Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_18_2_750_bgbmin.cif
# energy = 0.125420
#FD = 29.49 T-atoms/1000 Angstroms^3

_cell_length_a           8.6493
_cell_length_b           4.7228
_cell_length_c           6.6399
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14824 0.10687 0.00000
O O_11_1 0.50000 0.50000 0.86967
O O_11_2 0.26031 0.33918 0.09598
O O_12_1 0.09438 0.26470 0.79360
Si Si2 0.14812 0.34368 0.56294
O O_22_1 0.50000 0.00000 0.54588
O O_22_2 0.20184 0.05428 0.44762

_iza_sc_Energy_eV_TO2 = 0.125420

_iza_sc_FrameworkDensity = 29.494947

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 20 8.649283781 4.722816580 6.639893955 0.148242283 0.106872241 0.000004955 0.148121150 0.343684338 0.562938290 0.869667672 0.260310557 0.339184106 0.095976985 0.094384214 0.264701422 0.793603004 0.545882466 0.201836137 0.054284371 0.447616357 0.125420474
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 15 0
# 0 2 1
# 1 6 1
# 1 16 1

Viewer

18_2_750 Dupes Run TOTOPOL

CIF file