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83L_2_738

Structure Data

Name

83L_2_738

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

12.538

UC volume (Å³)

957.108

avg. TD₁₀

Lattice Parameters

10.702

8.357

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_83L_2_738_1D_bgbmin.cif
# energy = 0.123536
#FD = 12.54 T-atoms/1000 Angstroms^3

_cell_length_a           10.7017
_cell_length_b           10.7017
_cell_length_c           8.3571
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21026 0.00030 0.16343
O O_11_1 0.12317 -0.12280 0.16326
O O_11_2 0.29542 0.00048 0.00000
O O_12_1 -0.00018 0.28890 0.33295
Si Si2 0.00000 0.20966 0.50000
O O_22_1 -0.12249 0.12249 0.50000

_iza_sc_Energy_eV_TO2 = 0.123536

_iza_sc_FrameworkDensity = 12.537842

_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 0.210259 0.000295 0.163426
EDGE 1 -0.000295 0.210259 0.163426
EDGE 1 0.210259 0.000295 -0.163426
EDGE 1 0.209658 -0.000004 0.500000
EDGE 1 0.000295 -0.210259 0.163426
ATOM 2 4 0.000004 0.209658 0.500000
EDGE 2 -0.209658 0.000004 0.500000
EDGE 2 -0.000295 0.210259 0.163426
EDGE 2 0.209658 -0.000004 0.500000
EDGE 2 -0.000295 0.210259 0.836574

#MMJT_TO_anneal_parms 17 10.701679918 8.357079823 0.210258828 0.000295008 0.163426065 0.000003592 0.209658390 0.123168175 -0.122800431 0.163257305 0.295418229 0.000478916 -0.000175963 0.288902937 0.332951346 -0.122492231 0.122493982 0.123535520
# Graph Descriptor
# 83
# 2
# 0 14 
# 4
# 0 5 0
# 0 17 0
# 0 7 1
# 1 5 1

Viewer

83L_2_738

CIF file

CGD file