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39L_2_1682

Structure Data

Name

39L_2_1682

Type Code

n/a

Spacegroup

A e m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.231

UC volume (Å³)

1308.179

avg. TD₁₀

303

Lattice Parameters

27.029

9.155

5.286

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_1682_2D_bgbmin.cif
# energy = 0.010243
#FD = 12.23 T-atoms/1000 Angstroms^3

_cell_length_a           27.0295
_cell_length_b           9.1554
_cell_length_c           5.2863
_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 0.30381 0.08240 0.00000
O O_11_1 0.32304 0.25000 -0.00622
O O_11_2 0.32437 0.00304 0.25297
O O_12_1 0.24426 0.07973 0.00054
Si Si2 0.18471 0.08243 0.00105
O O_22_1 0.16545 0.25000 0.00388
O O_22_2 0.16415 -0.00143 0.24965

_iza_sc_Energy_eV_TO2 = 0.010243

_iza_sc_FrameworkDensity = 12.230741

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.303812 0.082403 0.000000
EDGE 1 0.303812 0.417597 0.000000
EDGE 1 0.303812 -0.082403 0.500000
EDGE 1 0.184707 0.082432 0.001046
EDGE 1 0.303812 -0.082403 -0.500000
ATOM 2 4 0.184707 0.082432 0.001046
EDGE 2 0.184707 0.417568 0.001046
EDGE 2 0.184707 -0.082432 0.501046
EDGE 2 0.303812 0.082403 0.000000
EDGE 2 0.184707 -0.082432 -0.498954

#MMJT_TO_anneal_parms 21 27.029503801 9.155355784 5.286325472 0.303812322 0.082402809 0.184706610 0.082432058 0.001045885 0.323035702 -0.006222991 0.324371659 0.003041527 0.252966901 0.244259941 0.079731524 0.000542496 0.165453996 0.003876775 0.164154293 -0.001426068 0.249652535 0.010243246
# Graph Descriptor
# 39
# 2
# 0 0 
# 5
# 0 13 0
# 0 16 0
# 0 0 1
# 1 13 1
# 1 16 1

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39L_2_1682

CIF file

CGD file