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13L_2_4

Structure Data

Name

13L_2_4

Type Code

sql

Spacegroup

P 2/c

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

31.905

UC volume (Å³)

250.746

avg. TD₁₀

222

Lattice Parameters

15.864

2.764

23.623

90.000

165.992

90.000

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_13L_2_4_2D_bgbmin.cif
# energy = 0.965912
#FD = 31.90 T-atoms/1000 Angstroms^3

_cell_length_a           15.8637
_cell_length_b           2.7643
_cell_length_c           23.6228
_cell_angle_alpha        90.0000
_cell_angle_beta         165.9922
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.53650 0.18136
O O_11_1 -0.23222 0.03825 0.02632
O O_11_2 0.00000 0.51836 0.25000
O O_12_1 0.30074 0.51582 0.32053
Si Si2 0.00000 0.51309 0.06829
O O_22_1 -0.22883 0.01317 -0.07744
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.965912

_iza_sc_FrameworkDensity = 31.904690

_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 0.000003 0.536505 0.181363
EDGE 1 0.000003 1.536505 0.181363
EDGE 1 -0.000003 0.536505 0.318637
EDGE 1 0.000000 0.513093 0.068288
EDGE 1 0.000003 -0.463495 0.181363
ATOM 2 4 0.000000 0.513093 0.068288
EDGE 2 0.000000 1.513093 0.068288
EDGE 2 -0.000000 0.486907 -0.068288
EDGE 2 0.000003 0.536505 0.181363
EDGE 2 0.000000 -0.486907 0.068288

#MMJT_TO_anneal_parms 20 15.863707813 2.764304849 23.622790066 2.897109623 0.000002910 0.536504780 0.181363167 0.000000252 0.513093130 0.068288399 -0.232219018 0.038252286 0.026315508 0.518362220 0.300738522 0.515815858 0.320533859 -0.228828164 0.013172904 -0.077441540 0.965911595
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 1 0
# 0 3 0
# 0 0 1
# 1 1 1
# 1 11 1

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13L_2_4

CIF file

CGD file