss more about ill-formatted .cif files Jul 9, 2024
@bobleesj bobleesj self-assigned this Jul 9, 2024
@bobleesj bobleesj added the documentation Improvements or additions to documentation label Jul 9, 2024
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