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10L_2_6644

Structure Data

Name

10L_2_6644

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.07

FD (T/1000 Å³)

7.505

UC volume (Å³)

1066.026

avg. TD₁₀

Lattice Parameters

12.919

5.492

16.480

90.000

114.271

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_6644_1D_bgbmin.cif
# energy = 0.072370
#FD = 7.50 T-atoms/1000 Angstroms^3

_cell_length_a           12.9195
_cell_length_b           5.4924
_cell_length_c           16.4797
_cell_angle_alpha        90.0000
_cell_angle_beta         114.2708
_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 0.06260 0.24999 0.14680
O O_11_1 0.10273 0.00000 0.20563
O O_11_2 0.10268 0.50000 0.20563
O O_12_1 0.11463 0.24986 0.07329
O O_12_2 0.07477 0.24993 -0.09626
Si Si2 0.17342 0.24989 0.00408
O O_22_1 0.24805 0.00000 0.01856
O O_22_2 0.24786 0.50000 0.01851

_iza_sc_Energy_eV_TO2 = 0.072370

_iza_sc_FrameworkDensity = 7.504544

_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 0.062599 0.249992 0.146802
EDGE 1 0.062599 -0.249992 0.146802
EDGE 1 0.062599 0.750008 0.146802
EDGE 1 0.173419 0.249894 0.004082
EDGE 1 -0.173419 0.249894 -0.004082
ATOM 2 4 0.173419 0.249894 0.004082
EDGE 2 0.173419 -0.249894 0.004082
EDGE 2 0.173419 0.750106 0.004082
EDGE 2 0.062599 0.249992 0.146802
EDGE 2 -0.062599 0.249992 -0.146802

#MMJT_TO_anneal_parms 24 12.919549851 5.492350266 16.479712387 1.994401620 0.062599148 0.249992396 0.146801506 0.173418807 0.249893825 0.004081804 0.102730433 0.205631832 0.102681228 0.205631291 0.114626751 0.249863518 0.073286291 0.074768169 0.249930140 -0.096261205 0.248052223 0.018562684 0.247862379 0.018507788 0.072370399
# Graph Descriptor
# 10
# 2
# 0 0 
# 6
# 0 21 0
# 0 24 0
# 0 0 1
# 0 3 1
# 1 21 1
# 1 24 1

Viewer

10L_2_6644

CIF file

CGD file