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10L_2_13309

Structure Data

Name

10L_2_13309

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

8.950

UC volume (Å³)

446.925

avg. TD₁₀

Lattice Parameters

36.661

2.784

12.884

90.000

19.866

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_10L_2_13309_1D_bgbmin.cif
# energy = 0.117690
#FD = 8.95 T-atoms/1000 Angstroms^3

_cell_length_a           36.6606
_cell_length_b           2.7844
_cell_length_c           12.8838
_cell_angle_alpha        90.0000
_cell_angle_beta         19.8664
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16950 0.50000 0.48675
O O_11_1 0.23586 0.00000 0.28725
O O_12_1 0.13274 0.50000 -0.29495
O O_12_2 0.06452 0.50000 0.69445
Si Si2 0.06077 0.50000 0.00165
O O_22_1 0.08573 0.00000 -0.00179

_iza_sc_Energy_eV_TO2 = 0.117690

_iza_sc_FrameworkDensity = 8.950185

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.169497 0.500000 0.486752
EDGE 1 0.169497 -0.500000 0.486752
EDGE 1 0.060774 0.500000 1.001654
EDGE 1 -0.060774 0.500000 0.998346
EDGE 1 0.169497 1.500000 0.486752
ATOM 2 4 0.060774 0.500000 0.001654
EDGE 2 0.060774 -0.500000 0.001654
EDGE 2 0.169497 0.500000 -0.513248
EDGE 2 -0.169497 0.500000 0.513248
EDGE 2 0.060774 1.500000 0.001654

#MMJT_TO_anneal_parms 16 36.660584418 2.784365291 12.883751256 0.346734769 0.169496965 0.486751792 0.060774251 0.001653942 0.235855079 0.287247081 0.132738090 -0.294948885 0.064519340 0.694445277 0.085725819 -0.001791507 0.117689541
# Graph Descriptor
# 10
# 2
# 20 20 
# 4
# 0 21 0
# 0 1 1
# 0 4 1
# 1 21 1

Viewer

10L_2_13309

CIF file

CGD file