Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_23_1_16_bgbmin.cif
# energy = 0.168986
#FD = 30.85 T-atoms/1000 Angstroms^3

_cell_length_a           3.8440
_cell_length_b           8.2142
_cell_length_c           8.2139
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 2 2'
_symmetry_Int_Tables_number 23

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24999 0.16225 0.16225
O O_11_1 0.50000 0.50000 0.33221
O O_11_2 0.00000 0.33221 0.50000
O O_11_3 0.49999 0.17734 0.32267

_iza_sc_Energy_eV_TO2 = 0.168986

_iza_sc_FrameworkDensity = 30.845951

_iza_sc_avgTD10 = 1417.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 60 92 130 182 235 298 373 446 534 632 725 838

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.8_{6}

#MMJT_TO_anneal_parms 11 3.843955830 8.214200995 8.213875419 0.249988446 0.162254650 0.162253933 0.332206329 0.332210671 0.499988373 0.177341036 0.322668104 0.168986107
# Graph Descriptor
# 23
# 1
# 0 
# 3
# 0 9 0
# 0 17 0
# 0 25 0

Viewer

23_1_16 Dupes Run TOTOPOL

CIF file