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2L_2_415341

Structure Data

Name

2L_2_415341

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

31.501

UC volume (Å³)

126.978

avg. TD₁₀

222

Lattice Parameters

10.440

7.277

4.386

54.868

109.182

149.423

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_2L_2_415341_2D_bgbmin.cif
# energy = 0.169525
#FD = 31.50 T-atoms/1000 Angstroms^3

_cell_length_a           10.4400
_cell_length_b           7.2774
_cell_length_c           4.3855
_cell_angle_alpha        54.8677
_cell_angle_beta         109.1824
_cell_angle_gamma        149.4228
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09119 0.32465 0.00000
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.24385 -0.26521 0.52137
O O_12_2 0.17658 0.93066 -0.17352
O O_12_3 0.33168 0.57764 1.17296
Si Si2 0.39655 0.14445 0.04220
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.169525

_iza_sc_FrameworkDensity = 31.501308

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.091188 0.324648 0.000002
EDGE 1 -0.091188 -0.324648 -0.000002
EDGE 1 0.396546 1.144448 -0.957801
EDGE 1 -0.396546 -0.144448 -0.042199
EDGE 1 0.603454 0.855552 -0.042199
ATOM 2 4 0.396546 0.144448 0.042199
EDGE 2 0.603454 0.855552 -0.042199
EDGE 2 0.091188 -0.675352 1.000002
EDGE 2 -0.091188 -0.324648 -0.000002
EDGE 2 0.908812 0.675352 -0.000002

#MMJT_TO_anneal_parms 21 10.439981686 7.277430014 4.385516522 0.957621568 1.905592196 2.607919790 0.091188005 0.324648489 0.000002371 0.396546297 0.144447917 0.042198631 0.243849813 -0.265207316 0.521373003 0.176575451 0.930658012 -0.173517378 0.331679976 0.577636240 1.172962462 0.169525342
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 9 1
# 0 21 1
# 1 21 1

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2L_2_415341

CIF file

CGD file