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83L_2_288

Structure Data

Name

83L_2_288

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

11.432

UC volume (Å³)

1399.573

avg. TD₁₀

Lattice Parameters

12.041

9.653

90.000

Topological Data

CS and VS

CS T1	1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4
VS T1	3.4.3.0.3.0

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_288_1D_bgbmin.cif
# energy = 0.630132
#FD = 11.43 T-atoms/1000 Angstroms^3

_cell_length_a           12.0413
_cell_length_b           12.0413
_cell_length_c           9.6527
_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 0.09358 0.41771 0.15782
O O_11_1 0.50000 0.00000 0.12168
O O_11_2 0.13844 0.37825 0.00000
O O_12_1 0.33371 -0.01068 0.25001
O O_12_2 0.16631 0.51068 0.24999
Si Si2 0.40643 0.08229 0.34219
O O_22_1 0.00000 0.50000 0.37832
O O_22_2 0.36154 0.12175 0.50000

_iza_sc_Energy_eV_TO2 = 0.630132

_iza_sc_FrameworkDensity = 11.432091

_iza_sc_avgTD10 = 42.000

loop_
_iza_sc_CoordinationSequence
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4 
1 4 5 4 4 4 4 4 4 4 4 4 4 4 4 4

loop_
_iza_sc_VertexSymbols
3.4.3.0.3.0
3.4.3.0.3.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.093578 0.417713 0.157822
EDGE 1 -0.093578 0.582287 0.157822
EDGE 1 0.093578 0.417713 -0.157822
EDGE 1 -0.082289 0.406431 0.342191
EDGE 1 0.082289 0.593569 0.342191
ATOM 2 4 0.406431 0.082289 0.342191
EDGE 2 0.593569 -0.082289 0.342191
EDGE 2 0.406431 0.082289 0.657809
EDGE 2 0.417713 -0.093578 0.157822
EDGE 2 0.582287 0.093578 0.157822

#MMJT_TO_anneal_parms 20 12.041269978 9.652720411 0.093578003 0.417712898 0.157822318 0.406430921 0.082288697 0.342190513 0.121680537 0.138438725 0.378254559 0.333706339 -0.010676070 0.250010711 0.166309931 0.510683797 0.249993503 0.378316955 0.361542871 0.121747359 0.630132247
# Graph Descriptor
# 83
# 2
# 0 0 
# 6
# 0 2 0
# 0 17 0
# 0 5 1
# 0 8 1
# 1 3 1
# 1 18 1

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83L_2_288

CIF file

CGD file