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10L_2_6018

Structure Data

Name

10L_2_6018

Type Code

cqe

Spacegroup

P 2/m

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

9.653

UC volume (Å³)

828.723

avg. TD₁₀

216

Lattice Parameters

6.196

26.733

7.113

90.000

135.303

90.000

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_10L_2_6018_2D_bgbmin.cif
# energy = 0.399404
#FD = 9.65 T-atoms/1000 Angstroms^3

_cell_length_a           6.1958
_cell_length_b           26.7335
_cell_length_c           7.1134
_cell_angle_alpha        90.0000
_cell_angle_beta         135.3026
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28466 0.20483 0.15311
O O_11_1 0.00000 0.16444 1.00000
O O_12_1 0.22644 0.25610 0.26001
O O_12_2 -0.22156 0.21373 0.10515
O O_12_3 0.64756 0.18804 0.40525
Si Si2 0.10107 0.23241 0.38216
O O_22_1 0.00000 0.26812 0.50000

_iza_sc_Energy_eV_TO2 = 0.399404

_iza_sc_FrameworkDensity = 9.653362

_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 0.284665 0.204826 0.153115
EDGE 1 -0.284665 0.204826 -0.153115
EDGE 1 0.101071 0.232412 0.382163
EDGE 1 -0.101071 0.232412 -0.382163
EDGE 1 0.898929 0.232412 0.617837
ATOM 2 4 0.101071 0.232412 0.382163
EDGE 2 -0.101071 0.232412 0.617837
EDGE 2 0.284665 0.204826 0.153115
EDGE 2 -0.284665 0.204826 -0.153115
EDGE 2 0.715335 0.204826 0.846885

#MMJT_TO_anneal_parms 21 6.195827714 26.733522806 7.113394068 2.361476223 0.284664843 0.204825977 0.153114646 0.101071494 0.232412486 0.382162849 0.164441958 0.226442077 0.256102289 0.260010896 -0.221561440 0.213734201 0.105148860 0.647564206 0.188038099 0.405245135 0.268115758 0.399403595
# Graph Descriptor
# 10
# 2
# 0 0 
# 5
# 0 3 0
# 0 0 1
# 0 3 1
# 0 7 1
# 1 4 1

Viewer

10L_2_6018

CIF file

CGD file