Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_28343_bgbmin.cif
# energy = 0.000750
#FD = 27.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.4820
_cell_length_b           4.9218
_cell_length_c           5.2594
_cell_angle_alpha        90.0000
_cell_angle_beta         90.2459
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23003 0.00000 0.66665
O O_11_1 0.20588 0.30580 0.55953
O O_12_1 0.35689 0.00687 0.89701
O O_12_2 0.43674 0.38515 0.22953
Si Si2 0.50000 0.19514 1.00000

_iza_sc_Energy_eV_TO2 = 0.000750

_iza_sc_FrameworkDensity = 27.327218

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 16 8.481977205 4.921848174 5.259379582 1.575088484 0.230027520 0.666651272 0.195135079 0.205879751 0.305795383 0.559534643 0.356890495 0.006870795 0.897013910 0.436736796 0.385154132 0.229531240 0.000749715
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 0 1
# 0 12 1

Viewer

5_2_28343 Dupes Run TOTOPOL

CIF file