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18L_2_2069

Structure Data

Name

18L_2_2069

Type Code

cqb

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

18.457

UC volume (Å³)

433.450

avg. TD₁₀

235

Lattice Parameters

7.627

7.002

8.116

90.000

Topological Data

CS and VS

CS T1	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T1	3.5.5.5.0.0
CS T2	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T2	3.5.3.5.0.0

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_18L_2_2069_2D_bgbmin.cif
# energy = 0.318243
#FD = 18.46 T-atoms/1000 Angstroms^3

_cell_length_a           7.6274
_cell_length_b           7.0018
_cell_length_c           8.1162
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05760 0.16944 0.31302
O O_11_1 0.50000 0.50000 0.81949
O O_12_1 0.14947 0.07355 0.47922
O O_12_2 0.31614 -0.14434 0.72526
O O_12_3 -0.13063 0.26885 0.33534
Si Si2 0.32769 0.03047 0.58327
O O_22_1 0.00000 0.50000 0.53400

_iza_sc_Energy_eV_TO2 = 0.318243

_iza_sc_FrameworkDensity = 18.456541

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63 
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64

loop_
_iza_sc_VertexSymbols
3.5.5.5.0.0
3.5.3.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.057601 0.169444 0.313021
EDGE 1 -0.057601 -0.169444 0.313021
EDGE 1 0.327686 0.030468 0.583268
EDGE 1 0.172314 0.530468 0.416732
EDGE 1 -0.172314 0.469532 0.416732
ATOM 2 4 0.327686 0.030468 0.583268
EDGE 2 0.672314 -0.030468 0.583268
EDGE 2 0.057601 0.169444 0.313021
EDGE 2 0.442399 -0.330556 0.686979
EDGE 2 0.557601 0.330556 0.686979

#MMJT_TO_anneal_parms 20 7.627414125 7.001801050 8.116197236 0.057600512 0.169443586 0.313021150 0.327685870 0.030468286 0.583267597 0.819485706 0.149466756 0.073545180 0.479216782 0.316144631 -0.144339573 0.725257510 -0.130626442 0.268853447 0.335344844 0.533996311 0.318242862
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 25 1
# 1 9 1

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18L_2_2069

CIF file

CGD file