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10L_2_12473

Structure Data

Name

10L_2_12473

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

11.617

UC volume (Å³)

344.309

avg. TD₁₀

Lattice Parameters

10.766

11.548

2.784

90.000

95.854

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_12473_1D_bgbmin.cif
# energy = 0.128399
#FD = 11.62 T-atoms/1000 Angstroms^3

_cell_length_a           10.7660
_cell_length_b           11.5477
_cell_length_c           2.7840
_cell_angle_alpha        90.0000
_cell_angle_beta         95.8540
_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 0.50000 0.30548 1.00000
O O_11_1 0.50000 0.22979 0.50000
O O_12_1 0.37683 0.38576 0.95139
Si Si2 0.29027 0.50000 0.91725
O O_22_1 0.20865 0.50000 1.38506

_iza_sc_Energy_eV_TO2 = 0.128399

_iza_sc_FrameworkDensity = 11.617408

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.500000 0.305478 1.000000
EDGE 1 0.500000 0.305478 2.000000
EDGE 1 0.290266 0.500000 0.917251
EDGE 1 0.500000 0.305478 0.000000
EDGE 1 0.709734 0.500000 1.082749
ATOM 2 4 0.290266 0.500000 0.917251
EDGE 2 0.290266 0.500000 1.917251
EDGE 2 0.500000 0.305478 1.000000
EDGE 2 0.290266 0.500000 -0.082749
EDGE 2 0.500000 0.694522 1.000000

#MMJT_TO_anneal_parms 13 10.766049967 11.547670883 2.784009320 1.672967236 0.305477744 0.290266238 0.917251046 0.229785077 0.376828033 0.385762659 0.951386890 0.208653517 1.385058828 0.128399226
# Graph Descriptor
# 10
# 2
# 6 20 
# 3
# 0 1 0
# 0 0 1
# 1 1 1

Viewer

10L_2_12473

CIF file

CGD file