Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_27854_bgbmin.cif
# energy = 0.007129
#FD = 19.40 T-atoms/1000 Angstroms^3

_cell_length_a           20.1435
_cell_length_b           11.7355
_cell_length_c           13.6661
_cell_angle_alpha        90.0000
_cell_angle_beta         168.9619
_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 0.38422 0.13206 0.54273
O O_11_1 0.00000 0.18592 1.00000
O O_11_2 0.37981 0.00000 0.57106
O O_12_1 0.49874 0.13909 0.59458
O O_12_2 0.34378 0.20149 0.99625
Si Si2 0.50000 0.21940 0.50000

_iza_sc_Energy_eV_TO2 = 0.007129

_iza_sc_FrameworkDensity = 19.400755

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452 
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 17 20.143460030 11.735483454 13.666116118 2.948941224 0.384218348 0.132059135 0.542730080 0.219395161 0.185917399 0.379808986 0.571060550 0.498740985 0.139091432 0.594580661 0.343779979 0.201494263 0.996252711 0.007129298
# Graph Descriptor
# 12
# 2
# 0 5 
# 4
# 0 3 0
# 0 18 0
# 0 0 1
# 0 22 1

Viewer

12_2_27854 Dupes Run TOTOPOL

CIF file