Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_38037_bgbmin.cif
# energy = 0.886052
#FD = 27.01 T-atoms/1000 Angstroms^3

_cell_length_a           14.2437
_cell_length_b           9.0149
_cell_length_c           5.5987
_cell_angle_alpha        90.0000
_cell_angle_beta         141.8231
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18971 0.17017 0.12943
O O_11_1 0.25000 0.25000 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_11_3 0.25677 0.00000 0.26351
O O_12_1 0.00000 0.16085 0.24996
Si Si2 0.08209 0.00000 0.41417
O O_22_1 0.00000 0.00000 1.00000
O O_22_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.886052

_iza_sc_FrameworkDensity = 27.006007

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 14 14.243692842 9.014884015 5.598679011 2.475280456 0.189710610 0.170174546 0.129431331 0.082092936 0.414165986 0.256771851 0.263510899 0.000001769 0.160851582 0.249964799 0.886051920
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 15 0
# 0 16 0
# 0 18 0
# 0 3 1
# 1 3 1
# 1 4 1

Viewer

12_2_38037 Dupes Run TOTOPOL

CIF file