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Test script data was ignored by git
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SanderBorgmans committed Aug 3, 2023
1 parent c14cff9 commit ea371ae
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Showing 3 changed files with 2,574 additions and 7 deletions.
213 changes: 213 additions & 0 deletions gpxrdpy/data/COF-5.cif
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data_Molecule from CHK

_cell_length_a 30.323233
_cell_length_b 30.162803
_cell_length_c 7.999823
_cell_angle_alpha 106.384919
_cell_angle_beta 55.855804
_cell_angle_gamma 120.176002
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1

loop_
_symmetry_equiv_pos_as_xyz
x,y,z

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
B0 B 0.110386 0.554958 0.265773
B1 B 0.889613 0.445042 0.234230
B2 B 0.444573 0.554958 0.234217
B3 B 0.555426 0.445042 0.265785
B4 B 0.443261 0.886518 0.249986
B5 B 0.556740 0.113482 0.250009
O6 O 0.610838 0.143901 0.242275
O7 O 0.389163 0.856099 0.257721
O8 O 0.857985 0.467886 0.244723
O9 O 0.142015 0.532114 0.255280
O10 O 0.530989 0.391870 0.278223
O11 O 0.469011 0.608130 0.221778
O12 O 0.139122 0.608130 0.278202
O13 O 0.860878 0.391870 0.221799
O14 O 0.466941 0.856099 0.242246
O15 O 0.533060 0.143901 0.257749
O16 O 0.390101 0.532114 0.244712
O17 O 0.609899 0.467886 0.255290
C18 C 0.947016 0.473670 0.243285
C19 C 0.052984 0.526330 0.256718
C20 C 0.526653 0.473670 0.256724
C21 C 0.473347 0.526330 0.243278
C22 C 0.527193 0.054386 0.250003
C23 C 0.472808 0.945614 0.249991
C24 C 0.472531 0.026679 0.256282
C25 C 0.527470 0.973321 0.243712
C26 C 0.976224 0.446793 0.226472
C27 C 0.023775 0.553207 0.273531
C28 C 0.555617 0.527328 0.232944
C29 C 0.444382 0.472672 0.267058
C30 C 0.028289 0.472672 0.232947
C31 C 0.971711 0.527328 0.267055
C32 C 0.445853 0.973321 0.256276
C33 C 0.554148 0.026679 0.243718
C34 C 0.529432 0.553207 0.226463
C35 C 0.470568 0.446793 0.273539
C36 C 0.620706 0.193867 0.244716
C37 C 0.379294 0.806133 0.255281
C38 C 0.808650 0.428144 0.241671
C39 C 0.191349 0.571856 0.258331
C40 C 0.571603 0.381805 0.270698
C41 C 0.428396 0.618195 0.229304
C42 C 0.189801 0.618194 0.270674
C43 C 0.810199 0.381806 0.229327
C44 C 0.426844 0.806133 0.244684
C45 C 0.573157 0.193867 0.255312
C46 C 0.380508 0.571856 0.241654
C47 C 0.619491 0.428144 0.258348
C48 C 0.667647 0.238348 0.238547
C49 C 0.332353 0.761652 0.261451
C50 C 0.763605 0.429938 0.247892
C51 C 0.236395 0.570062 0.252110
C52 C 0.569556 0.335610 0.272138
C53 C 0.430444 0.664390 0.227863
C54 C 0.233950 0.664390 0.272108
C55 C 0.766050 0.335610 0.227892
C56 C 0.429304 0.761652 0.238514
C57 C 0.570696 0.238348 0.261484
C58 C 0.333669 0.570062 0.247874
C59 C 0.666330 0.429938 0.252128
C60 C 0.668014 0.286318 0.243874
C61 C 0.331986 0.713682 0.256125
C62 C 0.715992 0.382966 0.246381
C63 C 0.284008 0.617034 0.253620
C64 C 0.617849 0.334639 0.260594
C65 C 0.382151 0.665361 0.239407
C66 C 0.283214 0.665361 0.260565
C67 C 0.716786 0.334639 0.239436
C68 C 0.381700 0.713682 0.243842
C69 C 0.618300 0.286318 0.256157
C70 C 0.333029 0.617034 0.246358
C71 C 0.666971 0.382966 0.253644
H72 H 0.447423 0.405434 0.291831
H73 H 0.552576 0.594566 0.208171
H74 H 0.596035 0.047020 0.240316
H75 H 0.403966 0.952980 0.259679
H76 H 0.949998 0.548770 0.279847
H77 H 0.050002 0.451230 0.220156
H78 H 0.401227 0.451230 0.279851
H79 H 0.598772 0.548770 0.220151
H80 H 0.041991 0.594565 0.291816
H81 H 0.958009 0.405435 0.208187
H82 H 0.549016 0.952980 0.240305
H83 H 0.450985 0.047020 0.259689
H84 H 0.530962 0.301950 0.280012
H85 H 0.469038 0.698050 0.219988
H86 H 0.702055 0.234469 0.232079
H87 H 0.297946 0.765531 0.267919
H88 H 0.766218 0.467508 0.257493
H89 H 0.233781 0.532492 0.242510
H90 H 0.298712 0.532492 0.257480
H91 H 0.701287 0.467508 0.242522
H92 H 0.229016 0.698050 0.279978
H93 H 0.770984 0.301950 0.220022
H94 H 0.467590 0.765531 0.232047
H95 H 0.532411 0.234469 0.267951
B96 B 0.110386 0.554958 0.765773
B97 B 0.889613 0.445042 0.734230
B98 B 0.444573 0.554958 0.734217
B99 B 0.555426 0.445042 0.765785
B100 B 0.443261 0.886518 0.749986
B101 B 0.556740 0.113482 0.750009
O102 O 0.610838 0.143901 0.742275
O103 O 0.389163 0.856099 0.757721
O104 O 0.857985 0.467886 0.744723
O105 O 0.142015 0.532114 0.755280
O106 O 0.530989 0.391870 0.778223
O107 O 0.469011 0.608130 0.721778
O108 O 0.139122 0.608130 0.778203
O109 O 0.860878 0.391870 0.721799
O110 O 0.466941 0.856099 0.742246
O111 O 0.533060 0.143901 0.757749
O112 O 0.390100 0.532114 0.744712
O113 O 0.609899 0.467886 0.755291
C114 C 0.947016 0.473670 0.743285
C115 C 0.052984 0.526330 0.756718
C116 C 0.526653 0.473670 0.756724
C117 C 0.473347 0.526330 0.743278
C118 C 0.527193 0.054386 0.750003
C119 C 0.472808 0.945614 0.749991
C120 C 0.472531 0.026679 0.756282
C121 C 0.527470 0.973321 0.743712
C122 C 0.976224 0.446793 0.726472
C123 C 0.023775 0.553207 0.773531
C124 C 0.555617 0.527328 0.732944
C125 C 0.444382 0.472672 0.767058
C126 C 0.028289 0.472672 0.732948
C127 C 0.971711 0.527328 0.767056
C128 C 0.445853 0.973321 0.756276
C129 C 0.554148 0.026679 0.743718
C130 C 0.529432 0.553207 0.726463
C131 C 0.470567 0.446793 0.773539
C132 C 0.620706 0.193867 0.744716
C133 C 0.379294 0.806133 0.755281
C134 C 0.808650 0.428144 0.741671
C135 C 0.191349 0.571856 0.758331
C136 C 0.571603 0.381805 0.770698
C137 C 0.428396 0.618195 0.729304
C138 C 0.189801 0.618194 0.770674
C139 C 0.810199 0.381806 0.729327
C140 C 0.426844 0.806133 0.744684
C141 C 0.573157 0.193867 0.755312
C142 C 0.380508 0.571856 0.741654
C143 C 0.619491 0.428144 0.758348
C144 C 0.667647 0.238348 0.738547
C145 C 0.332353 0.761652 0.761451
C146 C 0.763605 0.429938 0.747892
C147 C 0.236395 0.570062 0.752110
C148 C 0.569556 0.335610 0.772137
C149 C 0.430443 0.664390 0.727863
C150 C 0.233950 0.664390 0.772108
C151 C 0.766050 0.335610 0.727892
C152 C 0.429304 0.761652 0.738514
C153 C 0.570696 0.238348 0.761484
C154 C 0.333669 0.570062 0.747874
C155 C 0.666330 0.429938 0.752128
C156 C 0.668014 0.286318 0.743874
C157 C 0.331986 0.713682 0.756125
C158 C 0.715992 0.382966 0.746381
C159 C 0.284008 0.617034 0.753620
C160 C 0.617849 0.334639 0.760594
C161 C 0.382151 0.665361 0.739407
C162 C 0.283214 0.665361 0.760565
C163 C 0.716786 0.334639 0.739436
C164 C 0.381700 0.713682 0.743842
C165 C 0.618300 0.286318 0.756157
C166 C 0.333029 0.617034 0.746358
C167 C 0.666971 0.382966 0.753644
H168 H 0.447423 0.405434 0.791831
H169 H 0.552576 0.594566 0.708171
H170 H 0.596035 0.047020 0.740316
H171 H 0.403966 0.952980 0.759679
H172 H 0.949998 0.548770 0.779847
H173 H 0.050002 0.451230 0.720156
H174 H 0.401227 0.451230 0.779851
H175 H 0.598772 0.548770 0.720151
H176 H 0.041991 0.594565 0.791816
H177 H 0.958009 0.405435 0.708187
H178 H 0.549016 0.952980 0.740305
H179 H 0.450985 0.047020 0.759689
H180 H 0.530962 0.301950 0.780012
H181 H 0.469038 0.698050 0.719988
H182 H 0.702055 0.234469 0.732079
H183 H 0.297946 0.765531 0.767919
H184 H 0.766218 0.467508 0.757493
H185 H 0.233781 0.532492 0.742510
H186 H 0.298712 0.532492 0.757480
H187 H 0.701287 0.467508 0.742523
H188 H 0.229016 0.698050 0.779978
H189 H 0.770984 0.301950 0.720022
H190 H 0.467590 0.765531 0.732047
H191 H 0.532411 0.234469 0.767951
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