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8L_2_272

Structure Data

Name

8L_2_272

Type Code

n/a

Spacegroup

C m

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

11.229

UC volume (Å³)

534.335

avg. TD₁₀

Lattice Parameters

7.140

31.557

8.910

90.000

164.564

90.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_8L_2_272_1D_bgbmin.cif
# energy = 0.092494
#FD = 11.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.1401
_cell_length_b           31.5572
_cell_length_c           8.9098
_cell_angle_alpha        90.0000
_cell_angle_beta         164.5641
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m'
_symmetry_Int_Tables_number 8

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.04702 0.00000
O O_11_1 0.33303 0.07102 0.40445
O O_11_2 -0.25301 0.00000 -0.14487
O O_12_1 0.62139 0.04145 0.35597
Si Si2 0.99056 0.00000 0.56746
O O_22_1 0.82591 0.00000 1.25949

_iza_sc_Energy_eV_TO2 = 0.092494

_iza_sc_FrameworkDensity = 11.228948

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.047017 0.000000
EDGE 1 1.000000 0.047017 1.000000
EDGE 1 0.000000 -0.047017 0.000000
EDGE 1 0.990564 0.000000 0.567463
EDGE 1 -1.000000 0.047017 -1.000000
ATOM 2 4 0.990564 0.000000 0.567463
EDGE 2 1.990564 0.000000 1.567463
EDGE 2 0.000000 0.047017 0.000000
EDGE 2 -0.009436 0.000000 -0.432537
EDGE 2 0.000000 -0.047017 0.000000

#MMJT_TO_anneal_parms 17 7.140057134 31.557184672 8.909823303 2.872185281 0.047017338 0.990563962 0.567463028 0.333032516 0.071019049 0.404452172 -0.253010587 -0.144873831 0.621387990 0.041450809 0.355970340 0.825906009 1.259493668 0.092493774
# Graph Descriptor
# 8
# 2
# 0 1 
# 4
# 0 4 0
# 0 9 0
# 0 0 1
# 1 4 1

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8L_2_272

CIF file

CGD file