Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_5_2_24076_bgbmin.cif
# energy = 0.362361
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           10.1486
_cell_length_b           4.6659
_cell_length_c           7.1578
_cell_angle_alpha        90.0000
_cell_angle_beta         45.0817
_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 0.12777 0.00000 0.17729
O O_11_1 0.50000 0.42858 0.50000
O O_11_2 0.30745 0.21566 0.00891
O O_12_1 0.00000 0.20917 0.18350
Si Si2 0.12745 0.42174 0.56804
O O_22_1 0.00000 0.48856 0.50000
O O_22_2 0.31026 0.21071 0.37552

_iza_sc_Energy_eV_TO2 = 0.362361

_iza_sc_FrameworkDensity = 33.332160

_iza_sc_avgTD10 = 1276.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 76 115 160 215 276 347 424 511 604 707 816 
1 4 11 24 47 76 115 160 215 276 347 424 511 604 707 816

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 10.148592827 4.665922270 7.157798924 0.786824832 0.127774346 0.177292731 0.127446869 0.421741946 0.568043860 0.428577055 0.307454422 0.215656058 0.008914736 0.000001663 0.209173053 0.183498658 0.488558275 0.310258860 0.210707190 0.375523640 0.362360811
# Graph Descriptor
# 5
# 2
# 0 0 
# 5
# 0 16 0
# 0 21 0
# 0 16 1
# 1 16 1
# 1 22 1

Viewer

5_2_24076 Dupes Run TOTOPOL

CIF file