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10L_2_494

Structure Data

Name

10L_2_494

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.33

FD (T/1000 Å³)

3.360

UC volume (Å³)

2380.984

avg. TD₁₀

Lattice Parameters

22.452

39.663

2.737

90.000

77.695

90.000

Topological Data

CS and VS

CS T1	1 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.5_{3}.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_494_1D_bgbmin.cif
# energy = 0.328072
#FD = 3.36 T-atoms/1000 Angstroms^3

_cell_length_a           22.4518
_cell_length_b           39.6631
_cell_length_c           2.7366
_cell_angle_alpha        90.0000
_cell_angle_beta         77.6955
_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 0.07223 0.26684 0.24916
O O_11_1 0.09349 0.24757 0.71208
O O_11_2 0.00000 0.27020 0.50000
O O_12_1 0.09985 0.30408 1.07523
Si Si2 0.07228 0.34133 0.99781
O O_22_1 0.09362 0.36060 0.46037
O O_22_2 0.00000 0.33804 1.00000

_iza_sc_Energy_eV_TO2 = 0.328072

_iza_sc_FrameworkDensity = 3.359906

_iza_sc_avgTD10 = 77.000

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

loop_
_iza_sc_VertexSymbols
4.4.4.4.5_{3}.0
4.4.4.4.5_{3}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.072229 0.266840 0.249159
EDGE 1 0.072229 0.266840 1.249159
EDGE 1 -0.072229 0.266840 0.750841
EDGE 1 0.072280 0.341330 -0.002190
EDGE 1 0.072229 0.266840 -0.750841
ATOM 2 4 0.072280 0.341330 0.997810
EDGE 2 0.072280 0.341330 1.997810
EDGE 2 -0.072280 0.341330 1.002190
EDGE 2 0.072229 0.266840 1.249159
EDGE 2 0.072280 0.341330 -0.002190

#MMJT_TO_anneal_parms 21 22.451826322 39.663133108 2.736634309 1.356042463 0.072229201 0.266840156 0.249159251 0.072279712 0.341329816 0.997809961 0.093488447 0.247565077 0.712080268 0.270203169 0.099850252 0.304079300 1.075229393 0.093616485 0.360597654 0.460368768 0.338042552 0.328072493
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 1 0
# 0 4 0
# 0 2 1
# 1 1 1
# 1 5 1

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10L_2_494

CIF file

CGD file