Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_407293_bgbmin.cif
# energy = 0.023062
#FD = 19.44 T-atoms/1000 Angstroms^3

_cell_length_a           8.7348
_cell_length_b           18.7322
_cell_length_c           15.0899
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18440 0.32506 0.15199
O O_11_1 0.25000 0.25000 0.11458
O O_11_2 0.00000 0.32113 0.15628
O O_12_1 0.24976 0.15977 0.24999
O O_13_1 0.23522 0.38973 0.08761
Si Si2 0.18439 0.17490 0.34810
O O_22_1 0.25000 0.25000 0.38546
O O_22_2 0.00000 0.17877 0.34404
O O_24_1 0.26464 0.38978 0.41240
Si Si3 0.17140 0.08601 0.00000
O O_33_1 0.00000 0.12033 0.00000
O O_33_2 0.15817 0.00000 0.00000
Si Si4 0.17121 0.41399 0.50000
O O_44_1 0.00000 0.37955 0.50000
O O_44_2 0.15782 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.023062

_iza_sc_FrameworkDensity = 19.440789

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 22 39 63 89 118 152 195 242 290 344 404 472 540 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536 
1 4 11 24 41 60 85 119 157 196 239 290 347 406 468 536

loop_
_iza_sc_VertexSymbols
4.6.6.6_{3}.6_{2}.6_{3}
4.6.6.6_{3}.6_{2}.6_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}
4.6_{2}.6_{2}.8_{3}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 32 8.734782282 18.732239043 15.089872976 0.184404049 0.325058870 0.151993788 0.184394733 0.174898397 0.348104179 0.171400845 0.086009772 0.171213659 0.413994202 0.114577890 0.321131041 0.156283108 0.249761029 0.159769771 0.249993000 0.235220821 0.389729858 0.087611449 0.385458198 0.178771966 0.344040917 0.264635725 0.389775719 0.412404306 0.120327896 0.158170277 0.379552675 0.157823425 0.023061774
# Graph Descriptor
# 65
# 4
# 0 0 16 17 
# 11
# 0 3 0
# 0 24 0
# 0 3 1
# 0 3 2
# 1 3 1
# 1 24 1
# 1 3 3
# 2 4 2
# 2 10 2
# 3 5 3
# 3 13 3

Viewer

65_4_407293 Dupes Run TOTOPOL

CIF file