Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_30252_bgbmin.cif
# energy = 0.012507
#FD = 22.30 T-atoms/1000 Angstroms^3

_cell_length_a           8.7803
_cell_length_b           10.3942
_cell_length_c           5.9076
_cell_angle_alpha        90.0000
_cell_angle_beta         93.5259
_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 0.26918 0.14287 0.30560
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.26084 0.00000 0.41505
O O_12_1 0.43287 0.16108 0.19624
O O_12_2 0.13436 0.15819 0.10855
Si Si2 0.50000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.012507

_iza_sc_FrameworkDensity = 22.299329

_iza_sc_avgTD10 = 988.333

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 65 93 125 163 207 255 308 366 429 498 572 
1 4 10 24 42 64 90 126 166 206 252 306 368 432 496 568

loop_
_iza_sc_VertexSymbols
4.8_{8}.6.6.6.6
4.4.6.6.6.6

#MMJT_TO_anneal_parms 16 8.780323581 10.394174103 5.907609345 1.632334046 0.269175517 0.142866937 0.305598992 0.249999762 0.260836062 0.415054756 0.432874461 0.161082061 0.196240526 0.134358869 0.158193015 0.108547147 0.012507231
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 2 1
# 0 16 1

Viewer

12_2_30252 Dupes Run TOTOPOL

CIF file