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83L_2_785

Structure Data

Name

83L_2_785

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

9.080

UC volume (Å³)

881.042

avg. TD₁₀

Lattice Parameters

12.542

5.601

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_785_1D_bgbmin.cif
# energy = 0.143216
#FD = 9.08 T-atoms/1000 Angstroms^3

_cell_length_a           12.5423
_cell_length_b           12.5423
_cell_length_c           5.6007
_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 0.16830 0.06177 0.00000
O O_11_1 0.13429 -0.06218 0.00000
O O_12_1 0.23210 0.08518 0.24999
Si Si2 0.16831 0.06177 0.50000
O O_22_1 0.13429 -0.06218 0.50000

_iza_sc_Energy_eV_TO2 = 0.143216

_iza_sc_FrameworkDensity = 9.080157

_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 0.168303 0.061774 0.000000
EDGE 1 -0.061774 0.168303 0.000000
EDGE 1 0.168308 0.061773 0.500000
EDGE 1 0.061774 -0.168303 0.000000
EDGE 1 0.168308 0.061773 -0.500000
ATOM 2 4 0.168308 0.061773 0.500000
EDGE 2 -0.061773 0.168308 0.500000
EDGE 2 0.168303 0.061774 0.000000
EDGE 2 0.061773 -0.168308 0.500000
EDGE 2 0.168303 0.061774 1.000000

#MMJT_TO_anneal_parms 13 12.542326924 5.600675410 0.168302904 0.061773883 0.168307684 0.061773269 0.134288944 -0.062176509 0.232097873 0.085183140 0.249993578 0.134290056 -0.062177684 0.143216232
# Graph Descriptor
# 83
# 2
# 13 14 
# 3
# 0 5 0
# 0 0 1
# 1 5 1

Viewer

83L_2_785

CIF file

CGD file