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12L_1_84

Structure Data

Name

12L_1_84

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

15.408

UC volume (Å³)

519.203

avg. TD₁₀

222

Lattice Parameters

4.873

19.780

7.322

90.000

132.638

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_1_84_2D_bgbmin.cif
# energy = 0.028778
#FD = 15.41 T-atoms/1000 Angstroms^3

_cell_length_a           4.8733
_cell_length_b           19.7800
_cell_length_c           7.3218
_cell_angle_alpha        90.0000
_cell_angle_beta         132.6380
_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 0.33202 0.20619 0.25459
O O_11_1 0.00000 0.16561 1.00000
O O_11_2 0.50000 0.16251 0.50000
O O_11_3 0.66312 0.22396 0.26046

_iza_sc_Energy_eV_TO2 = 0.028778

_iza_sc_FrameworkDensity = 15.408075

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.332019 0.206193 0.254595
EDGE 1 -0.332019 0.206193 -0.254595
EDGE 1 0.667981 0.206193 0.745405
EDGE 1 0.832019 0.293807 0.254595
EDGE 1 -0.167981 0.293807 0.254595

#MMJT_TO_anneal_parms 12 4.873330011 19.780017495 7.321820477 2.314969855 0.332018762 0.206192920 0.254594975 0.165612877 0.162509415 0.663118819 0.223961121 0.260459687 0.028778206
# Graph Descriptor
# 12
# 1
# 0 
# 3
# 0 3 0
# 0 7 0
# 0 21 0

Viewer

12L_1_84

CIF file

CGD file