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57L_2_42557

Structure Data

Name

57L_2_42557

Type Code

cqc

Spacegroup

P b c m

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

13.055

UC volume (Å³)

1225.613

avg. TD₁₀

218

Lattice Parameters

11.210

8.523

12.827

90.000

Topological Data

CS and VS

CS T1	1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56
VS T2	3.6.4.6.0.0

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_57L_2_42557_2D_bgbmin.cif
# energy = 0.926919
#FD = 13.05 T-atoms/1000 Angstroms^3

_cell_length_a           11.2099
_cell_length_b           8.5234
_cell_length_c           12.8274
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P b c m'
_symmetry_Int_Tables_number 57

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12950 0.49219 0.00000
O O_11_1 0.00000 0.00000 0.00000
O O_12_1 0.12816 0.46545 0.12468
O O_12_2 0.12216 0.16026 0.07953
O O_12_3 -0.09537 0.35073 0.07241
Si Si2 0.03935 0.30690 0.12857
O O_22_1 0.01459 0.26573 0.25000

_iza_sc_Energy_eV_TO2 = 0.926919

_iza_sc_FrameworkDensity = 13.054708

_iza_sc_avgTD10 = 217.500

loop_
_iza_sc_CoordinationSequence
1 4 7 13 16 17 27 27 28 40 38 40 52 50 51 65 
1 4 8 11 16 21 22 28 33 33 40 45 45 52 57 56

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.129501 0.492192 0.000001
EDGE 1 -0.129501 0.507808 -0.000001
EDGE 1 0.039345 0.306902 0.128569
EDGE 1 0.039345 0.193098 -0.128569
EDGE 1 -0.039345 0.693098 -0.128569
ATOM 2 4 0.039345 0.306902 0.128569
EDGE 2 0.039345 0.306902 0.371431
EDGE 2 0.129501 0.492192 0.000001
EDGE 2 0.129501 0.007808 -0.000001
EDGE 2 -0.129501 0.507808 -0.000001

#MMJT_TO_anneal_parms 20 11.209922857 8.523377952 12.827394691 0.129500872 0.492191960 0.000000788 0.039345300 0.306902126 0.128568897 0.128156288 0.465451300 0.124678600 0.122157040 0.160262940 0.079527092 -0.095371891 0.350732731 0.072406074 0.014589194 0.265732819 0.926918805
# Graph Descriptor
# 57
# 2
# 0 0 
# 5
# 0 10 0
# 0 0 1
# 0 7 1
# 0 10 1
# 1 15 1

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57L_2_42557

CIF file

CGD file