Viewer

CIF file

# This CIF file was created by TO_anneal version 1.014

data_51_3_104383_bgbmin.cif
# energy = 0.737884
#FD = 22.22 T-atoms/1000 Angstroms^3

_cell_length_a           16.4763
_cell_length_b           7.3969
_cell_length_c           5.9077
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15315 0.19875 1.00000
O O_11_1 0.11273 0.00000 0.96257
O O_11_2 0.25000 0.18166 1.03705
O O_12_1 0.13758 0.31861 0.81716
O O_13_1 0.11283 0.30782 0.22223
Si Si2 0.08612 0.50000 0.82325
O O_22_1 0.00000 0.50000 0.00000
O O_23_1 0.09959 0.50000 0.56341
Si Si3 0.07730 0.50000 0.32658
O O_33_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.737884

_iza_sc_FrameworkDensity = 22.222546

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.5_{2}.5.8_{3}.5.8_{3}
4.5_{2}.5.8_{3}.5.8_{3}

#MMJT_TO_anneal_parms 22 16.476283986 7.396926990 5.907661085 0.153145277 0.198746200 0.999999677 0.086120122 0.823251928 0.077301990 0.326582231 0.112734753 0.962573269 0.181664170 1.037053617 0.137584400 0.318612031 0.817155445 0.112831073 0.307815350 0.222227354 0.099590811 0.563407612 0.737883507
# Graph Descriptor
# 51
# 3
# 0 13 13 
# 7
# 0 18 0
# 0 24 0
# 0 0 1
# 0 1 2
# 1 11 1
# 1 0 2
# 2 10 2

Viewer

51_3_104383 Dupes Run TOTOPOL

CIF file