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11L_2_60304

Structure Data

Name

11L_2_60304

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

33.180

UC volume (Å³)

241.106

avg. TD₁₀

222

Lattice Parameters

8.711

10.245

5.770

90.000

152.080

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_60304_2D_bgbmin.cif
# energy = 0.946218
#FD = 33.18 T-atoms/1000 Angstroms^3

_cell_length_a           8.7111
_cell_length_b           10.2450
_cell_length_c           5.7698
_cell_angle_alpha        90.0000
_cell_angle_beta         152.0803
_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 0.26161 0.10704 0.99985
O O_11_1 0.06752 0.25000 0.69204
O O_12_1 0.35254 0.11829 1.36665
O O_12_2 -0.37114 0.11116 1.36941
O O_12_3 1.07907 -0.03530 0.83904
Si Si2 0.00000 0.10833 0.99999
O O_22_1 0.00565 0.25000 1.11441

_iza_sc_Energy_eV_TO2 = 0.946218

_iza_sc_FrameworkDensity = 33.180227

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.261608 0.107036 0.999846
EDGE 1 0.261608 0.392964 0.999846
EDGE 1 0.000001 0.108334 0.999993
EDGE 1 1.000001 0.108334 1.999993
EDGE 1 -0.000001 -0.108334 1.000007
ATOM 2 4 0.000001 0.108334 0.999993
EDGE 2 0.000001 0.391666 0.999993
EDGE 2 0.261608 0.107036 0.999846
EDGE 2 -0.738392 0.107036 -0.000154
EDGE 2 -0.261608 -0.107036 1.000154

#MMJT_TO_anneal_parms 23 8.711109837 10.245025430 5.769810171 2.654302022 0.261608152 0.107035617 0.999845718 0.000000970 0.108334283 0.999992608 0.067521931 0.692040491 0.352537376 0.118294725 1.366653041 -0.371138464 0.111158017 1.369412799 1.079072706 -0.035301953 0.839044148 0.005650687 1.114405846 0.946218482
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 4 1
# 0 11 1
# 1 18 1

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11L_2_60304

CIF file

CGD file