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81L_2_9125

Structure Data

Name

81L_2_9125

Type Code

sql

Spacegroup

P -4

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

19.479

UC volume (Å³)

410.693

avg. TD₁₀

222

Lattice Parameters

7.854

6.658

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_81L_2_9125_2D_bgbmin.cif
# energy = 0.200273
#FD = 19.48 T-atoms/1000 Angstroms^3

_cell_length_a           7.8541
_cell_length_b           7.8541
_cell_length_c           6.6577
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4'
_symmetry_Int_Tables_number 81

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00032 0.25001 0.00020
O O_11_1 0.12519 0.12492 -0.13234
O O_12_1 0.12525 0.37502 0.13276
O O_12_2 0.37496 0.12470 1.13215
Si Si2 0.49984 0.24996 0.99987
O O_22_1 0.37490 0.37516 0.86759

_iza_sc_Energy_eV_TO2 = 0.200273

_iza_sc_FrameworkDensity = 19.479413

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000318 0.250007 0.000203
EDGE 1 0.250007 -0.000318 -0.000203
EDGE 1 0.249961 0.500162 0.000126
EDGE 1 -0.249961 0.499838 0.000126
EDGE 1 -0.250007 0.000318 -0.000203
ATOM 2 4 0.499838 0.249961 0.999874
EDGE 2 0.249961 0.500162 1.000126
EDGE 2 0.749993 0.000318 0.999797
EDGE 2 0.250007 -0.000318 0.999797
EDGE 2 0.750039 0.499838 1.000126

#MMJT_TO_anneal_parms 20 7.854059772 6.657722967 0.000318496 0.250007129 0.000203042 0.499837651 0.249960674 0.999874417 0.125193264 0.124920930 -0.132339672 0.125248467 0.375022329 0.132762930 0.374955800 0.124701047 1.132150472 0.374904168 0.375161601 0.867590553 0.200272886
# Graph Descriptor
# 81
# 2
# 0 0 
# 4
# 0 15 0
# 0 19 1
# 0 22 1
# 1 20 1

Viewer

81L_2_9125

CIF file

CGD file