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14L_2_122294

Structure Data

Name

14L_2_122294

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

15.038

UC volume (Å³)

531.983

avg. TD₁₀

235

Lattice Parameters

9.284

8.583

17.621

90.000

22.265

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64
VS T1	3.5.3.5.0.0
CS T2	1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63
VS T2	3.5.5.5.0.0

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_14L_2_122294_2D_bgbmin.cif
# energy = 0.764253
#FD = 15.04 T-atoms/1000 Angstroms^3

_cell_length_a           9.2835
_cell_length_b           8.5830
_cell_length_c           17.6207
_cell_angle_alpha        90.0000
_cell_angle_beta         22.2655
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13371 0.05811 0.00916
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 -0.32098 0.04206 0.24901
O O_12_2 0.42230 -0.09054 0.85687
O O_12_3 0.27990 0.27653 0.40421
Si Si2 0.38384 0.10270 0.32441
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.764253

_iza_sc_FrameworkDensity = 15.038075

_iza_sc_avgTD10 = 234.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 15 23 25 29 35 37 43 46 52 54 60 64 
1 4 9 12 18 20 26 30 33 39 42 47 50 56 59 63

loop_
_iza_sc_VertexSymbols
3.5.3.5.0.0
3.5.5.5.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.133707 0.058113 0.009156
EDGE 1 -0.133707 -0.058113 -0.009156
EDGE 1 -0.616162 0.102701 0.324408
EDGE 1 0.616162 -0.102701 -0.324408
EDGE 1 0.383838 0.397299 -0.175592
ATOM 2 4 0.383838 0.102701 0.324408
EDGE 2 -0.383838 -0.102701 0.675592
EDGE 2 1.133707 0.058113 0.009156
EDGE 2 0.866293 -0.058113 -0.009156
EDGE 2 0.133707 0.441887 0.509156

#MMJT_TO_anneal_parms 19 9.283521919 8.583012793 17.620651465 0.388606107 0.133707140 0.058113155 0.009155895 0.383837705 0.102701058 0.324408452 -0.320983189 0.042060469 0.249012619 0.422299576 -0.090538050 0.856868189 0.279904635 0.276534812 0.404212773 0.764252557
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 6 1
# 0 12 1
# 0 19 1
# 1 10 1

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14L_2_122294

CIF file

CGD file