Viewer

12L_2_98010

Structure Data

Name

12L_2_98010

Type Code

cqc

Spacegroup

C 2/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

14.649

UC volume (Å³)

1092.214

avg. TD₁₀

218

Lattice Parameters

21.904

11.756

5.016

90.000

122.262

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T2	3.6.4.6.0.0

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 1.021

data_12L_2_98010_2D_bgbmin.cif
# energy = 0.616316
#FD = 14.65 T-atoms/1000 Angstroms^3

_cell_length_a           21.9044
_cell_length_b           11.7558
_cell_length_c           5.0159
_cell_angle_alpha        90.0000
_cell_angle_beta         122.2616
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31994 0.24597 0.00499
O O_11_1 0.25000 0.25000 1.00000
O O_12_1 0.28383 0.12807 0.81420
O O_12_2 0.17872 0.15110 0.20663
O O_12_3 0.14683 0.22166 0.62669
Si Si2 0.19403 0.12684 0.55504
O O_22_1 0.16456 0.00000 0.55580

_iza_sc_Energy_eV_TO2 = 0.616316

_iza_sc_FrameworkDensity = 14.649034

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.319941 0.245971 0.004988
EDGE 1 0.180059 0.254029 -0.004988
EDGE 1 0.194026 0.126845 -0.444962
EDGE 1 0.305974 0.373155 -0.555038
EDGE 1 0.305974 0.373155 0.444962
ATOM 2 4 0.194026 0.126845 0.555038
EDGE 2 0.194026 -0.126845 0.555038
EDGE 2 0.319941 0.245971 1.004988
EDGE 2 0.180059 0.254029 -0.004988
EDGE 2 0.180059 0.254029 0.995012

#MMJT_TO_anneal_parms 21 21.904376476 11.755844765 5.015926597 2.133867600 0.319941376 0.245971213 0.004988269 0.194026461 0.126844774 0.555038330 0.283825420 0.128073927 0.814196193 0.178723815 0.151095882 0.206632312 0.146830270 0.221659760 0.626691443 0.164561942 0.555800066 0.616316337
# Graph Descriptor
# 12
# 2
# 0 0 
# 5
# 0 15 0
# 0 2 1
# 0 15 1
# 0 16 1
# 1 18 1

Viewer

12L_2_98010

CIF file

CGD file