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39L_2_3180

Structure Data

Name

39L_2_3180

Type Code

n/a

Spacegroup

A e m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

20.944

UC volume (Å³)

572.943

avg. TD₁₀

432

Lattice Parameters

12.378

8.993

5.147

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 39 48 57 66 75 84 93 102 111 120 129
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 10 20 28 38 46 56 64 74 82 92 100 110 118 128
VS T2	3.6_{2}.6.6.6.6

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_39L_2_3180_2D_bgbmin.cif
# energy = 0.009614
#FD = 20.94 T-atoms/1000 Angstroms^3

_cell_length_a           12.3783
_cell_length_b           8.9930
_cell_length_c           5.1469
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'A e m 2'
_symmetry_Int_Tables_number 39

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.27672 0.08814 0.00000
O O_11_1 0.32982 0.25000 0.05865
O O_11_2 0.31528 -0.03079 0.21693
O O_12_1 0.14558 0.10422 0.00578
Si Si2 0.07106 0.25000 0.05605
O O_22_1 0.03029 0.25000 0.35613

_iza_sc_Energy_eV_TO2 = 0.009614

_iza_sc_FrameworkDensity = 20.944478

_iza_sc_avgTD10 = 431.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 39 48 57 66 75 84 93 102 111 120 129 
1 4 10 20 28 38 46 56 64 74 82 92 100 110 118 128

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.276724 0.088139 0.000000
EDGE 1 0.276724 0.411861 0.000000
EDGE 1 0.276724 -0.088139 0.500000
EDGE 1 0.071060 0.250000 0.056050
EDGE 1 0.276724 -0.088139 -0.500000
ATOM 2 4 0.071060 0.250000 0.056050
EDGE 2 -0.071060 0.250000 0.556050
EDGE 2 0.276724 0.088139 0.000000
EDGE 2 -0.071060 0.250000 -0.443950
EDGE 2 0.276724 0.411861 0.000000

#MMJT_TO_anneal_parms 17 12.378301425 8.993024181 5.146889959 0.276724219 0.088138653 0.071059962 0.056050058 0.329819023 0.058651215 0.315282948 -0.030788383 0.216925048 0.145584547 0.104216117 0.005780357 0.030288484 0.356132428 0.009613778
# Graph Descriptor
# 39
# 2
# 0 3 
# 4
# 0 13 0
# 0 16 0
# 0 0 1
# 1 9 1

Viewer

39L_2_3180

CIF file

CGD file