Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_74_2_1844_bgbmin.cif
# energy = 0.010599
#FD = 15.26 T-atoms/1000 Angstroms^3

_cell_length_a           10.0473
_cell_length_b           10.0601
_cell_length_c           20.7399
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14838 0.09019 0.19697
O O_11_1 0.25000 0.02867 0.25000
O O_11_2 0.14420 0.25000 0.20443
O O_11_3 0.00000 0.03081 0.20837
O O_12_1 0.19882 0.05205 0.12497
Si Si2 0.16008 0.10179 0.05293
O O_22_1 0.22154 0.00000 1.00000
O O_22_2 0.21918 0.25000 0.04117
O O_22_3 0.00000 0.10562 0.04572

_iza_sc_Energy_eV_TO2 = 0.010599

_iza_sc_FrameworkDensity = 15.264919

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 22 10.047265761 10.060084329 20.739867144 0.148383351 0.090188843 0.196974343 0.160076375 0.101789170 0.052929278 0.028665824 0.144201166 0.204427822 0.030808603 0.208374500 0.198816585 0.052048522 0.124970025 0.221536410 0.219180762 0.041169022 0.105615832 0.045716215 0.010599379
# Graph Descriptor
# 74
# 2
# 0 0 
# 7
# 0 8 0
# 0 18 0
# 0 21 0
# 0 0 1
# 1 10 1
# 1 18 1
# 1 21 1

Viewer

74_2_1844 Dupes Run TOTOPOL

CIF file