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68-2_2_314151 Dupes Run TOTOPOL

Structure Data

Name

68-2_2_314151

Type Code

n/a

Spacegroup

C c c e

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

25.248

UC volume (Å³)

1267.436

avg. TD₁₀

1107

Lattice Parameters

15.254

16.360

5.079

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 60 94 138 189 243 309 388 478 570 666 773
VS T1	4.6.4.6.6.12_{8}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_68-2_2_314151_bgbmin.cif
# energy = 0.732201
#FD = 25.25 T-atoms/1000 Angstroms^3

_cell_length_a           15.2542
_cell_length_b           16.3597
_cell_length_c           5.0788
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c c e'
_symmetry_Int_Tables_number 68
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09117 0.03885 0.13526
O O_11_1 0.50000 0.00000 0.50000
O O_11_2 0.13807 0.01219 -0.12772
O O_12_1 0.10645 0.14283 0.23320
Si Si2 0.21147 0.16334 0.36899
O O_22_1 0.25000 0.25000 0.00000
O O_22_2 0.22480 0.12300 0.64820

_iza_sc_Energy_eV_TO2 = 0.732201

_iza_sc_FrameworkDensity = 25.247816

_iza_sc_avgTD10 = 1106.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 94 138 189 243 309 388 478 570 666 773 
1 4 10 21 37 60 94 138 189 243 309 388 478 570 666 773

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{8}
4.6.4.6.6.12_{8}

#MMJT_TO_anneal_parms 18 15.254200118 16.359715358 5.078798507 0.091169069 0.038852039 0.135264128 0.211472526 0.163344059 0.368986196 0.138070988 0.012191765 -0.127724343 0.106450403 0.142832722 0.233202512 0.224799507 0.122998799 0.648196730 0.732200701
# Graph Descriptor
# 68-2
# 2
# 0 0 
# 5
# 0 9 0
# 0 19 0
# 0 0 1
# 1 14 1
# 1 25 1