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10L_2_3529

Structure Data

Name

10L_2_3529

Type Code

sql

Spacegroup

P 2/m

Energy (eV/TO₂)

0.03

FD (T/1000 Å³)

11.086

UC volume (Å³)

721.625

avg. TD₁₀

222

Lattice Parameters

11.893

27.072

5.412

90.000

155.537

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_10L_2_3529_2D_bgbmin.cif
# energy = 0.033802
#FD = 11.09 T-atoms/1000 Angstroms^3

_cell_length_a           11.8931
_cell_length_b           27.0715
_cell_length_c           5.4125
_cell_angle_alpha        90.0000
_cell_angle_beta         155.5373
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07021 0.23842 0.39037
O O_11_1 0.00000 0.20734 1.00000
O O_11_2 0.00000 0.20735 0.50000
O O_12_1 0.11021 0.28858 -0.02952
O O_12_2 0.38979 0.25284 1.02955
Si Si2 0.42979 0.30301 0.60960
O O_22_1 0.50000 0.33407 0.50000
O O_22_2 0.50000 0.33408 1.00000

_iza_sc_Energy_eV_TO2 = 0.033802

_iza_sc_FrameworkDensity = 11.086015

_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 
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
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.070205 0.238417 0.390371
EDGE 1 -0.070205 0.238417 -0.390371
EDGE 1 -0.070205 0.238417 0.609629
EDGE 1 -0.429794 0.303006 -0.609602
EDGE 1 0.570206 0.303006 1.390398
ATOM 2 4 0.429794 0.303006 0.609602
EDGE 2 0.570206 0.303006 0.390398
EDGE 2 0.570206 0.303006 1.390398
EDGE 2 -0.070205 0.238417 -0.390371
EDGE 2 0.929795 0.238417 1.609629

#MMJT_TO_anneal_parms 20 11.893096279 27.071459118 5.412549455 2.714637974 0.070205173 0.238416636 0.390370887 0.429794131 0.303006028 0.609601543 0.207336510 0.207353372 0.110205226 0.288580562 -0.029523492 0.389785753 0.252839013 1.029547606 0.334074554 0.334084369 0.033802338
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 3 0
# 0 4 0
# 0 3 1
# 0 8 1
# 1 7 1
# 1 8 1

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10L_2_3529

CIF file

CGD file