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18L_2_2061

Structure Data

Name

18L_2_2061

Type Code

n/a

Spacegroup

P 21 21 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.130

UC volume (Å³)

566.157

avg. TD₁₀

303

Lattice Parameters

9.150

5.283

11.712

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_18L_2_2061_2D_bgbmin.cif
# energy = 0.010177
#FD = 14.13 T-atoms/1000 Angstroms^3

_cell_length_a           9.1501
_cell_length_b           5.2829
_cell_length_c           11.7122
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21 21 2'
_symmetry_Int_Tables_number 18

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16723 0.01201 0.36256
O O_11_1 0.50000 0.50000 0.68262
O O_12_1 0.16894 0.01217 0.50001
O O_12_2 0.25607 -0.23198 0.68451
O O_12_3 0.25610 -0.23193 0.31549
Si Si2 0.16724 0.01204 0.63746
O O_22_1 0.50000 0.50000 0.31738

_iza_sc_Energy_eV_TO2 = 0.010177

_iza_sc_FrameworkDensity = 14.130201

_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 
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
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.167228 0.012014 0.362559
EDGE 1 -0.167228 -0.012014 0.362559
EDGE 1 0.167235 0.012043 0.637456
EDGE 1 0.332765 0.512043 0.362544
EDGE 1 0.332765 -0.487957 0.362544
ATOM 2 4 0.167235 0.012043 0.637456
EDGE 2 -0.167235 -0.012043 0.637456
EDGE 2 0.167228 0.012014 0.362559
EDGE 2 0.332772 -0.487986 0.637441
EDGE 2 0.332772 0.512014 0.637441

#MMJT_TO_anneal_parms 20 9.150147092 5.282938393 11.712187693 0.167227650 0.012014016 0.362558584 0.167235185 0.012042558 0.637456121 0.682617979 0.168941498 0.012170272 0.500006143 0.256065262 -0.231979867 0.684505297 0.256097617 -0.231928626 0.315493154 0.317382586 0.010176840
# Graph Descriptor
# 18
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 16 1
# 0 19 1
# 1 3 1

Viewer

18L_2_2061

CIF file

CGD file