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11L_2_58629

Structure Data

Name

11L_2_58629

Type Code

cqc

Spacegroup

P 21/m

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

17.713

UC volume (Å³)

451.638

avg. TD₁₀

218

Lattice Parameters

7.427

12.041

16.008

90.000

18.390

90.000

Topological Data

CS and VS

CS T1	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T2	3.4.3.6.0.0

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_58629_2D_bgbmin.cif
# energy = 0.594148
#FD = 17.71 T-atoms/1000 Angstroms^3

_cell_length_a           7.4267
_cell_length_b           12.0414
_cell_length_c           16.0079
_cell_angle_alpha        90.0000
_cell_angle_beta         18.3903
_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 0.11395 0.00170 0.35675
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 0.37603 0.12381 0.26167
O O_12_2 0.45091 -0.03851 0.64610
O O_12_3 0.57474 -0.09312 1.13069
Si Si2 0.77284 0.12448 0.17907
O O_22_1 0.76774 0.25000 0.21812

_iza_sc_Energy_eV_TO2 = 0.594148

_iza_sc_FrameworkDensity = 17.713461

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.113955 0.001703 0.356745
EDGE 1 -0.113955 -0.001703 0.643255
EDGE 1 0.772835 0.124484 0.179075
EDGE 1 -0.772835 -0.124484 0.820925
EDGE 1 1.227165 -0.124484 -0.179075
ATOM 2 4 0.772835 0.124484 0.179075
EDGE 2 0.772835 0.375516 0.179075
EDGE 2 0.113955 0.001703 0.356745
EDGE 2 -0.113955 -0.001703 0.643255
EDGE 2 1.886045 -0.001703 -0.356745

#MMJT_TO_anneal_parms 21 7.426673823 12.041354095 16.007854544 0.320971568 0.113954891 0.001702961 0.356745059 0.772835381 0.124483789 0.179074905 0.376029692 0.123807269 0.261667865 0.450911989 -0.038505147 0.646098021 0.574736808 -0.093117003 1.130686224 0.767744815 0.218120009 0.594147922
# Graph Descriptor
# 11
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 10 1
# 0 15 1
# 1 18 1

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11L_2_58629

CIF file

CGD file