Viewer

17L_2_42942

Structure Data

Name

17L_2_42942

Type Code

n/a

Spacegroup

P 2 2 21

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

31.693

UC volume (Å³)

252.424

avg. TD₁₀

516

Lattice Parameters

12.969

3.921

4.963

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 25 38 51 66 81 96 112 128 144 160 176 192
VS T1	4.4.4.4.10.10_{16}
CS T2	1 4 10 19 31 44 57 71 85 99 114 129 144 160 176 192
VS T2	4.6.4.6.6.10_{16}

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_17L_2_42942_2D_bgbmin.cif
# energy = 0.519631
#FD = 31.69 T-atoms/1000 Angstroms^3

_cell_length_a           12.9692
_cell_length_b           3.9213
_cell_length_c           4.9635
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 21'
_symmetry_Int_Tables_number 17

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10581 0.24740 0.24960
O O_11_1 0.00000 0.47499 0.25000
O O_11_2 0.10548 0.00000 1.00000
O O_11_3 0.10010 0.00000 0.50000
O O_12_1 0.21690 0.44596 0.24458
Si Si2 0.32961 0.25684 0.27903
O O_22_1 0.36736 0.00000 1.00000
O O_22_2 0.29755 0.00000 0.50000
O O_22_3 0.40165 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.519631

_iza_sc_FrameworkDensity = 31.692975

_iza_sc_avgTD10 = 515.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 38 51 66 81 96 112 128 144 160 176 192 
1 4 10 19 31 44 57 71 85 99 114 129 144 160 176 192

loop_
_iza_sc_VertexSymbols
4.4.4.4.10.10_{16}
4.6.4.6.6.10_{16}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.105809 0.247403 0.249601
EDGE 1 -0.105809 0.247403 0.250399
EDGE 1 0.105809 -0.247403 -0.249601
EDGE 1 0.105809 -0.247403 0.750399
EDGE 1 0.329607 0.256839 0.279032
ATOM 2 4 0.329607 0.256839 0.279032
EDGE 2 0.329607 -0.256839 -0.279032
EDGE 2 0.329607 -0.256839 0.720968
EDGE 2 0.329607 0.743161 0.720968
EDGE 2 0.105809 0.247403 0.249601

#MMJT_TO_anneal_parms 18 12.969220885 3.921271376 4.963479036 0.105808666 0.247402949 0.249600580 0.329607477 0.256838638 0.279032101 0.474993752 0.105481831 0.100104454 0.216903058 0.445955176 0.244577427 0.367364942 0.297550262 0.401653018 0.519631175
# Graph Descriptor
# 17
# 2
# 0 0 
# 7
# 0 11 0
# 0 15 0
# 0 16 0
# 0 0 1
# 1 15 1
# 1 16 1
# 1 19 1

Viewer

17L_2_42942

CIF file

CGD file