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11L_2_80722

Structure Data

Name

11L_2_80722

Type Code

sql

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

1.442

UC volume (Å³)

2774.363

avg. TD₁₀

222

Lattice Parameters

5.562

5.223

95.571

90.000

87.755

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_80722_2D_bgbmin.cif
# energy = 0.114023
#FD = 1.44 T-atoms/1000 Angstroms^3

_cell_length_a           5.5617
_cell_length_b           5.2235
_cell_length_c           95.5713
_cell_angle_alpha        90.0000
_cell_angle_beta         87.7554
_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 0.00750 0.25000 0.49014
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.26306 0.25000 0.48061
O O_12_2 0.76273 0.25000 0.48110
Si Si2 0.50579 0.25000 0.49014
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.114023

_iza_sc_FrameworkDensity = 1.441783

_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 0.007500 0.250000 0.490143
EDGE 1 -0.007500 -0.250000 0.509857
EDGE 1 0.505786 0.250000 0.490142
EDGE 1 -0.494214 0.250000 0.490142
EDGE 1 -0.007500 0.750000 0.509857
ATOM 2 4 0.505786 0.250000 0.490142
EDGE 2 0.494214 -0.250000 0.509858
EDGE 2 0.007500 0.250000 0.490143
EDGE 2 1.007500 0.250000 0.490143
EDGE 2 0.494214 0.750000 0.509858

#MMJT_TO_anneal_parms 12 5.561672006 5.223488507 95.571302452 1.531621528 0.007500443 0.490143309 0.505785663 0.490142361 0.263055649 0.480605804 0.762730485 0.481095698 0.114023288
# Graph Descriptor
# 11
# 2
# 10 10 
# 4
# 0 10 0
# 0 0 1
# 0 6 1
# 1 13 1

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11L_2_80722

CIF file

CGD file