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14L_2_118738

Structure Data

Name

14L_2_118738

Type Code

cqb

Spacegroup

P 21/c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

12.070

UC volume (Å³)

662.810

avg. TD₁₀

235

Lattice Parameters

11.258

8.467

7.050

90.000

99.505

90.000

Topological Data

CS and VS

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

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_118738_2D_bgbmin.cif
# energy = 0.760599
#FD = 12.07 T-atoms/1000 Angstroms^3

_cell_length_a           11.2585
_cell_length_b           8.4671
_cell_length_c           7.0498
_cell_angle_alpha        90.0000
_cell_angle_beta         99.5047
_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 0.12185 0.05310 0.08770
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.14047 0.03437 0.86213
O O_12_2 1.10630 -0.09647 0.22941
O O_12_3 0.07614 0.27670 0.65321
Si Si2 0.02793 0.10248 0.69688
O O_22_1 1.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.760599

_iza_sc_FrameworkDensity = 12.069840

_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 0.121847 0.053100 0.087696
EDGE 1 -0.121847 -0.053100 -0.087696
EDGE 1 0.027929 0.102476 -0.303124
EDGE 1 -0.027929 -0.102476 0.303124
EDGE 1 0.027929 0.397524 0.196876
ATOM 2 4 0.027929 0.102476 0.696876
EDGE 2 -0.027929 -0.102476 0.303124
EDGE 2 0.121847 0.053100 1.087696
EDGE 2 -0.121847 -0.053100 0.912304
EDGE 2 0.121847 0.446900 0.587696

#MMJT_TO_anneal_parms 19 11.258469373 8.467099757 7.049815200 1.736684619 0.121846584 0.053100270 0.087695732 0.027929015 0.102476148 0.696875504 0.140472122 0.034372834 0.862129175 1.106304931 -0.096467305 0.229413982 0.076136788 0.276702627 0.653205800 0.760599329
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 10 1
# 0 19 1
# 1 10 1

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14L_2_118738

CIF file

CGD file