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83L_2_112

Structure Data

Name

83L_2_112

Type Code

n/a

Spacegroup

P 4/m

Energy (eV/TO₂)

0.79

FD (T/1000 Å³)

11.610

UC volume (Å³)

1378.096

avg. TD₁₀

295

Lattice Parameters

6.998

28.143

90.000

Topological Data

CS and VS

CS T1	1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80
VS T1	4.4.5.5_{2}.5.8

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_112_2D_bgbmin.cif
# energy = 0.786448
#FD = 11.61 T-atoms/1000 Angstroms^3

_cell_length_a           6.9977
_cell_length_b           6.9977
_cell_length_c           28.1429
_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 0.00000 0.31722 0.21114
O O_11_1 0.50000 0.00000 0.17586
O O_11_2 0.18106 0.17909 0.20045
O O_12_1 0.11966 0.62651 0.26063
Si Si2 0.18059 0.50000 0.30904
O O_22_1 0.50000 0.00000 0.34517
O O_22_2 0.31946 0.67864 0.31862

_iza_sc_Energy_eV_TO2 = 0.786448

_iza_sc_FrameworkDensity = 11.610240

_iza_sc_avgTD10 = 294.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80 
1 4 10 17 22 27 32 37 43 48 53 59 64 69 75 80

loop_
_iza_sc_VertexSymbols
4.4.5.5_{2}.5.8
4.4.5.5_{2}.5.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.000000 0.317216 0.211136
EDGE 1 -0.000000 0.682784 0.211136
EDGE 1 -0.317216 0.000000 0.211136
EDGE 1 -0.180592 0.500000 0.309039
EDGE 1 0.317216 -0.000000 0.211136
ATOM 2 4 0.180592 0.500000 0.309039
EDGE 2 -0.180592 0.500000 0.309039
EDGE 2 0.500000 0.180592 0.309039
EDGE 2 -0.000000 0.682784 0.211136
EDGE 2 0.500000 0.819408 0.309039

#MMJT_TO_anneal_parms 19 6.997690929 28.142927848 0.000000426 0.317215560 0.211136361 0.180591646 0.499999838 0.309039414 0.175861358 0.181064638 0.179085085 0.200453500 0.119657267 0.626506206 0.260633393 0.345173716 0.319457769 0.678635816 0.318624594 0.786448470
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 2 0
# 0 5 0
# 0 2 1
# 1 2 1
# 1 6 1

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83L_2_112

CIF file

CGD file