Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_32613_bgbmin.cif
# energy = 0.765284
#FD = 17.99 T-atoms/1000 Angstroms^3

_cell_length_a           11.3494
_cell_length_b           12.2018
_cell_length_c           5.4762
_cell_angle_alpha        90.0000
_cell_angle_beta         61.6112
_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 0.08823 0.25000 0.16416
O O_11_1 0.00000 0.22702 1.00000
O O_11_2 0.00000 0.22114 0.50000
O O_11_3 0.25000 0.25000 1.00000
O O_12_1 0.36669 0.12044 0.87207
Si Si2 0.43025 0.00000 0.81778
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.765284

_iza_sc_FrameworkDensity = 17.986757

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 11.349410613 12.201810661 5.476154029 1.075318445 0.088226948 0.249999995 0.164156877 0.430248989 0.817776427 0.227020357 0.221141848 0.366694507 0.120438990 0.872067556 0.765284359
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 4 0
# 0 15 0
# 0 16 1
# 1 7 1
# 1 8 1

Viewer

12_2_32613 Dupes Run TOTOPOL

CIF file