Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_241564_bgbmin.cif
# energy = 0.686059
#FD = 12.05 T-atoms/1000 Angstroms^3

_cell_length_a           10.8797
_cell_length_b           10.8797
_cell_length_c           22.4388
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10068 0.09554 0.05990
O O_11_1 0.00000 1.00000 0.05104
O O_11_2 0.15462 0.15462 0.00000
O O_12_1 0.19140 0.00059 0.09389
O O_12_2 0.01123 0.83152 0.08608
Si Si2 0.15912 0.85039 0.07486
O O_22_1 0.21849 0.75000 0.12500
O O_22_2 0.17886 0.82114 0.00000

_iza_sc_Energy_eV_TO2 = 0.686059

_iza_sc_FrameworkDensity = 12.047945

_iza_sc_avgTD10 = 339.000

loop_
_iza_sc_CoordinationSequence
1 4 5 8 14 18 26 40 58 76 82 96 126 152 174 192 
1 4 7 9 13 20 29 42 62 75 84 103 126 153 180 194

loop_
_iza_sc_VertexSymbols
3.4.3.4.4.18_{242}
3.18_{396}.4.18_{242}.4.18_{242}

#MMJT_TO_anneal_parms 18 10.879739869 22.438817350 0.100677260 0.095540341 0.059903594 0.159118234 0.850390134 0.074860205 0.051042034 0.154616560 0.191399238 0.000588926 0.093893636 0.011234567 0.831516185 0.086082855 0.218485835 0.821138578 0.686059177
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 4 1
# 1 14 1
# 1 22 1

Viewer

98_2_241564 Dupes Run TOTOPOL

CIF file