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12L_1_107

Structure Data

Name

12L_1_107

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.172

UC volume (Å³)

377.854

avg. TD₁₀

303

Lattice Parameters

15.858

9.086

8.351

90.000

18.303

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_12L_1_107_2D_bgbmin.cif
# energy = 0.009802
#FD = 21.17 T-atoms/1000 Angstroms^3

_cell_length_a           15.8580
_cell_length_b           9.0856
_cell_length_c           8.3511
_cell_angle_alpha        90.0000
_cell_angle_beta         18.3026
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10187 0.16674 0.00001
O O_11_1 0.00000 0.16697 1.00000
O O_11_2 0.17590 0.00000 -0.08013
O O_11_3 0.36598 0.27003 0.54006

_iza_sc_Energy_eV_TO2 = 0.009802

_iza_sc_FrameworkDensity = 21.172199

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.101867 0.166738 0.000014
EDGE 1 -0.101867 0.166738 -0.000014
EDGE 1 0.101867 -0.166738 0.000014
EDGE 1 0.601867 0.333262 -0.999986
EDGE 1 -0.398133 0.333262 1.000014

#MMJT_TO_anneal_parms 13 15.858039867 9.085577890 8.351107552 0.319439934 0.101866571 0.166738088 0.000013610 0.166968968 0.175897443 -0.080129480 0.365982788 0.270033551 0.540063689 0.009802295
# Graph Descriptor
# 12
# 1
# 0 
# 3
# 0 3 0
# 0 18 0
# 0 23 0

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12L_1_107

CIF file

CGD file