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10L_2_6864

Structure Data

Name

10L_2_6864

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.49

FD (T/1000 Å³)

8.787

UC volume (Å³)

682.828

avg. TD₁₀

Lattice Parameters

10.756

24.587

2.701

90.000

72.904

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	4.4.4_{2}.4_{2}.4_{2}.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_6864_1D_bgbmin.cif
# energy = 0.487288
#FD = 8.79 T-atoms/1000 Angstroms^3

_cell_length_a           10.7559
_cell_length_b           24.5868
_cell_length_c           2.7014
_cell_angle_alpha        90.0000
_cell_angle_beta         72.9042
_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 0.35939 0.30284 0.99886
O O_11_1 0.28236 0.32139 1.58909
O O_11_2 0.50000 0.32857 1.00000
O O_12_1 0.37680 0.23831 0.80859
Si Si2 0.50000 0.20038 0.50000
O O_22_1 0.50000 0.16323 1.00000

_iza_sc_Energy_eV_TO2 = 0.487288

_iza_sc_FrameworkDensity = 8.786961

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
4.4.4_{2}.4_{2}.4_{2}.0
4.4.4_{2}.4_{2}.4_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.359389 0.302842 0.998857
EDGE 1 0.359389 0.302842 1.998857
EDGE 1 0.640611 0.302842 1.001143
EDGE 1 0.500000 0.200385 0.500000
EDGE 1 0.359389 0.302842 -0.001143
ATOM 2 4 0.500000 0.200385 0.500000
EDGE 2 0.500000 0.200385 1.500000
EDGE 2 0.359389 0.302842 0.998857
EDGE 2 0.500000 0.200385 -0.500000
EDGE 2 0.640611 0.302842 0.001143

#MMJT_TO_anneal_parms 16 10.755869571 24.586801898 2.701415065 1.272418297 0.359389007 0.302842485 0.998856940 0.200384768 0.282364618 0.321394807 1.589088405 0.328571541 0.376796958 0.238314716 0.808587119 0.163227486 0.487287823
# Graph Descriptor
# 10
# 2
# 0 5 
# 4
# 0 1 0
# 0 8 0
# 0 0 1
# 1 1 1

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10L_2_6864

CIF file

CGD file