Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_59_3_873_bgbmin.cif
# energy = 0.786058
#FD = 16.71 T-atoms/1000 Angstroms^3

_cell_length_a           16.2146
_cell_length_b           16.3306
_cell_length_c           5.4255
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21207 0.21306 0.24996
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.29946 0.16684 0.25044
O O_13_1 0.16787 0.30096 0.24974
Si Si2 0.35623 0.08517 0.25066
O O_22_1 0.30284 0.00000 0.25021
O O_23_1 0.41220 0.08716 0.00088
O O_23_2 0.08793 0.41300 0.49922
Si Si3 0.08581 0.35752 0.24935
O O_33_1 0.00000 0.30459 0.24971

_iza_sc_Energy_eV_TO2 = 0.786058

_iza_sc_FrameworkDensity = 16.705517

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393

loop_
_iza_sc_VertexSymbols
4.4.4.4.12.16_{2}
4.6.4.6.6.12
4.6.4.6.6.12

#MMJT_TO_anneal_parms 28 16.214628853 16.330631939 5.425519295 0.212069012 0.213060612 0.249963478 0.356233572 0.085173954 0.250662154 0.085808559 0.357515068 0.249353752 0.299456062 0.166843019 0.250439476 0.167869543 0.300962095 0.249739841 0.302843931 0.250208874 0.412195221 0.087160308 0.000877121 0.087930085 0.413004548 0.499222236 0.304585793 0.249713936 0.786058473
# Graph Descriptor
# 59
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 14 0
# 0 0 1
# 0 0 2
# 1 23 1
# 1 13 2
# 1 14 2
# 2 25 2

Viewer

59_3_873 Dupes Run TOTOPOL

CIF file