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2L_2_442853

Structure Data

Name

2L_2_442853

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

8.556

UC volume (Å³)

467.505

avg. TD₁₀

216

Lattice Parameters

18.201

7.189

4.988

69.200

88.522

126.224

Topological Data

CS and VS

CS T1	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T1	3.6.4.6.0.0
CS T2	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T2	3.4.3.6.0.0

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_2L_2_442853_2D_bgbmin.cif
# energy = 0.670748
#FD = 8.56 T-atoms/1000 Angstroms^3

_cell_length_a           18.2006
_cell_length_b           7.1887
_cell_length_c           4.9878
_cell_angle_alpha        69.1995
_cell_angle_beta         88.5223
_cell_angle_gamma        126.2237
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08138 0.23370 0.21901
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.10137 0.03779 0.22381
O O_12_2 -0.02716 0.71904 0.01638
O O_12_3 -0.09689 0.64307 0.54937
Si Si2 0.00001 0.73650 0.31798
O O_22_1 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.670748

_iza_sc_FrameworkDensity = 8.556009

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65 
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55

loop_
_iza_sc_VertexSymbols
3.4.3.6.0.0
3.6.4.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.081383 0.233697 0.219012
EDGE 1 -0.081383 -0.233697 0.780988
EDGE 1 0.000006 -0.263497 0.317984
EDGE 1 -0.000006 0.263497 -0.317984
EDGE 1 -0.000006 0.263497 0.682016
ATOM 2 4 0.000006 0.736503 0.317984
EDGE 2 -0.000006 0.263497 0.682016
EDGE 2 0.081383 1.233697 0.219012
EDGE 2 -0.081383 0.766303 -0.219012
EDGE 2 -0.081383 0.766303 0.780988

#MMJT_TO_anneal_parms 21 18.200567257 7.188725590 4.987814588 1.207759758 1.545005290 2.203019117 0.081383125 0.233696933 0.219011669 0.000005971 0.736502779 0.317983977 0.101373818 0.037787655 0.223811773 -0.027163340 0.719035643 0.016377463 -0.096885532 0.643065825 0.549370218 0.670747856
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 6 1
# 0 12 1
# 0 13 1
# 1 13 1

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2L_2_442853

CIF file

CGD file