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10L_2_9926

Structure Data

Name

10L_2_9926

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

17.547

UC volume (Å³)

341.924

avg. TD₁₀

109

Lattice Parameters

11.179

12.091

2.778

90.000

65.583

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_9926_1D_bgbmin.cif
# energy = 0.092211
#FD = 17.55 T-atoms/1000 Angstroms^3

_cell_length_a           11.1791
_cell_length_b           12.0907
_cell_length_c           2.7782
_cell_angle_alpha        90.0000
_cell_angle_beta         65.5828
_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 0.15007 0.25816 0.75046
O O_11_1 0.22085 0.21718 1.13275
O O_11_2 0.00000 0.21309 1.00000
O O_12_1 0.14641 0.39180 0.75651
Si Si2 0.24020 0.50000 0.60042
O O_22_1 0.32603 0.50000 -0.04238

_iza_sc_Energy_eV_TO2 = 0.092211

_iza_sc_FrameworkDensity = 17.547445

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.150075 0.258164 0.750457
EDGE 1 0.150075 0.258164 1.750457
EDGE 1 -0.150075 0.258164 1.249543
EDGE 1 0.240197 0.500000 0.600425
EDGE 1 0.150075 0.258164 -0.249543
ATOM 2 4 0.240197 0.500000 0.600425
EDGE 2 0.240197 0.500000 1.600425
EDGE 2 0.150075 0.258164 0.750457
EDGE 2 0.240197 0.500000 -0.399575
EDGE 2 0.150075 0.741836 0.750457

#MMJT_TO_anneal_parms 18 11.179128276 12.090705299 2.778236601 1.144636663 0.150074609 0.258164029 0.750456818 0.240196574 0.600424810 0.220845411 0.217175373 1.132745377 0.213090970 0.146405045 0.391797234 0.756509117 0.326033481 -0.042380310 0.092210532
# Graph Descriptor
# 10
# 2
# 0 20 
# 4
# 0 1 0
# 0 5 0
# 0 0 1
# 1 1 1

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10L_2_9926

CIF file

CGD file