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65L_2_329

Structure Data

Name

65L_2_329

Type Code

n/a

Spacegroup

C m m m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

15.176

UC volume (Å³)

1581.445

avg. TD₁₀

360

Lattice Parameters

10.075

10.324

15.205

90.000

Topological Data

CS and VS

CS T1	1 4 8 15 24 32 40 48 56 64 72 80 88 96 104 112
VS T1	3.8.4.8.4.8
CS T2	1 4 7 12 22 31 37 47 57 61 69 81 87 93 103 111
VS T2	3.4.4.8.4.8

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_65L_2_329_2D_bgbmin.cif
# energy = 0.039007
#FD = 15.18 T-atoms/1000 Angstroms^3

_cell_length_a           10.0749
_cell_length_b           10.3237
_cell_length_c           15.2047
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15457 0.35882 0.25918
O O_11_1 0.25000 0.25000 0.30413
O O_11_2 0.17424 0.50000 0.30592
O O_11_3 0.00000 0.31468 0.26735
O O_12_1 0.19440 0.37398 0.15504
Si Si2 0.15759 0.50000 0.09640
O O_22_1 0.00000 0.50000 0.08463
O O_22_2 0.22959 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.039007

_iza_sc_FrameworkDensity = 15.175952

_iza_sc_avgTD10 = 358.667

loop_
_iza_sc_CoordinationSequence
1 4 8 15 24 32 40 48 56 64 72 80 88 96 104 112 
1 4 7 12 22 31 37 47 57 61 69 81 87 93 103 111

loop_
_iza_sc_VertexSymbols
3.8.4.8.4.8
3.4.4.8.4.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.154565 0.358816 0.259176
EDGE 1 0.345435 0.141184 0.259176
EDGE 1 0.154565 0.641184 0.259176
EDGE 1 -0.154565 0.358816 0.259176
EDGE 1 0.157592 0.500000 0.096396
ATOM 2 4 0.157592 0.500000 0.096396
EDGE 2 -0.157592 0.500000 0.096396
EDGE 2 0.157592 0.500000 -0.096396
EDGE 2 0.154565 0.358816 0.259176
EDGE 2 0.154565 0.641184 0.259176

#MMJT_TO_anneal_parms 18 10.074938560 10.323666387 15.204737522 0.154565349 0.358816437 0.259176457 0.157591967 0.096396281 0.304127383 0.174239225 0.305920866 0.314678980 0.267348990 0.194400203 0.373975298 0.155043814 0.084626294 0.229586599 0.039007146
# Graph Descriptor
# 65
# 2
# 0 19 
# 6
# 0 3 0
# 0 23 0
# 0 24 0
# 0 0 1
# 1 2 1
# 1 12 1

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65L_2_329

CIF file

CGD file