Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_45_bgbmin.cif
# energy = 0.362176
#FD = 30.09 T-atoms/1000 Angstroms^3

_cell_length_a           8.3757
_cell_length_b           7.5947
_cell_length_c           7.1351
_cell_angle_alpha        90.0000
_cell_angle_beta         144.1470
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19659 0.17702 0.16312
O O_11_1 0.50000 0.50000 0.50000
O O_11_2 0.25000 0.25000 0.00000
O O_11_3 0.00000 0.32839 0.05802

_iza_sc_Energy_eV_TO2 = 0.362176

_iza_sc_FrameworkDensity = 30.093412

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 10 8.375734670 7.594743029 7.135133902 2.515840569 0.196590455 0.177016882 0.163122718 0.000000006 0.328390171 0.058023533 0.362176429
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 9 0
# 0 17 0
# 0 23 0

Viewer

15_1_45 Dupes Run TOTOPOL

CIF file