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2L_2_411731

Structure Data

Name

2L_2_411731

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

11.628

UC volume (Å³)

343.987

avg. TD₁₀

216

Lattice Parameters

11.376

10.115

7.053

26.456

87.678

95.717

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_411731_2D_bgbmin.cif
# energy = 0.631444
#FD = 11.63 T-atoms/1000 Angstroms^3

_cell_length_a           11.3761
_cell_length_b           10.1146
_cell_length_c           7.0525
_cell_angle_alpha        26.4558
_cell_angle_beta         87.6778
_cell_angle_gamma        95.7168
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.02424 0.00130 0.22286
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.06003 0.35018 0.86010
O O_12_2 0.14384 -0.13982 0.42896
O O_12_3 0.10970 1.21507 0.39467
Si Si2 0.10888 0.48161 0.89632
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.631444

_iza_sc_FrameworkDensity = 11.628430

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.024242 0.001303 0.222855
EDGE 1 -0.024242 -0.001303 -0.222855
EDGE 1 0.108875 0.481607 -0.103676
EDGE 1 0.108875 -0.518393 0.896324
EDGE 1 -0.108875 -0.481607 1.103676
ATOM 2 4 0.108875 0.481607 0.896324
EDGE 2 -0.108875 0.518393 1.103676
EDGE 2 0.024242 0.001303 1.222855
EDGE 2 0.024242 1.001303 0.222855
EDGE 2 -0.024242 -0.001303 1.777145

#MMJT_TO_anneal_parms 21 11.376078017 10.114553217 7.052508071 0.461740661 1.530265782 1.670573979 0.024241977 0.001303150 0.222855179 0.108875405 0.481606829 0.896324482 0.060034295 0.350177692 0.860099413 0.143835152 -0.139818474 0.428960953 0.109701260 1.215070196 0.394666965 0.631443970
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 6 1
# 0 11 1
# 1 14 1

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2L_2_411731

CIF file

CGD file