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11L_2_23796

Structure Data

Name

11L_2_23796

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

8.803

UC volume (Å³)

908.758

avg. TD₁₀

Lattice Parameters

9.732

39.513

8.599

90.000

164.048

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_11L_2_23796_1D_bgbmin.cif
# energy = 0.100950
#FD = 8.80 T-atoms/1000 Angstroms^3

_cell_length_a           9.7319
_cell_length_b           39.5130
_cell_length_c           8.5987
_cell_angle_alpha        90.0000
_cell_angle_beta         164.0476
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.69032 0.20912 0.98757
O O_11_1 1.11669 0.19676 1.32634
O O_11_2 0.69537 0.25000 0.99876
O O_12_1 -0.15337 0.19499 1.32784
Si Si2 0.00204 0.20914 0.66723
O O_22_1 -0.42443 0.19674 0.32819
O O_22_2 -0.00088 0.25000 0.65863

_iza_sc_Energy_eV_TO2 = 0.100950

_iza_sc_FrameworkDensity = 8.803220

_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 0.690325 0.209124 0.987573
EDGE 1 1.690325 0.209124 1.987573
EDGE 1 0.690325 0.290876 0.987573
EDGE 1 1.002041 0.209137 1.667230
EDGE 1 -0.309675 0.209124 -0.012427
ATOM 2 4 0.002041 0.209137 0.667230
EDGE 2 1.002041 0.209137 1.667230
EDGE 2 0.002041 0.290863 0.667230
EDGE 2 -0.309675 0.209124 -0.012427
EDGE 2 -0.997959 0.209137 -0.332770

#MMJT_TO_anneal_parms 23 9.731945867 39.512983785 8.598675658 2.863171060 0.690324943 0.209124281 0.987573291 0.002041055 0.209137130 0.667229824 1.116694692 0.196762708 1.326341095 0.695365486 0.998762003 -0.153373200 0.194994948 1.327840040 -0.424429519 0.196737665 0.328192886 -0.000883392 0.658630463 0.100949903
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 4 0
# 0 18 0
# 0 4 1
# 1 4 1
# 1 18 1

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11L_2_23796

CIF file

CGD file